activity_comment string | activity_id int64 | assay_chembl_id string | assay_description string | assay_type string | bao_format string | bao_label string | canonical_smiles string | data_validity_comment null | document_chembl_id string | document_journal string | document_year int64 | molecule_chembl_id string | molecule_pref_name string | pchembl_value float64 | potential_duplicate int64 | qudt_units string | record_id int64 | relation string | src_id int64 | standard_flag int64 | standard_relation string | standard_type string | standard_units string | standard_value float64 | target_chembl_id string | target_organism string | target_pref_name string | target_tax_id string | text_value null | type string | units string | uo_units string | value string | ligand_efficiency__bei string | ligand_efficiency__le string | ligand_efficiency__lle string | ligand_efficiency__sei string | availability_type float64 | black_box_warning int64 | chirality int64 | first_approval float64 | helm_notation string | inorganic_flag int64 | max_phase string | molecule_type string | natural_product int64 | oral bool | parenteral bool | polymer_flag int64 | pref_name string | prodrug int64 | structure_type string | therapeutic_flag bool | topical bool | usan_stem string | usan_year float64 | withdrawn_flag bool | molecule_structures__canonical_smiles string | molecule_structures__molfile string | molecule_structures__standard_inchi string | molecule_structures__standard_inchi_key string | molecule_properties__alogp float64 | molecule_properties__aromatic_rings float64 | molecule_properties__full_molformula string | molecule_properties__full_mwt string | molecule_properties__hba float64 | molecule_properties__hbd float64 | molecule_properties__heavy_atoms float64 | molecule_properties__mw_freebase float64 | molecule_properties__np_likeness_score string | molecule_properties__num_ro5_violations float64 | molecule_properties__psa float64 | molecule_properties__qed_weighted float64 | molecule_properties__ro3_pass string | molecule_properties__rtb float64 | molecule_hierarchy__active_chembl_id string | molecule_hierarchy__molecule_chembl_id string | molecule_hierarchy__parent_chembl_id string | molecule_synonyms_flat string | cross_references_flat string | assay_category null | assay_cell_type string | assay_organism string | assay_strain string | assay_subcellular_fraction string | assay_tax_id float64 | assay_tissue string | assay_type_assay string | assay_type_description string | bao_format_assay string | bao_label_assay string | cell_chembl_id string | confidence_description string | confidence_score int64 | description string | document_chembl_id_assay string | relationship_description string | relationship_type string | src_assay_id null | src_id_assay int64 | target_chembl_id_assay string | tissue_chembl_id string | variant_sequence null | assay_parameters_flat string | target_organism_enriched string | target_pref_name_enriched string | species_group_flag bool | target_type string | tax_id float64 | uniprot_accession string | component_description string | component_type string | component_id float64 | n_components float64 | mechanism_of_action string | action_type string | direct_interaction float64 | disease_efficacy float64 | mechanism_comment string | selectivity_comment string | binding_site_comment string | mesh_headings string | efo_terms string | max_phase_for_ind string | n_indications float64 | doc__abstract string | doc__authors string | doc__doi string | doc__doi_chembl null | doc__first_page string | doc__issue string | doc__journal string | doc__patent_id null | doc__pubmed_id float64 | doc__src_id int64 | doc__title string | doc__volume string | doc__year int64 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
null | 87,455 | CHEMBL678967 | Relative binding affinity for estrogen receptor at 25 degree C | B | BAO_0000224 | protein format | C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](OC)C[C@@]21C | null | CHEMBL1126705 | J Med Chem | 1,993 | CHEMBL1628161 | MOXESTROL | null | 0 | null | 69,274 | = | 1 | 0 | = | RBA | null | 185 | CHEMBL2094114 | Rattus norvegicus | Estrogen receptor | 10116 | null | RBA | null | null | 185.0 | null | null | null | null | null | 0 | 1 | null | null | 0 | 2.0 | Small molecule | 1 | false | false | 0 | MOXESTROL | 0 | MOL | false | false | -estr- | null | false | C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](OC)C[C@@]21C |
RDKit 2D
27 30 0 0 1 0 0 0 0 0999 V2000
2.3917 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3917 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2042 -0.6792 0.0000 C 0 0 0 0... | InChI=1S/C21H26O3/c1-4-21(23)10-9-17-16-7-5-13-11-14(22)6-8-15(13)19(16)18(24-3)12-20(17,21)2/h1,6,8,11,16-19,22-23H,5,7,9-10,12H2,2-3H3/t16-,17-,18-,19+,20-,21-/m0/s1 | MTMZZIPTQITGCY-OLGWUGKESA-N | 3.24 | 1 | C21H26O3 | 326.44 | 3 | 2 | 24 | 326.44 | 1.80 | 0 | 49.69 | 0.78 | N | 1 | CHEMBL1628161 | CHEMBL1628161 | CHEMBL1628161 | Moxestrol [ATC] | Moxestrol [INN] | R 2858 [RESEARCH_CODE] | R-2858 [RESEARCH_CODE] | null | null | null | Rattus norvegicus | null | null | 10,116 | null | B | Binding | BAO_0000224 | protein format | null | Multiple direct protein targets may be assigned | 5 | Relative binding affinity for estrogen receptor at 25 degree C | CHEMBL1126705 | Direct protein target assigned | D | null | 1 | CHEMBL2094114 | null | null | null | Rattus norvegicus | Estrogen receptor | false | PROTEIN FAMILY | 10,116 | P06211 | Estrogen receptor | PROTEIN | 1,060 | 2 | null | null | null | null | null | null | null | null | null | null | null | In order to understand the structural features that might lead to an estrogen receptor (ER) based breast tumor imaging agent with improved uptake characteristics, we have synthesized several new analogs of 16 beta-fluoroestradiol (beta FES) and studied their tissue distribution in immature rats. The compounds we prepar... | VanBrocklin HF, Carlson KE, Katzenellenbogen JA, Welch MJ. | 10.1021/jm00063a012 | null | 1619 | 11 | J Med Chem | null | 7,684,451 | 1 | 16 beta-([18F]fluoro)estrogens: systematic investigation of a new series of fluorine-18-labeled estrogens as potential imaging agents for estrogen-receptor-positive breast tumors. | 36 | 1,993 |
null | 87,456 | CHEMBL640156 | Partition coefficient (logP) | P | BAO_0000100 | small-molecule physicochemical format | C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](OC)C[C@@]21C | null | CHEMBL1126705 | J Med Chem | 1,993 | CHEMBL1628161 | MOXESTROL | null | 0 | null | 69,274 | = | 1 | 1 | = | LogP | null | 3.01 | CHEMBL2362975 | null | No relevant target | null | null | logP | null | null | 3.01 | null | null | null | null | null | 0 | 1 | null | null | 0 | 2.0 | Small molecule | 1 | false | false | 0 | MOXESTROL | 0 | MOL | false | false | -estr- | null | false | C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](OC)C[C@@]21C |
RDKit 2D
27 30 0 0 1 0 0 0 0 0999 V2000
2.3917 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3917 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2042 -0.6792 0.0000 C 0 0 0 0... | InChI=1S/C21H26O3/c1-4-21(23)10-9-17-16-7-5-13-11-14(22)6-8-15(13)19(16)18(24-3)12-20(17,21)2/h1,6,8,11,16-19,22-23H,5,7,9-10,12H2,2-3H3/t16-,17-,18-,19+,20-,21-/m0/s1 | MTMZZIPTQITGCY-OLGWUGKESA-N | 3.24 | 1 | C21H26O3 | 326.44 | 3 | 2 | 24 | 326.44 | 1.80 | 0 | 49.69 | 0.78 | N | 1 | CHEMBL1628161 | CHEMBL1628161 | CHEMBL1628161 | Moxestrol [ATC] | Moxestrol [INN] | R 2858 [RESEARCH_CODE] | R-2858 [RESEARCH_CODE] | null | null | null | null | null | null | null | null | P | Physicochemical | BAO_0000100 | small-molecule physicochemical format | null | Default value - Target unknown or has yet to be assigned | 0 | Partition coefficient (logP) | CHEMBL1126705 | Default value - Target has yet to be curated | U | null | 1 | CHEMBL2362975 | null | null | null | null | No relevant target | false | NO TARGET | null | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | In order to understand the structural features that might lead to an estrogen receptor (ER) based breast tumor imaging agent with improved uptake characteristics, we have synthesized several new analogs of 16 beta-fluoroestradiol (beta FES) and studied their tissue distribution in immature rats. The compounds we prepar... | VanBrocklin HF, Carlson KE, Katzenellenbogen JA, Welch MJ. | 10.1021/jm00063a012 | null | 1619 | 11 | J Med Chem | null | 7,684,451 | 1 | 16 beta-([18F]fluoro)estrogens: systematic investigation of a new series of fluorine-18-labeled estrogens as potential imaging agents for estrogen-receptor-positive breast tumors. | 36 | 1,993 |
null | 87,457 | CHEMBL677821 | Nonspecific binding affinity (NSB) for estrogen receptor | B | BAO_0000224 | protein format | C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](OC)C[C@@]21C | null | CHEMBL1126705 | J Med Chem | 1,993 | CHEMBL1628161 | MOXESTROL | null | 0 | null | 69,274 | = | 1 | 0 | = | NSB | null | 0.76 | CHEMBL2094114 | Rattus norvegicus | Estrogen receptor | 10116 | null | NSB | null | null | 0.76 | null | null | null | null | null | 0 | 1 | null | null | 0 | 2.0 | Small molecule | 1 | false | false | 0 | MOXESTROL | 0 | MOL | false | false | -estr- | null | false | C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](OC)C[C@@]21C |
RDKit 2D
27 30 0 0 1 0 0 0 0 0999 V2000
2.3917 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3917 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2042 -0.6792 0.0000 C 0 0 0 0... | InChI=1S/C21H26O3/c1-4-21(23)10-9-17-16-7-5-13-11-14(22)6-8-15(13)19(16)18(24-3)12-20(17,21)2/h1,6,8,11,16-19,22-23H,5,7,9-10,12H2,2-3H3/t16-,17-,18-,19+,20-,21-/m0/s1 | MTMZZIPTQITGCY-OLGWUGKESA-N | 3.24 | 1 | C21H26O3 | 326.44 | 3 | 2 | 24 | 326.44 | 1.80 | 0 | 49.69 | 0.78 | N | 1 | CHEMBL1628161 | CHEMBL1628161 | CHEMBL1628161 | Moxestrol [ATC] | Moxestrol [INN] | R 2858 [RESEARCH_CODE] | R-2858 [RESEARCH_CODE] | null | null | null | Rattus norvegicus | null | null | 10,116 | null | B | Binding | BAO_0000224 | protein format | null | Multiple direct protein targets may be assigned | 5 | Nonspecific binding affinity (NSB) for estrogen receptor | CHEMBL1126705 | Direct protein target assigned | D | null | 1 | CHEMBL2094114 | null | null | null | Rattus norvegicus | Estrogen receptor | false | PROTEIN FAMILY | 10,116 | P06211 | Estrogen receptor | PROTEIN | 1,060 | 2 | null | null | null | null | null | null | null | null | null | null | null | In order to understand the structural features that might lead to an estrogen receptor (ER) based breast tumor imaging agent with improved uptake characteristics, we have synthesized several new analogs of 16 beta-fluoroestradiol (beta FES) and studied their tissue distribution in immature rats. The compounds we prepar... | VanBrocklin HF, Carlson KE, Katzenellenbogen JA, Welch MJ. | 10.1021/jm00063a012 | null | 1619 | 11 | J Med Chem | null | 7,684,451 | 1 | 16 beta-([18F]fluoro)estrogens: systematic investigation of a new series of fluorine-18-labeled estrogens as potential imaging agents for estrogen-receptor-positive breast tumors. | 36 | 1,993 |
null | 87,458 | CHEMBL801821 | Relative binding affinity against sex steroid binding protein (SBP) | B | BAO_0000357 | single protein format | C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](OC)C[C@@]21C | null | CHEMBL1126705 | J Med Chem | 1,993 | CHEMBL1628161 | MOXESTROL | null | 0 | null | 69,274 | = | 1 | 0 | = | RBA | null | 0.071 | CHEMBL3305 | Homo sapiens | Sex hormone-binding globulin | 9606 | null | RBA | null | null | 0.071 | null | null | null | null | null | 0 | 1 | null | null | 0 | 2.0 | Small molecule | 1 | false | false | 0 | MOXESTROL | 0 | MOL | false | false | -estr- | null | false | C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](OC)C[C@@]21C |
RDKit 2D
27 30 0 0 1 0 0 0 0 0999 V2000
2.3917 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3917 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2042 -0.6792 0.0000 C 0 0 0 0... | InChI=1S/C21H26O3/c1-4-21(23)10-9-17-16-7-5-13-11-14(22)6-8-15(13)19(16)18(24-3)12-20(17,21)2/h1,6,8,11,16-19,22-23H,5,7,9-10,12H2,2-3H3/t16-,17-,18-,19+,20-,21-/m0/s1 | MTMZZIPTQITGCY-OLGWUGKESA-N | 3.24 | 1 | C21H26O3 | 326.44 | 3 | 2 | 24 | 326.44 | 1.80 | 0 | 49.69 | 0.78 | N | 1 | CHEMBL1628161 | CHEMBL1628161 | CHEMBL1628161 | Moxestrol [ATC] | Moxestrol [INN] | R 2858 [RESEARCH_CODE] | R-2858 [RESEARCH_CODE] | null | null | null | Homo sapiens | null | null | 9,606 | null | B | Binding | BAO_0000357 | single protein format | null | Direct single protein target assigned | 9 | Relative binding affinity against sex steroid binding protein (SBP) | CHEMBL1126705 | Direct protein target assigned | D | null | 1 | CHEMBL3305 | null | null | null | Homo sapiens | Sex hormone-binding globulin | false | SINGLE PROTEIN | 9,606 | P04278 | Sex hormone-binding globulin | PROTEIN | 1,625 | 1 | null | null | null | null | null | null | null | null | null | null | null | In order to understand the structural features that might lead to an estrogen receptor (ER) based breast tumor imaging agent with improved uptake characteristics, we have synthesized several new analogs of 16 beta-fluoroestradiol (beta FES) and studied their tissue distribution in immature rats. The compounds we prepar... | VanBrocklin HF, Carlson KE, Katzenellenbogen JA, Welch MJ. | 10.1021/jm00063a012 | null | 1619 | 11 | J Med Chem | null | 7,684,451 | 1 | 16 beta-([18F]fluoro)estrogens: systematic investigation of a new series of fluorine-18-labeled estrogens as potential imaging agents for estrogen-receptor-positive breast tumors. | 36 | 1,993 |
null | 87,459 | CHEMBL642833 | Relative binding affinity for Alphafetoprotein | B | BAO_0000357 | single protein format | C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](OC)C[C@@]21C | null | CHEMBL1126705 | J Med Chem | 1,993 | CHEMBL1628161 | MOXESTROL | null | 0 | null | 69,274 | = | 1 | 0 | = | RBA | null | 0.023 | CHEMBL3141 | Rattus norvegicus | Alpha-fetoprotein | 10116 | null | RBA | null | null | 0.023 | null | null | null | null | null | 0 | 1 | null | null | 0 | 2.0 | Small molecule | 1 | false | false | 0 | MOXESTROL | 0 | MOL | false | false | -estr- | null | false | C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](OC)C[C@@]21C |
RDKit 2D
27 30 0 0 1 0 0 0 0 0999 V2000
2.3917 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3917 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2042 -0.6792 0.0000 C 0 0 0 0... | InChI=1S/C21H26O3/c1-4-21(23)10-9-17-16-7-5-13-11-14(22)6-8-15(13)19(16)18(24-3)12-20(17,21)2/h1,6,8,11,16-19,22-23H,5,7,9-10,12H2,2-3H3/t16-,17-,18-,19+,20-,21-/m0/s1 | MTMZZIPTQITGCY-OLGWUGKESA-N | 3.24 | 1 | C21H26O3 | 326.44 | 3 | 2 | 24 | 326.44 | 1.80 | 0 | 49.69 | 0.78 | N | 1 | CHEMBL1628161 | CHEMBL1628161 | CHEMBL1628161 | Moxestrol [ATC] | Moxestrol [INN] | R 2858 [RESEARCH_CODE] | R-2858 [RESEARCH_CODE] | null | null | null | Rattus norvegicus | null | null | 10,116 | null | B | Binding | BAO_0000357 | single protein format | null | Direct single protein target assigned | 9 | Relative binding affinity for Alphafetoprotein | CHEMBL1126705 | Direct protein target assigned | D | null | 1 | CHEMBL3141 | null | null | null | Rattus norvegicus | Alpha-fetoprotein | false | SINGLE PROTEIN | 10,116 | P02773 | Alpha-fetoprotein | PROTEIN | 1,466 | 1 | null | null | null | null | null | null | null | null | null | null | null | In order to understand the structural features that might lead to an estrogen receptor (ER) based breast tumor imaging agent with improved uptake characteristics, we have synthesized several new analogs of 16 beta-fluoroestradiol (beta FES) and studied their tissue distribution in immature rats. The compounds we prepar... | VanBrocklin HF, Carlson KE, Katzenellenbogen JA, Welch MJ. | 10.1021/jm00063a012 | null | 1619 | 11 | J Med Chem | null | 7,684,451 | 1 | 16 beta-([18F]fluoro)estrogens: systematic investigation of a new series of fluorine-18-labeled estrogens as potential imaging agents for estrogen-receptor-positive breast tumors. | 36 | 1,993 |
null | 87,460 | CHEMBL844270 | Binding selectivity index (BSI) as the relative affinity for estrogen receptor at 25 degree C and no-specific binding | B | BAO_0000224 | protein format | C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](OC)C[C@@]21C | null | CHEMBL1126705 | J Med Chem | 1,993 | CHEMBL1628161 | MOXESTROL | null | 0 | null | 69,274 | = | 1 | 0 | = | BSI | null | 243 | CHEMBL2094114 | Rattus norvegicus | Estrogen receptor | 10116 | null | BSI | null | null | 243.0 | null | null | null | null | null | 0 | 1 | null | null | 0 | 2.0 | Small molecule | 1 | false | false | 0 | MOXESTROL | 0 | MOL | false | false | -estr- | null | false | C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](OC)C[C@@]21C |
RDKit 2D
27 30 0 0 1 0 0 0 0 0999 V2000
2.3917 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3000 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3917 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2042 -0.6792 0.0000 C 0 0 0 0... | InChI=1S/C21H26O3/c1-4-21(23)10-9-17-16-7-5-13-11-14(22)6-8-15(13)19(16)18(24-3)12-20(17,21)2/h1,6,8,11,16-19,22-23H,5,7,9-10,12H2,2-3H3/t16-,17-,18-,19+,20-,21-/m0/s1 | MTMZZIPTQITGCY-OLGWUGKESA-N | 3.24 | 1 | C21H26O3 | 326.44 | 3 | 2 | 24 | 326.44 | 1.80 | 0 | 49.69 | 0.78 | N | 1 | CHEMBL1628161 | CHEMBL1628161 | CHEMBL1628161 | Moxestrol [ATC] | Moxestrol [INN] | R 2858 [RESEARCH_CODE] | R-2858 [RESEARCH_CODE] | null | null | null | Rattus norvegicus | null | null | 10,116 | null | B | Binding | BAO_0000224 | protein format | null | Multiple direct protein targets may be assigned | 5 | Binding selectivity index (BSI) as the relative affinity for estrogen receptor at 25 degree C and no-specific binding | CHEMBL1126705 | Direct protein target assigned | D | null | 1 | CHEMBL2094114 | null | null | null | Rattus norvegicus | Estrogen receptor | false | PROTEIN FAMILY | 10,116 | P06211 | Estrogen receptor | PROTEIN | 1,060 | 2 | null | null | null | null | null | null | null | null | null | null | null | In order to understand the structural features that might lead to an estrogen receptor (ER) based breast tumor imaging agent with improved uptake characteristics, we have synthesized several new analogs of 16 beta-fluoroestradiol (beta FES) and studied their tissue distribution in immature rats. The compounds we prepar... | VanBrocklin HF, Carlson KE, Katzenellenbogen JA, Welch MJ. | 10.1021/jm00063a012 | null | 1619 | 11 | J Med Chem | null | 7,684,451 | 1 | 16 beta-([18F]fluoro)estrogens: systematic investigation of a new series of fluorine-18-labeled estrogens as potential imaging agents for estrogen-receptor-positive breast tumors. | 36 | 1,993 |
null | 87,462 | CHEMBL703854 | Kinetic parameter (Km) for hydrolysis of LTA4 hydrolase purified from human leukocytes | B | BAO_0000019 | assay format | O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1CCCN1 | null | CHEMBL1126810 | J Med Chem | 1,993 | CHEMBL68535 | null | null | 1 | http://www.openphacts.org/units/Nanomolar | 123,401 | = | 1 | 1 | = | Km | nM | 100,000 | CHEMBL4618 | Homo sapiens | Leukotriene A-4 hydrolase | 9606 | null | Km | uM | UO_0000065 | 100.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1CCCN1 |
RDKit 2D
17 18 0 0 1 0 0 0 0 0999 V2000
4.2125 0.6375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6542 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3750 -1.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5042 0.2208 0.0000 C 0 0 0 0... | InChI=1S/C11H13N3O3/c15-11(10-2-1-7-12-10)13-8-3-5-9(6-4-8)14(16)17/h3-6,10,12H,1-2,7H2,(H,13,15)/t10-/m0/s1 | JWXPYNYNEUYKOW-JTQLQIEISA-N | 1.29 | 1 | C11H13N3O3 | 235.24 | 4 | 2 | 17 | 235.24 | -1.39 | 0 | 84.27 | 0.61 | N | 3 | CHEMBL68535 | CHEMBL68535 | CHEMBL68535 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000019 | assay format | null | Homologous single protein target assigned | 8 | Kinetic parameter (Km) for hydrolysis of LTA4 hydrolase purified from human leukocytes | CHEMBL1126810 | Homologous protein target assigned | H | null | 1 | CHEMBL4618 | null | null | null | Homo sapiens | Leukotriene A-4 hydrolase | false | SINGLE PROTEIN | 9,606 | P09960 | Leukotriene A-4 hydrolase | PROTEIN | 2,935 | 1 | null | null | null | null | null | null | null | null | null | null | null | Leukotriene A4 hydrolase is a zinc-containing enzyme which exhibits both epoxide hydrolase and aminopeptidase activities. Since the enzyme product leukotriene B4 is an inflammatory mediator, it is of interest to develop selective inhibitors of leukotriene A4 hydrolase as potential antiinflammatory agents and as mechani... | Yuan W, Munoz B, Wong CH, Haeggström JZ, Wetterholm A, Samuelsson B. | 10.1021/jm00054a004 | null | 211 | 2 | J Med Chem | null | 8,423,594 | 1 | Development of selective tight-binding inhibitors of leukotriene A4 hydrolase. | 36 | 1,993 |
null | 87,463 | CHEMBL703860 | Kinetic parameter kcat against LTA4 hydrolase purified from human leukocytes | B | BAO_0000019 | assay format | O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1CCCN1 | null | CHEMBL1126810 | J Med Chem | 1,993 | CHEMBL68535 | null | null | 0 | null | 123,401 | = | 1 | 0 | = | k cat | s-1 | 1.5 | CHEMBL4618 | Homo sapiens | Leukotriene A-4 hydrolase | 9606 | null | k cat | s-1 | null | 1.5 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1CCCN1 |
RDKit 2D
17 18 0 0 1 0 0 0 0 0999 V2000
4.2125 0.6375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6542 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3750 -1.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5042 0.2208 0.0000 C 0 0 0 0... | InChI=1S/C11H13N3O3/c15-11(10-2-1-7-12-10)13-8-3-5-9(6-4-8)14(16)17/h3-6,10,12H,1-2,7H2,(H,13,15)/t10-/m0/s1 | JWXPYNYNEUYKOW-JTQLQIEISA-N | 1.29 | 1 | C11H13N3O3 | 235.24 | 4 | 2 | 17 | 235.24 | -1.39 | 0 | 84.27 | 0.61 | N | 3 | CHEMBL68535 | CHEMBL68535 | CHEMBL68535 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000019 | assay format | null | Homologous single protein target assigned | 8 | Kinetic parameter kcat against LTA4 hydrolase purified from human leukocytes | CHEMBL1126810 | Homologous protein target assigned | H | null | 1 | CHEMBL4618 | null | null | null | Homo sapiens | Leukotriene A-4 hydrolase | false | SINGLE PROTEIN | 9,606 | P09960 | Leukotriene A-4 hydrolase | PROTEIN | 2,935 | 1 | null | null | null | null | null | null | null | null | null | null | null | Leukotriene A4 hydrolase is a zinc-containing enzyme which exhibits both epoxide hydrolase and aminopeptidase activities. Since the enzyme product leukotriene B4 is an inflammatory mediator, it is of interest to develop selective inhibitors of leukotriene A4 hydrolase as potential antiinflammatory agents and as mechani... | Yuan W, Munoz B, Wong CH, Haeggström JZ, Wetterholm A, Samuelsson B. | 10.1021/jm00054a004 | null | 211 | 2 | J Med Chem | null | 8,423,594 | 1 | Development of selective tight-binding inhibitors of leukotriene A4 hydrolase. | 36 | 1,993 |
null | 87,464 | CHEMBL703856 | Kinetic parameter Vmax against LTA4 hydrolase purified from human leukocytes was determined | B | BAO_0000019 | assay format | O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1CCCN1 | null | CHEMBL1126810 | J Med Chem | 1,993 | CHEMBL68535 | null | null | 1 | null | 123,401 | = | 1 | 0 | = | Vmax | nM min-1 mg-1 | 135 | CHEMBL4618 | Homo sapiens | Leukotriene A-4 hydrolase | 9606 | null | Vmax | nM min-1 mg-1 | null | 135.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1CCCN1 |
RDKit 2D
17 18 0 0 1 0 0 0 0 0999 V2000
4.2125 0.6375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6542 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3750 -1.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5042 0.2208 0.0000 C 0 0 0 0... | InChI=1S/C11H13N3O3/c15-11(10-2-1-7-12-10)13-8-3-5-9(6-4-8)14(16)17/h3-6,10,12H,1-2,7H2,(H,13,15)/t10-/m0/s1 | JWXPYNYNEUYKOW-JTQLQIEISA-N | 1.29 | 1 | C11H13N3O3 | 235.24 | 4 | 2 | 17 | 235.24 | -1.39 | 0 | 84.27 | 0.61 | N | 3 | CHEMBL68535 | CHEMBL68535 | CHEMBL68535 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000019 | assay format | null | Homologous single protein target assigned | 8 | Kinetic parameter Vmax against LTA4 hydrolase purified from human leukocytes was determined | CHEMBL1126810 | Homologous protein target assigned | H | null | 1 | CHEMBL4618 | null | null | null | Homo sapiens | Leukotriene A-4 hydrolase | false | SINGLE PROTEIN | 9,606 | P09960 | Leukotriene A-4 hydrolase | PROTEIN | 2,935 | 1 | null | null | null | null | null | null | null | null | null | null | null | Leukotriene A4 hydrolase is a zinc-containing enzyme which exhibits both epoxide hydrolase and aminopeptidase activities. Since the enzyme product leukotriene B4 is an inflammatory mediator, it is of interest to develop selective inhibitors of leukotriene A4 hydrolase as potential antiinflammatory agents and as mechani... | Yuan W, Munoz B, Wong CH, Haeggström JZ, Wetterholm A, Samuelsson B. | 10.1021/jm00054a004 | null | 211 | 2 | J Med Chem | null | 8,423,594 | 1 | Development of selective tight-binding inhibitors of leukotriene A4 hydrolase. | 36 | 1,993 |
null | 87,465 | CHEMBL848575 | Ratio kcat /Km (1/M 1/s) | B | BAO_0000019 | assay format | O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1CCCN1 | null | CHEMBL1126810 | J Med Chem | 1,993 | CHEMBL68535 | null | null | 0 | null | 123,401 | = | 1 | 0 | = | Ratio | null | 0.0015 | CHEMBL612545 | null | Unchecked | null | null | Ratio | null | null | 0.0015 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1CCCN1 |
RDKit 2D
17 18 0 0 1 0 0 0 0 0999 V2000
4.2125 0.6375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6542 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3750 -1.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5042 0.2208 0.0000 C 0 0 0 0... | InChI=1S/C11H13N3O3/c15-11(10-2-1-7-12-10)13-8-3-5-9(6-4-8)14(16)17/h3-6,10,12H,1-2,7H2,(H,13,15)/t10-/m0/s1 | JWXPYNYNEUYKOW-JTQLQIEISA-N | 1.29 | 1 | C11H13N3O3 | 235.24 | 4 | 2 | 17 | 235.24 | -1.39 | 0 | 84.27 | 0.61 | N | 3 | CHEMBL68535 | CHEMBL68535 | CHEMBL68535 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000019 | assay format | null | Default value - Target unknown or has yet to be assigned | 0 | Ratio kcat /Km (1/M 1/s) | CHEMBL1126810 | Default value - Target has yet to be curated | U | null | 1 | CHEMBL612545 | null | null | null | null | Unchecked | false | UNCHECKED | null | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | Leukotriene A4 hydrolase is a zinc-containing enzyme which exhibits both epoxide hydrolase and aminopeptidase activities. Since the enzyme product leukotriene B4 is an inflammatory mediator, it is of interest to develop selective inhibitors of leukotriene A4 hydrolase as potential antiinflammatory agents and as mechani... | Yuan W, Munoz B, Wong CH, Haeggström JZ, Wetterholm A, Samuelsson B. | 10.1021/jm00054a004 | null | 211 | 2 | J Med Chem | null | 8,423,594 | 1 | Development of selective tight-binding inhibitors of leukotriene A4 hydrolase. | 36 | 1,993 |
null | 87,466 | CHEMBL706177 | Inhibition of amidase activity of LTA4 hydrolase purified from human leukocytes | B | BAO_0000019 | assay format | CC(C)C[C@H](NC(=O)C(=O)[C@@H](N)Cc1ccccc1)C(=O)O | null | CHEMBL1126810 | J Med Chem | 1,993 | CHEMBL71853 | null | 6.3 | 0 | http://www.openphacts.org/units/Nanomolar | 123,372 | = | 1 | 1 | = | IC50 | nM | 500 | CHEMBL4618 | Homo sapiens | Leukotriene A-4 hydrolase | 9606 | null | IC50 | uM | UO_0000065 | 0.5 | 20.57 | 0.39 | 5.56 | 5.75 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CC(C)C[C@H](NC(=O)C(=O)[C@@H](N)Cc1ccccc1)C(=O)O |
RDKit 2D
22 22 0 0 1 0 0 0 0 0999 V2000
2.4292 -3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9125 -3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9500 -3.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4667 -3.4625 0.0000 C 0 0 0 0... | InChI=1S/C16H22N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13-/m0/s1 | ZHKQDDSZZVFWOF-STQMWFEESA-N | 0.74 | 1 | C16H22N2O4 | 306.36 | 4 | 3 | 22 | 306.36 | 0.14 | 0 | 109.49 | 0.61 | N | 8 | CHEMBL71853 | CHEMBL71853 | CHEMBL71853 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000019 | assay format | null | Homologous single protein target assigned | 8 | Inhibition of amidase activity of LTA4 hydrolase purified from human leukocytes | CHEMBL1126810 | Homologous protein target assigned | H | null | 1 | CHEMBL4618 | null | null | null | Homo sapiens | Leukotriene A-4 hydrolase | false | SINGLE PROTEIN | 9,606 | P09960 | Leukotriene A-4 hydrolase | PROTEIN | 2,935 | 1 | null | null | null | null | null | null | null | null | null | null | null | Leukotriene A4 hydrolase is a zinc-containing enzyme which exhibits both epoxide hydrolase and aminopeptidase activities. Since the enzyme product leukotriene B4 is an inflammatory mediator, it is of interest to develop selective inhibitors of leukotriene A4 hydrolase as potential antiinflammatory agents and as mechani... | Yuan W, Munoz B, Wong CH, Haeggström JZ, Wetterholm A, Samuelsson B. | 10.1021/jm00054a004 | null | 211 | 2 | J Med Chem | null | 8,423,594 | 1 | Development of selective tight-binding inhibitors of leukotriene A4 hydrolase. | 36 | 1,993 |
null | 87,467 | CHEMBL790954 | Compound was tested in vitro to antagonize CRF-induced release of ACTH by rat pituitary cells in culture | F | BAO_0000218 | organism-based format | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC... | null | CHEMBL1126829 | J Med Chem | 1,993 | CHEMBL439302 | null | null | 0 | null | 180,068 | = | 1 | 0 | = | Potency | null | 0.12 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | Potency | null | null | 0.12 | null | null | null | null | -1 | 0 | -1 | null | PEPTIDE1{S.L.T.F.H.L.L.R.E.V.L.E.M.A.R.A.E.Q.L.A.Q.Q.A.H.S.N.R.K.L.M.E.I.[dalloI].[am]}$$$$ | -1 | null | Protein | 0 | false | false | 0 | null | -1 | BOTH | false | false | null | null | false | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC... |
RDKit 2D
271273 0 0 1 0 0 0 0 0999 V2000
-1.3583 -1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3917 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3208 -50.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3583 -2.5625 0.0000 N 0 0 0 0... | InChI=1S/C169H284N52O48S2/c1-26-87(17)131(134(176)237)219-165(268)132(88(18)27-2)220-152(255)108(48-55-129(235)236)203-150(253)110(57-63-271-25)206-155(258)112(65-81(5)6)210-145(248)98(38-31-32-58-170)197-143(246)100(40-34-60-186-168(179)180)199-161(264)120(73-125(175)228)214-163(266)121(77-223)217-160(263)118(71-95-74... | FZDDMVVJHQVUQJ-DDPJQGERSA-N | null | null | C169H284N52O48S2 | 3876.58 | null | null | null | 3,876.58 | null | null | null | null | null | null | CHEMBL439302 | CHEMBL439302 | CHEMBL439302 | null | null | null | Pituitary gland cell | Rattus norvegicus | null | null | 10,116 | null | F | Functional | BAO_0000218 | organism-based format | CHEMBL3988382 | Target assigned is non-molecular | 1 | Compound was tested in vitro to antagonize CRF-induced release of ACTH by rat pituitary cells in culture | CHEMBL1126829 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | null | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | Two series of CRF antagonists with N alpha- and C alpha-methylated alanine and leucines were evaluated for their biological activities in vitro and in vivo in several systems. The poly-N-methylated analogue of alpha-helical-CRF9-41, [N alpha MeLeu10,15,27,37,N alpha MeAla22,32,41]-alpha-Hel-CRF9-41, was found to be con... | Hernandez JF, Kornreich W, Rivier C, Miranda A, Yamamoto G, Andrews J, Taché Y, Vale W, Rivier J. | 10.1021/jm00072a004 | null | 2860 | 20 | J Med Chem | null | 8,411,001 | 1 | Synthesis and relative potencies of new constrained CRF antagonists. | 36 | 1,993 |
null | 87,468 | CHEMBL785058 | Percent intrinsic activity was determined in rat pituitary cells | F | BAO_0000218 | organism-based format | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC... | null | CHEMBL1126829 | J Med Chem | 1,993 | CHEMBL439302 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 180,068 | = | 1 | 0 | = | IA | % | 14 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | IA | % | UO_0000187 | 14.0 | null | null | null | null | -1 | 0 | -1 | null | PEPTIDE1{S.L.T.F.H.L.L.R.E.V.L.E.M.A.R.A.E.Q.L.A.Q.Q.A.H.S.N.R.K.L.M.E.I.[dalloI].[am]}$$$$ | -1 | null | Protein | 0 | false | false | 0 | null | -1 | BOTH | false | false | null | null | false | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC... |
RDKit 2D
271273 0 0 1 0 0 0 0 0999 V2000
-1.3583 -1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3917 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3208 -50.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3583 -2.5625 0.0000 N 0 0 0 0... | InChI=1S/C169H284N52O48S2/c1-26-87(17)131(134(176)237)219-165(268)132(88(18)27-2)220-152(255)108(48-55-129(235)236)203-150(253)110(57-63-271-25)206-155(258)112(65-81(5)6)210-145(248)98(38-31-32-58-170)197-143(246)100(40-34-60-186-168(179)180)199-161(264)120(73-125(175)228)214-163(266)121(77-223)217-160(263)118(71-95-74... | FZDDMVVJHQVUQJ-DDPJQGERSA-N | null | null | C169H284N52O48S2 | 3876.58 | null | null | null | 3,876.58 | null | null | null | null | null | null | CHEMBL439302 | CHEMBL439302 | CHEMBL439302 | null | null | null | Pituitary gland cell | Rattus norvegicus | null | null | 10,116 | null | F | Functional | BAO_0000218 | organism-based format | CHEMBL3988382 | Target assigned is non-molecular | 1 | Percent intrinsic activity was determined in rat pituitary cells | CHEMBL1126829 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | null | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | Two series of CRF antagonists with N alpha- and C alpha-methylated alanine and leucines were evaluated for their biological activities in vitro and in vivo in several systems. The poly-N-methylated analogue of alpha-helical-CRF9-41, [N alpha MeLeu10,15,27,37,N alpha MeAla22,32,41]-alpha-Hel-CRF9-41, was found to be con... | Hernandez JF, Kornreich W, Rivier C, Miranda A, Yamamoto G, Andrews J, Taché Y, Vale W, Rivier J. | 10.1021/jm00072a004 | null | 2860 | 20 | J Med Chem | null | 8,411,001 | 1 | Synthesis and relative potencies of new constrained CRF antagonists. | 36 | 1,993 |
null | 87,469 | CHEMBL755096 | In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]HACBOGly binding in mouse kidney | B | BAO_0000218 | organism-based format | CC(c1ccc(F)cc1)C(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O | null | CHEMBL1127630 | J Med Chem | 1,994 | CHEMBL273724 | null | 8.23 | 0 | http://www.openphacts.org/units/Nanomolar | 9,167 | = | 1 | 1 | = | IC50 | nM | 5.9 | CHEMBL1944 | Homo sapiens | Neprilysin | 9606 | null | IC50 | nM | UO_0000065 | 5.9 | 21.02 | 0.42 | 5.24 | 9.50 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CC(c1ccc(F)cc1)C(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O |
RDKit 2D
27 28 0 0 0 0 0 0 0 0999 V2000
-0.4583 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9750 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0667 -0.8667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5792 -0.5667 0.0000 C 0 0 0 0... | InChI=1S/C20H22FNO4S/c1-12(14-4-6-15(21)7-5-14)17(11-27)19(24)22-18(20(25)26)10-13-2-8-16(23)9-3-13/h2-9,12,17-18,23,27H,10-11H2,1H3,(H,22,24)(H,25,26) | XXIGJGUCZPOAQV-UHFFFAOYSA-N | 2.99 | 2 | C20H22FNO4S | 391.46 | 4 | 4 | 27 | 391.46 | -0.09 | 0 | 86.63 | 0.52 | N | 8 | CHEMBL273724 | CHEMBL273724 | CHEMBL273724 | null | null | null | null | Mus musculus | null | null | 10,090 | null | B | Binding | BAO_0000218 | organism-based format | null | Homologous single protein target assigned | 8 | In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]HACBOGly binding in mouse kidney | CHEMBL1127630 | Homologous protein target assigned | H | null | 1 | CHEMBL1944 | null | null | null | Homo sapiens | Neprilysin | false | SINGLE PROTEIN | 9,606 | P08473 | Neprilysin | PROTEIN | 267 | 1 | null | null | null | null | null | null | null | null | null | null | null | In the treatment of cardiovascular diseases, it could be of therapeutic interest to associate the hypotensive effects resulting from the inhibition of angiotensin II formation, ensured by endothelial angiotensin-converting enzyme (ACE), with the diuretic and natriuretic responses due to the protection of the endogenous... | Fournié-Zaluski MC, Coric P, Turcaud S, Rousselet N, Gonzalez W, Barbe B, Pham I, Jullian N, Michel JB, Roques BP. | 10.1021/jm00034a005 | null | 1070 | 8 | J Med Chem | null | 8,164,250 | 1 | New dual inhibitors of neutral endopeptidase and angiotensin-converting enzyme: rational design, bioavailability, and pharmacological responses in experimental hypertension. | 37 | 1,994 |
null | 87,470 | CHEMBL647116 | Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung | B | BAO_0000357 | single protein format | CC(c1ccc(F)cc1)C(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O | null | CHEMBL1127630 | J Med Chem | 1,994 | CHEMBL273724 | null | 8.16 | 0 | http://www.openphacts.org/units/Nanomolar | 9,167 | = | 1 | 1 | = | IC50 | nM | 6.9 | CHEMBL2994 | Mus musculus | Angiotensin-converting enzyme | 10090 | null | IC50 | nM | UO_0000065 | 6.9 | 20.85 | 0.41 | 5.17 | 9.42 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CC(c1ccc(F)cc1)C(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)O |
RDKit 2D
27 28 0 0 0 0 0 0 0 0999 V2000
-0.4583 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9750 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0667 -0.8667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5792 -0.5667 0.0000 C 0 0 0 0... | InChI=1S/C20H22FNO4S/c1-12(14-4-6-15(21)7-5-14)17(11-27)19(24)22-18(20(25)26)10-13-2-8-16(23)9-3-13/h2-9,12,17-18,23,27H,10-11H2,1H3,(H,22,24)(H,25,26) | XXIGJGUCZPOAQV-UHFFFAOYSA-N | 2.99 | 2 | C20H22FNO4S | 391.46 | 4 | 4 | 27 | 391.46 | -0.09 | 0 | 86.63 | 0.52 | N | 8 | CHEMBL273724 | CHEMBL273724 | CHEMBL273724 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung | CHEMBL1127630 | Homologous protein target assigned | H | null | 1 | CHEMBL2994 | null | null | null | Mus musculus | Angiotensin-converting enzyme | false | SINGLE PROTEIN | 10,090 | P09470 | Angiotensin-converting enzyme | PROTEIN | 1,324 | 1 | null | null | null | null | null | null | null | null | null | null | null | In the treatment of cardiovascular diseases, it could be of therapeutic interest to associate the hypotensive effects resulting from the inhibition of angiotensin II formation, ensured by endothelial angiotensin-converting enzyme (ACE), with the diuretic and natriuretic responses due to the protection of the endogenous... | Fournié-Zaluski MC, Coric P, Turcaud S, Rousselet N, Gonzalez W, Barbe B, Pham I, Jullian N, Michel JB, Roques BP. | 10.1021/jm00034a005 | null | 1070 | 8 | J Med Chem | null | 8,164,250 | 1 | New dual inhibitors of neutral endopeptidase and angiotensin-converting enzyme: rational design, bioavailability, and pharmacological responses in experimental hypertension. | 37 | 1,994 |
null | 87,471 | CHEMBL636834 | Inhibition of guinea pig acetylcholinesterase | B | BAO_0000357 | single protein format | CNC(NCCNCc1ccc(CN(C)C)o1)=C(C#N)C#N | null | CHEMBL1126972 | J Med Chem | 1,993 | CHEMBL155392 | null | 6.2 | 0 | http://www.openphacts.org/units/Nanomolar | 301,752 | = | 1 | 1 | = | IC50 | nM | 630 | CHEMBL220 | Homo sapiens | Acetylcholinesterase | 9606 | null | IC50 | nM | UO_0000065 | 630.0 | 20.51 | 0.38 | 5.70 | 6.20 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CNC(NCCNCc1ccc(CN(C)C)o1)=C(C#N)C#N |
RDKit 2D
22 22 0 0 0 0 0 0 0 0999 V2000
4.7542 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7792 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6875 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2875 -0.2792 0.0000 C 0 0 0 0... | InChI=1S/C15H22N6O/c1-18-15(12(8-16)9-17)20-7-6-19-10-13-4-5-14(22-13)11-21(2)3/h4-5,18-20H,6-7,10-11H2,1-3H3 | PLQWDBQURPIPGP-UHFFFAOYSA-N | 0.5 | 1 | C15H22N6O | 302.38 | 7 | 3 | 22 | 302.38 | -0.87 | 0 | 100.05 | 0.45 | N | 9 | CHEMBL155392 | CHEMBL155392 | CHEMBL155392 | null | null | null | null | Cavia porcellus | null | null | 10,141 | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Inhibition of guinea pig acetylcholinesterase | CHEMBL1126972 | Homologous protein target assigned | H | null | 1 | CHEMBL220 | null | null | null | Homo sapiens | Acetylcholinesterase | false | SINGLE PROTEIN | 9,606 | P22303 | Acetylcholinesterase | PROTEIN | 357 | 1 | null | null | null | null | null | null | null | null | null | null | null | Ranitidine (1), the histamine H2-receptor antagonist, has been previously reported to increase gastric emptying and gastric motility by inhibition of acetylcholinesterase (AChE) and enhancement of acetylcholine (ACh) release. In order to obtain potent gastroprokinetic agents, a new series of ranitidine derivatives (5-3... | Sasho S, Obase H, Ichikawa S, Kitazawa T, Nonaka H, Yoshizaki R, Ishii A, Shuto K. | 10.1021/jm00057a007 | null | 572 | 5 | J Med Chem | null | 8,496,937 | 1 | Synthesis of 2-imidazolidinylidenepropanedinitrile derivatives as stimulators of gastrointestinal motility. | 36 | 1,993 |
null | 87,472 | CHEMBL822422 | In vitro gastrointestinal motility enhancing activity was determined by potentiating action on electrically evoked contraction of the isolated guinea pig ileum | F | BAO_0000221 | tissue-based format | CNC(NCCNCc1ccc(CN(C)C)o1)=C(C#N)C#N | null | CHEMBL1126972 | J Med Chem | 1,993 | CHEMBL155392 | null | null | 0 | http://www.openphacts.org/units/Micromolar | 301,752 | = | 1 | 0 | = | EC30 | uM | 2.1 | CHEMBL220 | Homo sapiens | Acetylcholinesterase | 9606 | null | EC30 | uM | UO_0000064 | 2.1 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CNC(NCCNCc1ccc(CN(C)C)o1)=C(C#N)C#N |
RDKit 2D
22 22 0 0 0 0 0 0 0 0999 V2000
4.7542 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7792 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6875 -1.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2875 -0.2792 0.0000 C 0 0 0 0... | InChI=1S/C15H22N6O/c1-18-15(12(8-16)9-17)20-7-6-19-10-13-4-5-14(22-13)11-21(2)3/h4-5,18-20H,6-7,10-11H2,1-3H3 | PLQWDBQURPIPGP-UHFFFAOYSA-N | 0.5 | 1 | C15H22N6O | 302.38 | 7 | 3 | 22 | 302.38 | -0.87 | 0 | 100.05 | 0.45 | N | 9 | CHEMBL155392 | CHEMBL155392 | CHEMBL155392 | null | null | null | null | Cavia porcellus | null | null | 10,141 | Ileum | F | Functional | BAO_0000221 | tissue-based format | null | Homologous single protein target assigned | 8 | In vitro gastrointestinal motility enhancing activity was determined by potentiating action on electrically evoked contraction of the isolated guinea pig ileum | CHEMBL1126972 | Homologous protein target assigned | H | null | 1 | CHEMBL220 | CHEMBL3638244 | null | null | Homo sapiens | Acetylcholinesterase | false | SINGLE PROTEIN | 9,606 | P22303 | Acetylcholinesterase | PROTEIN | 357 | 1 | null | null | null | null | null | null | null | null | null | null | null | Ranitidine (1), the histamine H2-receptor antagonist, has been previously reported to increase gastric emptying and gastric motility by inhibition of acetylcholinesterase (AChE) and enhancement of acetylcholine (ACh) release. In order to obtain potent gastroprokinetic agents, a new series of ranitidine derivatives (5-3... | Sasho S, Obase H, Ichikawa S, Kitazawa T, Nonaka H, Yoshizaki R, Ishii A, Shuto K. | 10.1021/jm00057a007 | null | 572 | 5 | J Med Chem | null | 8,496,937 | 1 | Synthesis of 2-imidazolidinylidenepropanedinitrile derivatives as stimulators of gastrointestinal motility. | 36 | 1,993 |
null | 87,473 | CHEMBL636834 | Inhibition of guinea pig acetylcholinesterase | B | BAO_0000357 | single protein format | CNC(NCCNCc1ccc(CN(C(C)C)C(C)C)o1)=C(C#N)C#N | null | CHEMBL1126972 | J Med Chem | 1,993 | CHEMBL153311 | null | 5.68 | 0 | http://www.openphacts.org/units/Nanomolar | 301,751 | = | 1 | 1 | = | IC50 | nM | 2,100 | CHEMBL220 | Homo sapiens | Acetylcholinesterase | 9606 | null | IC50 | nM | UO_0000065 | 2100.0 | 15.84 | 0.30 | 3.62 | 5.67 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CNC(NCCNCc1ccc(CN(C(C)C)C(C)C)o1)=C(C#N)C#N |
RDKit 2D
26 26 0 0 0 0 0 0 0 0999 V2000
4.9917 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0042 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0875 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9167 -1.5042 0.0000 C 0 0 0 0... | InChI=1S/C19H30N6O/c1-14(2)25(15(3)4)13-18-7-6-17(26-18)12-23-8-9-24-19(22-5)16(10-20)11-21/h6-7,14-15,22-24H,8-9,12-13H2,1-5H3 | FDEMXMQQXDTVQU-UHFFFAOYSA-N | 2.06 | 1 | C19H30N6O | 358.49 | 7 | 3 | 26 | 358.49 | -0.80 | 0 | 100.05 | 0.41 | N | 11 | CHEMBL153311 | CHEMBL153311 | CHEMBL153311 | null | null | null | null | Cavia porcellus | null | null | 10,141 | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Inhibition of guinea pig acetylcholinesterase | CHEMBL1126972 | Homologous protein target assigned | H | null | 1 | CHEMBL220 | null | null | null | Homo sapiens | Acetylcholinesterase | false | SINGLE PROTEIN | 9,606 | P22303 | Acetylcholinesterase | PROTEIN | 357 | 1 | null | null | null | null | null | null | null | null | null | null | null | Ranitidine (1), the histamine H2-receptor antagonist, has been previously reported to increase gastric emptying and gastric motility by inhibition of acetylcholinesterase (AChE) and enhancement of acetylcholine (ACh) release. In order to obtain potent gastroprokinetic agents, a new series of ranitidine derivatives (5-3... | Sasho S, Obase H, Ichikawa S, Kitazawa T, Nonaka H, Yoshizaki R, Ishii A, Shuto K. | 10.1021/jm00057a007 | null | 572 | 5 | J Med Chem | null | 8,496,937 | 1 | Synthesis of 2-imidazolidinylidenepropanedinitrile derivatives as stimulators of gastrointestinal motility. | 36 | 1,993 |
null | 87,474 | CHEMBL822422 | In vitro gastrointestinal motility enhancing activity was determined by potentiating action on electrically evoked contraction of the isolated guinea pig ileum | F | BAO_0000221 | tissue-based format | CNC(NCCNCc1ccc(CN(C(C)C)C(C)C)o1)=C(C#N)C#N | null | CHEMBL1126972 | J Med Chem | 1,993 | CHEMBL153311 | null | null | 0 | http://www.openphacts.org/units/Micromolar | 301,751 | = | 1 | 0 | = | EC30 | uM | 8.5 | CHEMBL220 | Homo sapiens | Acetylcholinesterase | 9606 | null | EC30 | uM | UO_0000064 | 8.5 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CNC(NCCNCc1ccc(CN(C(C)C)C(C)C)o1)=C(C#N)C#N |
RDKit 2D
26 26 0 0 0 0 0 0 0 0999 V2000
4.9917 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0042 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0875 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9167 -1.5042 0.0000 C 0 0 0 0... | InChI=1S/C19H30N6O/c1-14(2)25(15(3)4)13-18-7-6-17(26-18)12-23-8-9-24-19(22-5)16(10-20)11-21/h6-7,14-15,22-24H,8-9,12-13H2,1-5H3 | FDEMXMQQXDTVQU-UHFFFAOYSA-N | 2.06 | 1 | C19H30N6O | 358.49 | 7 | 3 | 26 | 358.49 | -0.80 | 0 | 100.05 | 0.41 | N | 11 | CHEMBL153311 | CHEMBL153311 | CHEMBL153311 | null | null | null | null | Cavia porcellus | null | null | 10,141 | Ileum | F | Functional | BAO_0000221 | tissue-based format | null | Homologous single protein target assigned | 8 | In vitro gastrointestinal motility enhancing activity was determined by potentiating action on electrically evoked contraction of the isolated guinea pig ileum | CHEMBL1126972 | Homologous protein target assigned | H | null | 1 | CHEMBL220 | CHEMBL3638244 | null | null | Homo sapiens | Acetylcholinesterase | false | SINGLE PROTEIN | 9,606 | P22303 | Acetylcholinesterase | PROTEIN | 357 | 1 | null | null | null | null | null | null | null | null | null | null | null | Ranitidine (1), the histamine H2-receptor antagonist, has been previously reported to increase gastric emptying and gastric motility by inhibition of acetylcholinesterase (AChE) and enhancement of acetylcholine (ACh) release. In order to obtain potent gastroprokinetic agents, a new series of ranitidine derivatives (5-3... | Sasho S, Obase H, Ichikawa S, Kitazawa T, Nonaka H, Yoshizaki R, Ishii A, Shuto K. | 10.1021/jm00057a007 | null | 572 | 5 | J Med Chem | null | 8,496,937 | 1 | Synthesis of 2-imidazolidinylidenepropanedinitrile derivatives as stimulators of gastrointestinal motility. | 36 | 1,993 |
null | 87,475 | CHEMBL848087 | Inhibition of human renin | B | BAO_0000357 | single protein format | CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)NC1CSCCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O | null | CHEMBL1126739 | J Med Chem | 1,993 | CHEMBL65918 | null | 9.46 | 0 | http://www.openphacts.org/units/Nanomolar | 110,329 | = | 1 | 1 | = | IC50 | nM | 0.35 | CHEMBL286 | Homo sapiens | Renin | 9606 | null | IC50 | nM | UO_0000065 | 0.35 | 13.06 | 0.26 | 6.33 | 6.25 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)NC1CSCCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O |
RDKit 2D
49 52 0 0 1 0 0 0 0 0999 V2000
1.5875 -6.7542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.0167 -7.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8667 -7.5667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8667 -6.7417 0.0000 C 0 0 0 0... | InChI=1S/C36H57N3O8S2/c1-36(2,3)49(44,45)25-28(21-26-11-6-4-7-12-26)33(41)38-31-24-48-20-10-15-29(23-39-16-18-46-19-17-39)47-35(43)32(40)30(37-34(31)42)22-27-13-8-5-9-14-27/h4,6-7,11-12,27-32,40H,5,8-10,13-25H2,1-3H3,(H,37,42)(H,38,41)/t28-,29-,30+,31?,32-/m1/s1 | YTDCLZOYDJEJQM-KMXRORLRSA-N | 3.13 | 1 | C36H57N3O8S2 | 724.00 | 10 | 3 | 49 | 724 | -0.05 | 1 | 151.34 | 0.31 | N | 10 | CHEMBL65918 | CHEMBL65918 | CHEMBL65918 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Inhibition of human renin | CHEMBL1126739 | Homologous protein target assigned | H | null | 1 | CHEMBL286 | null | null | null | Homo sapiens | Renin | false | SINGLE PROTEIN | 9,606 | P00797 | Renin | PROTEIN | 315 | 1 | null | null | null | null | null | null | null | null | null | null | null | Patchett AA. | 10.1021/jm00067a001 | null | 2051 | 15 | J Med Chem | null | 8,340,909 | 1 | Excursions in drug discovery. | 36 | 1,993 | |
null | 91,178 | CHEMBL791399 | Compound was tested for the apomorphine antagonistic activity in rats relative respect to clozapine. | F | BAO_0000218 | organism-based format | CN1CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 | null | CHEMBL1123227 | J Med Chem | 1,986 | CHEMBL2115059 | null | null | 0 | null | 94,788 | = | 1 | 0 | = | Relative activity | null | 0.37 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | Relative activity | null | null | 0.37 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CN1CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 |
RDKit 2D
25 28 0 0 0 0 0 0 0 0999 V2000
5.4438 -2.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6303 -2.1191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9474 -3.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9235 -2.8325 0.0000 C 0 0 0 0... | InChI=1S/C21H20N4/c1-24-12-14-25(15-13-24)21-19-8-3-2-6-16(19)17(10-11-22)18-7-4-5-9-20(18)23-21/h2-10H,12-15H2,1H3 | HCSZVBRUNPSSNQ-UHFFFAOYSA-N | 3.28 | 2 | C21H20N4 | 328.42 | 4 | 0 | 25 | 328.42 | -0.31 | 0 | 42.63 | 0.7 | N | 0 | CHEMBL2115059 | CHEMBL2115059 | CHEMBL2115059 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | null | F | Functional | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Compound was tested for the apomorphine antagonistic activity in rats relative respect to clozapine. | CHEMBL1123227 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | null | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | The synthesis and pharmacological activity of new (E),(Z)-[6-(alkylamino)-11H-dibenz[b,e]azepin-11- ylidene]acetonitriles 12-45 and (E),(Z)-[6-(aminoalkoxy)-11H-dibenz[b,e]azepin-11-ylidene] acetonitriles 46-51 are described. The introduction of the cyanomethylene group into the 11-position of the 11H-dibenz[b,e]azepin... | Steiner G, Franke A, Hädicke E, Lenke D, Teschendorf HJ, Hofmann HP, Kreiskott H, Worstmann W. | 10.1021/jm00160a015 | null | 1877 | 10 | J Med Chem | null | 2,876,098 | 1 | Tricyclic epines. Novel (E)- and (Z)-11H-dibenz[b,e]azepines as potential central nervous system agents. Variation of the basic side chain. | 29 | 1,986 |
null | 91,179 | CHEMBL779478 | Compound was tested or the anti-tryptamine activity in rats | F | BAO_0000218 | organism-based format | CN1CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 | null | CHEMBL1123227 | J Med Chem | 1,986 | CHEMBL2115059 | null | null | 0 | null | 94,788 | = | 1 | 1 | = | ED50 | mg.kg-1 | 30 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | ED50 | mg kg-1 | UO_0000308 | 30.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CN1CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 |
RDKit 2D
25 28 0 0 0 0 0 0 0 0999 V2000
5.4438 -2.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6303 -2.1191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9474 -3.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9235 -2.8325 0.0000 C 0 0 0 0... | InChI=1S/C21H20N4/c1-24-12-14-25(15-13-24)21-19-8-3-2-6-16(19)17(10-11-22)18-7-4-5-9-20(18)23-21/h2-10H,12-15H2,1H3 | HCSZVBRUNPSSNQ-UHFFFAOYSA-N | 3.28 | 2 | C21H20N4 | 328.42 | 4 | 0 | 25 | 328.42 | -0.31 | 0 | 42.63 | 0.7 | N | 0 | CHEMBL2115059 | CHEMBL2115059 | CHEMBL2115059 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | null | F | Functional | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Compound was tested or the anti-tryptamine activity in rats | CHEMBL1123227 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | null | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | The synthesis and pharmacological activity of new (E),(Z)-[6-(alkylamino)-11H-dibenz[b,e]azepin-11- ylidene]acetonitriles 12-45 and (E),(Z)-[6-(aminoalkoxy)-11H-dibenz[b,e]azepin-11-ylidene] acetonitriles 46-51 are described. The introduction of the cyanomethylene group into the 11-position of the 11H-dibenz[b,e]azepin... | Steiner G, Franke A, Hädicke E, Lenke D, Teschendorf HJ, Hofmann HP, Kreiskott H, Worstmann W. | 10.1021/jm00160a015 | null | 1877 | 10 | J Med Chem | null | 2,876,098 | 1 | Tricyclic epines. Novel (E)- and (Z)-11H-dibenz[b,e]azepines as potential central nervous system agents. Variation of the basic side chain. | 29 | 1,986 |
null | 91,180 | CHEMBL791401 | Compound was tested or the anti-tryptamine activity in rats relative with respect to clozapine. | F | BAO_0000218 | organism-based format | CN1CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 | null | CHEMBL1123227 | J Med Chem | 1,986 | CHEMBL2115059 | null | null | 0 | null | 94,788 | = | 1 | 0 | = | Relative activity | null | 0.17 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | Relative activity | null | null | 0.17 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CN1CCN(C2=Nc3ccccc3C(=CC#N)c3ccccc32)CC1 |
RDKit 2D
25 28 0 0 0 0 0 0 0 0999 V2000
5.4438 -2.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6303 -2.1191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9474 -3.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9235 -2.8325 0.0000 C 0 0 0 0... | InChI=1S/C21H20N4/c1-24-12-14-25(15-13-24)21-19-8-3-2-6-16(19)17(10-11-22)18-7-4-5-9-20(18)23-21/h2-10H,12-15H2,1H3 | HCSZVBRUNPSSNQ-UHFFFAOYSA-N | 3.28 | 2 | C21H20N4 | 328.42 | 4 | 0 | 25 | 328.42 | -0.31 | 0 | 42.63 | 0.7 | N | 0 | CHEMBL2115059 | CHEMBL2115059 | CHEMBL2115059 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | null | F | Functional | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Compound was tested or the anti-tryptamine activity in rats relative with respect to clozapine. | CHEMBL1123227 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | null | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | The synthesis and pharmacological activity of new (E),(Z)-[6-(alkylamino)-11H-dibenz[b,e]azepin-11- ylidene]acetonitriles 12-45 and (E),(Z)-[6-(aminoalkoxy)-11H-dibenz[b,e]azepin-11-ylidene] acetonitriles 46-51 are described. The introduction of the cyanomethylene group into the 11-position of the 11H-dibenz[b,e]azepin... | Steiner G, Franke A, Hädicke E, Lenke D, Teschendorf HJ, Hofmann HP, Kreiskott H, Worstmann W. | 10.1021/jm00160a015 | null | 1877 | 10 | J Med Chem | null | 2,876,098 | 1 | Tricyclic epines. Novel (E)- and (Z)-11H-dibenz[b,e]azepines as potential central nervous system agents. Variation of the basic side chain. | 29 | 1,986 |
null | 91,181 | CHEMBL648023 | In vitro inhibition of partially purified calf lens aldose reductase | B | BAO_0000357 | single protein format | O=c1cnn(Cc2ccccc2)c(=O)[nH]1 | null | CHEMBL1124229 | J Med Chem | 1,988 | CHEMBL81972 | null | 5 | 0 | http://www.openphacts.org/units/Nanomolar | 144,025 | = | 1 | 1 | = | IC50 | nM | 10,000 | CHEMBL3081 | Bos taurus | Aldo-keto reductase family 1 member B1 | 9913 | null | IC50 | M | UO_0000065 | 0.00001 | 24.61 | 0.46 | 5.02 | 7.38 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | O=c1cnn(Cc2ccccc2)c(=O)[nH]1 |
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
2.8875 -4.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 -3.5792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6042 -4.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3167 -4.4042 0.0000 N 0 0 0 0... | InChI=1S/C10H9N3O2/c14-9-6-11-13(10(15)12-9)7-8-4-2-1-3-5-8/h1-6H,7H2,(H,12,14,15) | ODZYNEQCDJBCAX-UHFFFAOYSA-N | -0.02 | 2 | C10H9N3O2 | 203.20 | 4 | 1 | 15 | 203.2 | -1.42 | 0 | 67.75 | 0.75 | N | 2 | CHEMBL81972 | CHEMBL81972 | CHEMBL81972 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | In vitro inhibition of partially purified calf lens aldose reductase | CHEMBL1124229 | Homologous protein target assigned | H | null | 1 | CHEMBL3081 | null | null | null | Bos taurus | Aldo-keto reductase family 1 member B1 | false | SINGLE PROTEIN | 9,913 | P16116 | Aldo-keto reductase family 1 member B1 | PROTEIN | 1,408 | 1 | null | null | null | null | null | null | null | null | null | null | null | Sorbitol formation from glucose, catalyzed by the enzyme aldose reductase, is believed to play a role in the development of certain chronic complications of diabetes mellitus. Spiro hydantoins derived from five- and six-membered ketones fused to an aromatic ring or ring system inhibit aldose reductase isolated from cal... | Sarges R, Schnur RC, Belletire JL, Peterson MJ. | 10.1021/jm00396a037 | null | 230 | 1 | J Med Chem | null | 3,121,857 | 1 | Spiro hydantoin aldose reductase inhibitors. | 31 | 1,988 |
null | 91,182 | CHEMBL885391 | Ability to cause 50% reduction in sorbitol levels of sciatic nerve of streptozotocinized rats was determined; value ranges from 25-100 | F | BAO_0000218 | organism-based format | O=c1cnn(Cc2ccccc2)c(=O)[nH]1 | null | CHEMBL1124229 | J Med Chem | 1,988 | CHEMBL81972 | null | null | 0 | null | 144,025 | = | 1 | 1 | = | ED50 | mg.kg-1 | 25 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | ED50 | mg kg-1 | UO_0000308 | 25.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | O=c1cnn(Cc2ccccc2)c(=O)[nH]1 |
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
2.8875 -4.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 -3.5792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6042 -4.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3167 -4.4042 0.0000 N 0 0 0 0... | InChI=1S/C10H9N3O2/c14-9-6-11-13(10(15)12-9)7-8-4-2-1-3-5-8/h1-6H,7H2,(H,12,14,15) | ODZYNEQCDJBCAX-UHFFFAOYSA-N | -0.02 | 2 | C10H9N3O2 | 203.20 | 4 | 1 | 15 | 203.2 | -1.42 | 0 | 67.75 | 0.75 | N | 2 | CHEMBL81972 | CHEMBL81972 | CHEMBL81972 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | Sciatic nerve | F | Functional | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Ability to cause 50% reduction in sorbitol levels of sciatic nerve of streptozotocinized rats was determined; value ranges from 25-100 | CHEMBL1124229 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | CHEMBL3638210 | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | Sorbitol formation from glucose, catalyzed by the enzyme aldose reductase, is believed to play a role in the development of certain chronic complications of diabetes mellitus. Spiro hydantoins derived from five- and six-membered ketones fused to an aromatic ring or ring system inhibit aldose reductase isolated from cal... | Sarges R, Schnur RC, Belletire JL, Peterson MJ. | 10.1021/jm00396a037 | null | 230 | 1 | J Med Chem | null | 3,121,857 | 1 | Spiro hydantoin aldose reductase inhibitors. | 31 | 1,988 |
null | 91,185 | CHEMBL648023 | In vitro inhibition of partially purified calf lens aldose reductase | B | BAO_0000357 | single protein format | CC1CCc2ccccc2C12NC(=O)NC2=O | null | CHEMBL1124229 | J Med Chem | 1,988 | CHEMBL78544 | null | 4 | 0 | http://www.openphacts.org/units/Nanomolar | 143,990 | = | 1 | 1 | = | IC50 | nM | 100,000 | CHEMBL3081 | Bos taurus | Aldo-keto reductase family 1 member B1 | 9913 | null | IC50 | M | UO_0000065 | 0.0001 | 17.37 | 0.32 | 2.70 | 6.87 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CC1CCc2ccccc2C12NC(=O)NC2=O |
RDKit 2D
17 19 0 0 0 0 0 0 0 0999 V2000
3.9250 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -4.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9250 -3.7792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6750 -3.7792 0.0000 C 0 0 0 0... | InChI=1S/C13H14N2O2/c1-8-6-7-9-4-2-3-5-10(9)13(8)11(16)14-12(17)15-13/h2-5,8H,6-7H2,1H3,(H2,14,15,16,17) | JWSJBOYHIMGMRF-UHFFFAOYSA-N | 1.3 | 1 | C13H14N2O2 | 230.27 | 2 | 2 | 17 | 230.27 | 0.14 | 0 | 58.2 | 0.66 | Y | 0 | CHEMBL78544 | CHEMBL78544 | CHEMBL78544 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | In vitro inhibition of partially purified calf lens aldose reductase | CHEMBL1124229 | Homologous protein target assigned | H | null | 1 | CHEMBL3081 | null | null | null | Bos taurus | Aldo-keto reductase family 1 member B1 | false | SINGLE PROTEIN | 9,913 | P16116 | Aldo-keto reductase family 1 member B1 | PROTEIN | 1,408 | 1 | null | null | null | null | null | null | null | null | null | null | null | Sorbitol formation from glucose, catalyzed by the enzyme aldose reductase, is believed to play a role in the development of certain chronic complications of diabetes mellitus. Spiro hydantoins derived from five- and six-membered ketones fused to an aromatic ring or ring system inhibit aldose reductase isolated from cal... | Sarges R, Schnur RC, Belletire JL, Peterson MJ. | 10.1021/jm00396a037 | null | 230 | 1 | J Med Chem | null | 3,121,857 | 1 | Spiro hydantoin aldose reductase inhibitors. | 31 | 1,988 |
null | 91,187 | CHEMBL651150 | Concentration required for 50% inhibition of binding against Angiotensin II receptor in the rat adrenal cortex tissue | B | BAO_0000221 | tissue-based format | CCCCc1nc2ccc(C(O)CC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | null | CHEMBL1127774 | Bioorg Med Chem Lett | 1,994 | CHEMBL15141 | null | 4.92 | 0 | http://www.openphacts.org/units/Nanomolar | 15,490 | = | 1 | 1 | = | IC50 | nM | 12,000 | CHEMBL2094112 | Rattus norvegicus | Angiotensin II receptor | 10116 | null | IC50 | uM | UO_0000065 | 12.0 | 9.95 | 0.18 | -0.16 | 4.49 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CCCCc1nc2ccc(C(O)CC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
RDKit 2D
37 41 0 0 0 0 0 0 0 0999 V2000
5.8292 -6.1792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1125 -6.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3917 -6.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8292 -5.3500 0.0000 C 0 0 0 0... | InChI=1S/C29H30N6O2/c1-3-5-10-27-30-25-16-15-21(26(36)4-2)17-24(25)29(37)35(27)18-19-11-13-20(14-12-19)22-8-6-7-9-23(22)28-31-33-34-32-28/h6-9,11-17,26,36H,3-5,10,18H2,1-2H3,(H,31,32,33,34) | BHQMUEBJYGJHHU-UHFFFAOYSA-N | 5.08 | 5 | C29H30N6O2 | 494.60 | 7 | 2 | 37 | 494.6 | -0.94 | 1 | 109.58 | 0.3 | N | 9 | CHEMBL15141 | CHEMBL15141 | CHEMBL15141 | null | null | null | null | null | null | null | null | Adrenal cortex | B | Binding | BAO_0000221 | tissue-based format | null | Multiple homologous protein targets may be assigned | 4 | Concentration required for 50% inhibition of binding against Angiotensin II receptor in the rat adrenal cortex tissue | CHEMBL1127774 | Homologous protein target assigned | H | null | 1 | CHEMBL2094112 | CHEMBL3638203 | null | null | Rattus norvegicus | Angiotensin II receptor | false | PROTEIN FAMILY | 10,116 | P29089 | Type-1 angiotensin II receptor B | PROTEIN | 1,661 | 3 | null | null | null | null | null | null | null | null | null | null | null | Levin J, Venkatesan A, Chan P, Baker J, Francisco G, Bailey T, Vice G, Katocs A, Lai F, Coupet J | 10.1016/S0960-894X(01)80243-2 | null | 1135 | 9 | Bioorg Med Chem Lett | null | null | 1 | 2,3,6-Substituted quinazolinones as angiotensin II receptor antagonists | 4 | 1,994 | |
null | 91,190 | CHEMBL814693 | Inhibition of [3H]spermidine transport by the compound was evaluated in T-47D human breast cancer cells | F | BAO_0000219 | cell-based format | NCCCCNCCCN | null | CHEMBL1132126 | Bioorg Med Chem Lett | 1,999 | CHEMBL19612 | SPERMIDINE | 5.36 | 0 | http://www.openphacts.org/units/Nanomolar | 77,886 | = | 1 | 1 | = | Ki | nM | 4,400 | CHEMBL614361 | Homo sapiens | T47D | 9606 | null | Ki | uM | UO_0000065 | 4.4 | null | null | null | null | null | 0 | 2 | null | null | 0 | 3.0 | Small molecule | 1 | false | false | 0 | SPERMIDINE | 0 | MOL | false | false | null | null | false | NCCCCNCCCN |
RDKit 2D
10 9 0 0 0 0 0 0 0 0999 V2000
5.8116 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6695 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2393 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0972 -2.0625 0.0000 C 0 0 0 0... | InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 | ATHGHQPFGPMSJY-UHFFFAOYSA-N | -0.34 | 0 | C7H19N3 | 145.25 | 3 | 3 | 10 | 145.25 | 0.22 | 0 | 64.07 | 0.43 | N | 7 | CHEMBL19612 | CHEMBL19612 | CHEMBL19612 | Spermidine [OTHER] | null | null | T47D | Homo sapiens | null | null | 9,606 | null | F | Functional | BAO_0000219 | cell-based format | CHEMBL3307606 | Target assigned is non-molecular | 1 | Inhibition of [3H]spermidine transport by the compound was evaluated in T-47D human breast cancer cells | CHEMBL1132126 | Non-molecular target assigned | N | null | 1 | CHEMBL614361 | null | null | null | Homo sapiens | T47D | false | CELL-LINE | 9,606 | null | null | null | null | 0 | null | null | null | null | null | null | null | Hypertension | hypertension | 3.0 | 1 | A series of novel spermidine and sym-norspermidine dimers was synthesized by crosslinking the polyamine backbones via alkylation of their secondary amino groups to butyl, trans-2-butenyl, 2-butynyl or p-xylyl bridges. The resulting hexamines behaved as high-affinity antagonists of polyamine uptake, with a relative pote... | Covassin L, Desjardins M, Charest-Gaudreault R, Audette M, Bonneau MJ, Poulin R. | 10.1016/s0960-894x(99)00262-0 | null | 1709 | 12 | Bioorg Med Chem Lett | null | 10,397,506 | 1 | Synthesis of spermidine and norspermidine dimers as high affinity polyamine transport inhibitors. | 9 | 1,999 |
null | 91,192 | CHEMBL709104 | Inhibition of matrix metalloprotease-1 | B | BAO_0000357 | single protein format | CSCC[C@@H](C(=O)NO)N(CC(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1 | null | CHEMBL1132530 | Bioorg Med Chem Lett | 1,999 | CHEMBL47728 | null | 6.81 | 0 | http://www.openphacts.org/units/Nanomolar | 76,333 | = | 1 | 1 | = | IC50 | nM | 156 | CHEMBL332 | Homo sapiens | Interstitial collagenase | 9606 | null | IC50 | nM | UO_0000065 | 156.0 | 15.59 | 0.32 | 3.18 | 7.85 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CSCC[C@@H](C(=O)NO)N(CC(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1 |
RDKit 2D
30 31 0 0 1 0 0 0 0 0999 V2000
3.6917 -4.1542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4042 -4.5667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1167 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8375 -4.5667 0.0000 C 0 0 0 0... | InChI=1S/C21H28N2O4S2/c1-16(2)15-23(20(13-14-28-3)21(24)22-25)29(26,27)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,16,20,25H,13-15H2,1-3H3,(H,22,24)/t20-/m0/s1 | XXNCZTSFXIANIO-FQEVSTJZSA-N | 3.63 | 2 | C21H28N2O4S2 | 436.60 | 5 | 2 | 29 | 436.6 | -0.90 | 0 | 86.71 | 0.44 | N | 10 | CHEMBL47728 | CHEMBL47728 | CHEMBL47728 | null | null | null | null | Homo sapiens | null | null | 9,606 | null | B | Binding | BAO_0000357 | single protein format | null | Direct single protein target assigned | 9 | Inhibition of matrix metalloprotease-1 | CHEMBL1132530 | Direct protein target assigned | D | null | 1 | CHEMBL332 | null | null | null | Homo sapiens | Interstitial collagenase | false | SINGLE PROTEIN | 9,606 | P03956 | Interstitial collagenase | PROTEIN | 3,290 | 1 | null | null | null | null | null | null | null | null | null | null | null | A series of acyclic hydroxamic acids harboring strategically placed alpha-arylsulfonamido and thioether groups was synthesized and found to be potent inhibitors of various MMPs. An unprecedented cleavage of t-butyl hydroxamates to hydroxamic acids was found. | Hanessian S, Bouzbouz S, Boudon A, Tucker GC, Peyroulan D. | 10.1016/s0960-894x(99)00259-0 | null | 1691 | 12 | Bioorg Med Chem Lett | null | 10,397,503 | 1 | Picking the S1, S1' and S2' pockets of matrix metalloproteinases. A niche for potent acyclic sulfonamide inhibitors. | 9 | 1,999 |
null | 91,193 | CHEMBL710981 | Inhibition of matrix metalloprotease-2 | B | BAO_0000357 | single protein format | CSCC[C@@H](C(=O)NO)N(CC(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1 | null | CHEMBL1132530 | Bioorg Med Chem Lett | 1,999 | CHEMBL47728 | null | 9.15 | 0 | http://www.openphacts.org/units/Nanomolar | 76,333 | = | 1 | 1 | = | IC50 | nM | 0.7 | CHEMBL333 | Homo sapiens | 72 kDa type IV collagenase | 9606 | null | IC50 | nM | UO_0000065 | 0.7 | 20.97 | 0.43 | 5.52 | 10.56 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CSCC[C@@H](C(=O)NO)N(CC(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1 |
RDKit 2D
30 31 0 0 1 0 0 0 0 0999 V2000
3.6917 -4.1542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4042 -4.5667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1167 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8375 -4.5667 0.0000 C 0 0 0 0... | InChI=1S/C21H28N2O4S2/c1-16(2)15-23(20(13-14-28-3)21(24)22-25)29(26,27)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,16,20,25H,13-15H2,1-3H3,(H,22,24)/t20-/m0/s1 | XXNCZTSFXIANIO-FQEVSTJZSA-N | 3.63 | 2 | C21H28N2O4S2 | 436.60 | 5 | 2 | 29 | 436.6 | -0.90 | 0 | 86.71 | 0.44 | N | 10 | CHEMBL47728 | CHEMBL47728 | CHEMBL47728 | null | null | null | null | Homo sapiens | null | null | 9,606 | null | B | Binding | BAO_0000357 | single protein format | null | Direct single protein target assigned | 9 | Inhibition of matrix metalloprotease-2 | CHEMBL1132530 | Direct protein target assigned | D | null | 1 | CHEMBL333 | null | null | null | Homo sapiens | 72 kDa type IV collagenase | false | SINGLE PROTEIN | 9,606 | P08253 | 72 kDa type IV collagenase | PROTEIN | 2,356 | 1 | null | null | null | null | null | null | null | null | null | null | null | A series of acyclic hydroxamic acids harboring strategically placed alpha-arylsulfonamido and thioether groups was synthesized and found to be potent inhibitors of various MMPs. An unprecedented cleavage of t-butyl hydroxamates to hydroxamic acids was found. | Hanessian S, Bouzbouz S, Boudon A, Tucker GC, Peyroulan D. | 10.1016/s0960-894x(99)00259-0 | null | 1691 | 12 | Bioorg Med Chem Lett | null | 10,397,503 | 1 | Picking the S1, S1' and S2' pockets of matrix metalloproteinases. A niche for potent acyclic sulfonamide inhibitors. | 9 | 1,999 |
null | 91,194 | CHEMBL710572 | Inhibition of matrix metalloprotease-3 | B | BAO_0000357 | single protein format | CSCC[C@@H](C(=O)NO)N(CC(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1 | null | CHEMBL1132530 | Bioorg Med Chem Lett | 1,999 | CHEMBL47728 | null | 7.43 | 0 | http://www.openphacts.org/units/Nanomolar | 76,333 | = | 1 | 1 | = | IC50 | nM | 37 | CHEMBL283 | Homo sapiens | Stromelysin-1 | 9606 | null | IC50 | nM | UO_0000065 | 37.0 | 17.02 | 0.35 | 3.80 | 8.57 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CSCC[C@@H](C(=O)NO)N(CC(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1 |
RDKit 2D
30 31 0 0 1 0 0 0 0 0999 V2000
3.6917 -4.1542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4042 -4.5667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1167 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8375 -4.5667 0.0000 C 0 0 0 0... | InChI=1S/C21H28N2O4S2/c1-16(2)15-23(20(13-14-28-3)21(24)22-25)29(26,27)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,16,20,25H,13-15H2,1-3H3,(H,22,24)/t20-/m0/s1 | XXNCZTSFXIANIO-FQEVSTJZSA-N | 3.63 | 2 | C21H28N2O4S2 | 436.60 | 5 | 2 | 29 | 436.6 | -0.90 | 0 | 86.71 | 0.44 | N | 10 | CHEMBL47728 | CHEMBL47728 | CHEMBL47728 | null | null | null | null | Homo sapiens | null | null | 9,606 | null | B | Binding | BAO_0000357 | single protein format | null | Direct single protein target assigned | 9 | Inhibition of matrix metalloprotease-3 | CHEMBL1132530 | Direct protein target assigned | D | null | 1 | CHEMBL283 | null | null | null | Homo sapiens | Stromelysin-1 | false | SINGLE PROTEIN | 9,606 | P08254 | Stromelysin-1 | PROTEIN | 1,399 | 1 | null | null | null | null | null | null | null | null | null | null | null | A series of acyclic hydroxamic acids harboring strategically placed alpha-arylsulfonamido and thioether groups was synthesized and found to be potent inhibitors of various MMPs. An unprecedented cleavage of t-butyl hydroxamates to hydroxamic acids was found. | Hanessian S, Bouzbouz S, Boudon A, Tucker GC, Peyroulan D. | 10.1016/s0960-894x(99)00259-0 | null | 1691 | 12 | Bioorg Med Chem Lett | null | 10,397,503 | 1 | Picking the S1, S1' and S2' pockets of matrix metalloproteinases. A niche for potent acyclic sulfonamide inhibitors. | 9 | 1,999 |
null | 91,195 | CHEMBL712040 | Inhibition of matrix metalloprotease-9 | B | BAO_0000357 | single protein format | CSCC[C@@H](C(=O)NO)N(CC(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1 | null | CHEMBL1132530 | Bioorg Med Chem Lett | 1,999 | CHEMBL47728 | null | 9.7 | 0 | http://www.openphacts.org/units/Nanomolar | 76,333 | = | 1 | 1 | = | IC50 | nM | 0.2 | CHEMBL321 | Homo sapiens | Matrix metalloproteinase-9 | 9606 | null | IC50 | nM | UO_0000065 | 0.2 | 22.21 | 0.46 | 6.07 | 11.19 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CSCC[C@@H](C(=O)NO)N(CC(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1 |
RDKit 2D
30 31 0 0 1 0 0 0 0 0999 V2000
3.6917 -4.1542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4042 -4.5667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1167 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8375 -4.5667 0.0000 C 0 0 0 0... | InChI=1S/C21H28N2O4S2/c1-16(2)15-23(20(13-14-28-3)21(24)22-25)29(26,27)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,16,20,25H,13-15H2,1-3H3,(H,22,24)/t20-/m0/s1 | XXNCZTSFXIANIO-FQEVSTJZSA-N | 3.63 | 2 | C21H28N2O4S2 | 436.60 | 5 | 2 | 29 | 436.6 | -0.90 | 0 | 86.71 | 0.44 | N | 10 | CHEMBL47728 | CHEMBL47728 | CHEMBL47728 | null | null | null | null | Homo sapiens | null | null | 9,606 | null | B | Binding | BAO_0000357 | single protein format | null | Direct single protein target assigned | 9 | Inhibition of matrix metalloprotease-9 | CHEMBL1132530 | Direct protein target assigned | D | null | 1 | CHEMBL321 | null | null | null | Homo sapiens | Matrix metalloproteinase-9 | false | SINGLE PROTEIN | 9,606 | P14780 | Matrix metalloproteinase-9 | PROTEIN | 2,453 | 1 | null | null | null | null | null | null | null | null | null | null | null | A series of acyclic hydroxamic acids harboring strategically placed alpha-arylsulfonamido and thioether groups was synthesized and found to be potent inhibitors of various MMPs. An unprecedented cleavage of t-butyl hydroxamates to hydroxamic acids was found. | Hanessian S, Bouzbouz S, Boudon A, Tucker GC, Peyroulan D. | 10.1016/s0960-894x(99)00259-0 | null | 1691 | 12 | Bioorg Med Chem Lett | null | 10,397,503 | 1 | Picking the S1, S1' and S2' pockets of matrix metalloproteinases. A niche for potent acyclic sulfonamide inhibitors. | 9 | 1,999 |
null | 91,196 | CHEMBL710978 | Inhibition of matrix metalloprotease-13 | B | BAO_0000357 | single protein format | CSCC[C@@H](C(=O)NO)N(CC(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1 | null | CHEMBL1132530 | Bioorg Med Chem Lett | 1,999 | CHEMBL47728 | null | 8.52 | 0 | http://www.openphacts.org/units/Nanomolar | 76,333 | = | 1 | 1 | = | IC50 | nM | 3 | CHEMBL280 | Homo sapiens | Collagenase 3 | 9606 | null | IC50 | nM | UO_0000065 | 3.0 | 19.52 | 0.40 | 4.89 | 9.83 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CSCC[C@@H](C(=O)NO)N(CC(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1 |
RDKit 2D
30 31 0 0 1 0 0 0 0 0999 V2000
3.6917 -4.1542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4042 -4.5667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1167 -4.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8375 -4.5667 0.0000 C 0 0 0 0... | InChI=1S/C21H28N2O4S2/c1-16(2)15-23(20(13-14-28-3)21(24)22-25)29(26,27)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,16,20,25H,13-15H2,1-3H3,(H,22,24)/t20-/m0/s1 | XXNCZTSFXIANIO-FQEVSTJZSA-N | 3.63 | 2 | C21H28N2O4S2 | 436.60 | 5 | 2 | 29 | 436.6 | -0.90 | 0 | 86.71 | 0.44 | N | 10 | CHEMBL47728 | CHEMBL47728 | CHEMBL47728 | null | null | null | null | Homo sapiens | null | null | 9,606 | null | B | Binding | BAO_0000357 | single protein format | null | Direct single protein target assigned | 9 | Inhibition of matrix metalloprotease-13 | CHEMBL1132530 | Direct protein target assigned | D | null | 1 | CHEMBL280 | null | null | null | Homo sapiens | Collagenase 3 | false | SINGLE PROTEIN | 9,606 | P45452 | Collagenase 3 | PROTEIN | 2,905 | 1 | null | null | null | null | null | null | null | null | null | null | null | A series of acyclic hydroxamic acids harboring strategically placed alpha-arylsulfonamido and thioether groups was synthesized and found to be potent inhibitors of various MMPs. An unprecedented cleavage of t-butyl hydroxamates to hydroxamic acids was found. | Hanessian S, Bouzbouz S, Boudon A, Tucker GC, Peyroulan D. | 10.1016/s0960-894x(99)00259-0 | null | 1691 | 12 | Bioorg Med Chem Lett | null | 10,397,503 | 1 | Picking the S1, S1' and S2' pockets of matrix metalloproteinases. A niche for potent acyclic sulfonamide inhibitors. | 9 | 1,999 |
null | 91,197 | CHEMBL819936 | Inhibition of LPS stimulated Tumor Necrosis Factor-alpha (TNF-alpha) release by human PBMC | F | BAO_0000219 | cell-based format | CCOc1cc(C(CC#N)N2C(=O)c3ccccc3C2=O)ccc1OC | null | CHEMBL1130594 | Bioorg Med Chem Lett | 1,998 | CHEMBL313439 | null | 6.92 | 0 | http://www.openphacts.org/units/Nanomolar | 164,040 | = | 1 | 1 | = | IC50 | nM | 120 | CHEMBL613107 | Homo sapiens | PBMC | 9606 | null | IC50 | uM | UO_0000065 | 0.12 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CCOc1cc(C(CC#N)N2C(=O)c3ccccc3C2=O)ccc1OC |
RDKit 2D
26 28 0 0 0 0 0 0 0 0999 V2000
-4.6889 -17.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6889 -18.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9763 -18.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9763 -17.0310 0.0000 C 0 0 0 0... | InChI=1S/C20H18N2O4/c1-3-26-18-12-13(8-9-17(18)25-2)16(10-11-21)22-19(23)14-6-4-5-7-15(14)20(22)24/h4-9,12,16H,3,10H2,1-2H3 | RYIOVUIVRIACQM-UHFFFAOYSA-N | 3.34 | 2 | C20H18N2O4 | 350.37 | 5 | 0 | 26 | 350.37 | -0.86 | 0 | 79.63 | 0.75 | N | 6 | CHEMBL313439 | CHEMBL313439 | CHEMBL313439 | null | null | null | PBMC | Homo sapiens | null | null | 9,606 | null | F | Functional | BAO_0000219 | cell-based format | CHEMBL3308021 | Target assigned is non-molecular | 1 | Inhibition of LPS stimulated Tumor Necrosis Factor-alpha (TNF-alpha) release by human PBMC | CHEMBL1130594 | Non-molecular target assigned | N | null | 1 | CHEMBL613107 | null | null | null | Homo sapiens | PBMC | false | CELL-LINE | 9,606 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | N-Phthaloyl 3-amino-3-arylpropionic acid analogs of thalidomide that are potent inhibitors of tumor necrosis factor-alpha are reported. These compounds were found to be potent inhibitors of phosphodiesterase 4. | Muller GW, Shire MG, Wong LM, Corral LG, Patterson RT, Chen Y, Stirling DI. | 10.1016/s0960-894x(98)00475-2 | null | 2669 | 19 | Bioorg Med Chem Lett | null | 9,873,600 | 1 | Thalidomide analogs and PDE4 inhibition. | 8 | 1,998 |
null | 91,198 | CHEMBL760598 | Inhibition of PDE4 enzyme from U937 cells | B | BAO_0000219 | cell-based format | CCOc1cc(C(CC#N)N2C(=O)c3ccccc3C2=O)ccc1OC | null | CHEMBL1130594 | Bioorg Med Chem Lett | 1,998 | CHEMBL313439 | null | 6.89 | 0 | http://www.openphacts.org/units/Nanomolar | 164,040 | = | 1 | 1 | = | IC50 | nM | 130 | CHEMBL2093863 | Homo sapiens | Phosphodiesterase 4 | 9606 | null | IC50 | uM | UO_0000065 | 0.13 | 19.65 | 0.36 | 3.55 | 8.65 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CCOc1cc(C(CC#N)N2C(=O)c3ccccc3C2=O)ccc1OC |
RDKit 2D
26 28 0 0 0 0 0 0 0 0999 V2000
-4.6889 -17.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6889 -18.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9763 -18.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9763 -17.0310 0.0000 C 0 0 0 0... | InChI=1S/C20H18N2O4/c1-3-26-18-12-13(8-9-17(18)25-2)16(10-11-21)22-19(23)14-6-4-5-7-15(14)20(22)24/h4-9,12,16H,3,10H2,1-2H3 | RYIOVUIVRIACQM-UHFFFAOYSA-N | 3.34 | 2 | C20H18N2O4 | 350.37 | 5 | 0 | 26 | 350.37 | -0.86 | 0 | 79.63 | 0.75 | N | 6 | CHEMBL313439 | CHEMBL313439 | CHEMBL313439 | null | null | null | U-937 | Homo sapiens | null | null | 9,606 | null | B | Binding | BAO_0000219 | cell-based format | CHEMBL3308006 | Multiple direct protein targets may be assigned | 5 | Inhibition of PDE4 enzyme from U937 cells | CHEMBL1130594 | Direct protein target assigned | D | null | 1 | CHEMBL2093863 | null | null | null | Homo sapiens | Phosphodiesterase 4 | false | PROTEIN FAMILY | 9,606 | P27815 | 3',5'-cyclic-AMP phosphodiesterase 4A | PROTEIN | 306 | 4 | null | null | null | null | null | null | null | null | null | null | null | N-Phthaloyl 3-amino-3-arylpropionic acid analogs of thalidomide that are potent inhibitors of tumor necrosis factor-alpha are reported. These compounds were found to be potent inhibitors of phosphodiesterase 4. | Muller GW, Shire MG, Wong LM, Corral LG, Patterson RT, Chen Y, Stirling DI. | 10.1016/s0960-894x(98)00475-2 | null | 2669 | 19 | Bioorg Med Chem Lett | null | 9,873,600 | 1 | Thalidomide analogs and PDE4 inhibition. | 8 | 1,998 |
null | 91,199 | CHEMBL767080 | Inhibition of PDE4 from guinea pig macrophages | B | BAO_0000224 | protein format | COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2[nH]c(C(C)C)nc12 | null | CHEMBL1131515 | Bioorg Med Chem Lett | 1,998 | CHEMBL329556 | null | 7.57 | 0 | http://www.openphacts.org/units/Nanomolar | 169,795 | = | 1 | 1 | = | IC50 | nM | 27 | CHEMBL2093863 | Homo sapiens | Phosphodiesterase 4 | 9606 | null | IC50 | nM | UO_0000065 | 27.0 | 19.96 | 0.41 | 2.92 | 9.47 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2[nH]c(C(C)C)nc12 |
RDKit 2D
25 27 0 0 0 0 0 0 0 0999 V2000
0.5000 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4625 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3375 -2.8917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9417 -2.0042 0.0000 C 0 0 0 0... | InChI=1S/C17H16Cl2N4O2/c1-8(2)16-21-13-9(4-5-12(25-3)15(13)22-16)17(24)23-14-10(18)6-20-7-11(14)19/h4-8H,1-3H3,(H,21,22)(H,20,23,24) | ZDUSDAZRVNATDN-UHFFFAOYSA-N | 4.65 | 3 | C17H16Cl2N4O2 | 379.25 | 4 | 2 | 25 | 379.25 | -1.06 | 0 | 79.9 | 0.69 | N | 4 | CHEMBL329556 | CHEMBL329556 | CHEMBL329556 | null | null | null | null | Cavia porcellus | null | null | 10,141 | null | B | Binding | BAO_0000224 | protein format | null | Multiple homologous protein targets may be assigned | 4 | Inhibition of PDE4 from guinea pig macrophages | CHEMBL1131515 | Homologous protein target assigned | H | null | 1 | CHEMBL2093863 | null | null | null | Homo sapiens | Phosphodiesterase 4 | false | PROTEIN FAMILY | 9,606 | P27815 | 3',5'-cyclic-AMP phosphodiesterase 4A | PROTEIN | 306 | 4 | null | null | null | null | null | null | null | null | null | null | null | A new family of PDE4 inhibitors based on a benzimidazole framework is described. Several of these compounds are orally bioavailable and show efficacy in in vivo models of inflammatory disease. | Regan J, Bruno J, McGarry D, Poli G, Hanney B, Bower S, Travis J, Sweeney D, Miller B, Souness J, Djuric S. | 10.1016/s0960-894x(98)00497-1 | null | 2737 | 19 | Bioorg Med Chem Lett | null | 9,873,613 | 1 | 2-Substituted-4-methoxybenzimidazole-based PDE4 inhibitors. | 8 | 1,998 |
null | 91,200 | CHEMBL764564 | Inhibition of Rolipram binding to PDE4 | B | BAO_0000019 | assay format | COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2[nH]c(C(C)C)nc12 | null | CHEMBL1131515 | Bioorg Med Chem Lett | 1,998 | CHEMBL329556 | null | 7.62 | 0 | http://www.openphacts.org/units/Nanomolar | 169,795 | = | 1 | 1 | = | Ki | nM | 24 | CHEMBL612545 | null | Unchecked | null | null | Ki | nM | UO_0000065 | 24.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2[nH]c(C(C)C)nc12 |
RDKit 2D
25 27 0 0 0 0 0 0 0 0999 V2000
0.5000 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4625 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3375 -2.8917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9417 -2.0042 0.0000 C 0 0 0 0... | InChI=1S/C17H16Cl2N4O2/c1-8(2)16-21-13-9(4-5-12(25-3)15(13)22-16)17(24)23-14-10(18)6-20-7-11(14)19/h4-8H,1-3H3,(H,21,22)(H,20,23,24) | ZDUSDAZRVNATDN-UHFFFAOYSA-N | 4.65 | 3 | C17H16Cl2N4O2 | 379.25 | 4 | 2 | 25 | 379.25 | -1.06 | 0 | 79.9 | 0.69 | N | 4 | CHEMBL329556 | CHEMBL329556 | CHEMBL329556 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000019 | assay format | null | Default value - Target unknown or has yet to be assigned | 0 | Inhibition of Rolipram binding to PDE4 | CHEMBL1131515 | Default value - Target has yet to be curated | U | null | 1 | CHEMBL612545 | null | null | null | null | Unchecked | false | UNCHECKED | null | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | A new family of PDE4 inhibitors based on a benzimidazole framework is described. Several of these compounds are orally bioavailable and show efficacy in in vivo models of inflammatory disease. | Regan J, Bruno J, McGarry D, Poli G, Hanney B, Bower S, Travis J, Sweeney D, Miller B, Souness J, Djuric S. | 10.1016/s0960-894x(98)00497-1 | null | 2737 | 19 | Bioorg Med Chem Lett | null | 9,873,613 | 1 | 2-Substituted-4-methoxybenzimidazole-based PDE4 inhibitors. | 8 | 1,998 |
null | 91,201 | CHEMBL723872 | Inhibition of lipopolysaccharide (LPS) stimulated TNF-alpha release in mice after peroral dose | F | BAO_0000218 | organism-based format | COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2[nH]c(C(C)C)nc12 | null | CHEMBL1131515 | Bioorg Med Chem Lett | 1,998 | CHEMBL329556 | null | null | 0 | null | 169,795 | = | 1 | 1 | = | ED50 | mg.kg-1 | 10 | CHEMBL375 | Mus musculus | Mus musculus | 10090 | null | ED50 | mg kg-1 | UO_0000308 | 10.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2[nH]c(C(C)C)nc12 |
RDKit 2D
25 27 0 0 0 0 0 0 0 0999 V2000
0.5000 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4625 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3375 -2.8917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9417 -2.0042 0.0000 C 0 0 0 0... | InChI=1S/C17H16Cl2N4O2/c1-8(2)16-21-13-9(4-5-12(25-3)15(13)22-16)17(24)23-14-10(18)6-20-7-11(14)19/h4-8H,1-3H3,(H,21,22)(H,20,23,24) | ZDUSDAZRVNATDN-UHFFFAOYSA-N | 4.65 | 3 | C17H16Cl2N4O2 | 379.25 | 4 | 2 | 25 | 379.25 | -1.06 | 0 | 79.9 | 0.69 | N | 4 | CHEMBL329556 | CHEMBL329556 | CHEMBL329556 | null | null | null | null | Mus musculus | null | null | 10,090 | null | F | Functional | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Inhibition of lipopolysaccharide (LPS) stimulated TNF-alpha release in mice after peroral dose | CHEMBL1131515 | Non-molecular target assigned | N | null | 1 | CHEMBL375 | null | null | null | Mus musculus | Mus musculus | false | ORGANISM | 10,090 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | A new family of PDE4 inhibitors based on a benzimidazole framework is described. Several of these compounds are orally bioavailable and show efficacy in in vivo models of inflammatory disease. | Regan J, Bruno J, McGarry D, Poli G, Hanney B, Bower S, Travis J, Sweeney D, Miller B, Souness J, Djuric S. | 10.1016/s0960-894x(98)00497-1 | null | 2737 | 19 | Bioorg Med Chem Lett | null | 9,873,613 | 1 | 2-Substituted-4-methoxybenzimidazole-based PDE4 inhibitors. | 8 | 1,998 |
null | 91,202 | CHEMBL624342 | Bioavailability in mouse | A | BAO_0000218 | organism-based format | COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2[nH]c(C(C)C)nc12 | null | CHEMBL1131515 | Bioorg Med Chem Lett | 1,998 | CHEMBL329556 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 169,795 | = | 1 | 1 | = | F | % | 16 | CHEMBL375 | Mus musculus | Mus musculus | 10090 | null | F | % | UO_0000187 | 16.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2[nH]c(C(C)C)nc12 |
RDKit 2D
25 27 0 0 0 0 0 0 0 0999 V2000
0.5000 -2.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4625 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3375 -2.8917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9417 -2.0042 0.0000 C 0 0 0 0... | InChI=1S/C17H16Cl2N4O2/c1-8(2)16-21-13-9(4-5-12(25-3)15(13)22-16)17(24)23-14-10(18)6-20-7-11(14)19/h4-8H,1-3H3,(H,21,22)(H,20,23,24) | ZDUSDAZRVNATDN-UHFFFAOYSA-N | 4.65 | 3 | C17H16Cl2N4O2 | 379.25 | 4 | 2 | 25 | 379.25 | -1.06 | 0 | 79.9 | 0.69 | N | 4 | CHEMBL329556 | CHEMBL329556 | CHEMBL329556 | null | null | null | null | Mus musculus | null | null | 10,090 | null | A | ADME | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Bioavailability in mouse | CHEMBL1131515 | Non-molecular target assigned | N | null | 1 | CHEMBL375 | null | null | null | Mus musculus | Mus musculus | false | ORGANISM | 10,090 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | A new family of PDE4 inhibitors based on a benzimidazole framework is described. Several of these compounds are orally bioavailable and show efficacy in in vivo models of inflammatory disease. | Regan J, Bruno J, McGarry D, Poli G, Hanney B, Bower S, Travis J, Sweeney D, Miller B, Souness J, Djuric S. | 10.1016/s0960-894x(98)00497-1 | null | 2737 | 19 | Bioorg Med Chem Lett | null | 9,873,613 | 1 | 2-Substituted-4-methoxybenzimidazole-based PDE4 inhibitors. | 8 | 1,998 |
null | 91,203 | CHEMBL708521 | In vitro inhibition of RPMI 8866 cell adhesion to human MAdCAM-1 IgG chimera. | B | BAO_0000219 | cell-based format | CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O | null | CHEMBL1131364 | Bioorg Med Chem Lett | 1,998 | CHEMBL44146 | null | 5.31 | 0 | http://www.openphacts.org/units/Nanomolar | 67,253 | = | 1 | 1 | = | IC50 | nM | 4,900 | CHEMBL612545 | null | Unchecked | null | null | IC50 | uM | UO_0000065 | 4.9 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O |
RDKit 2D
34 34 0 0 1 0 0 0 0 0999 V2000
7.2375 -3.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7667 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7125 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1292 -3.0667 0.0000 C 0 0 0 0... | InChI=1S/C23H32N4O7/c1-13(2)11-16(25-18(29)10-9-15-7-5-4-6-8-15)22(33)26-17(12-19(30)31)23(34)27-20(14(3)28)21(24)32/h4-10,13-14,16-17,20,28H,11-12H2,1-3H3,(H2,24,32)(H,25,29)(H,26,33)(H,27,34)(H,30,31)/b10-9+/t14-,16+,17+,20+/m1/s1 | DQYZSFNEDLRNKY-SERHXAPESA-N | -0.46 | 1 | C23H32N4O7 | 476.53 | 6 | 6 | 34 | 476.53 | 0.21 | 1 | 187.92 | 0.21 | N | 13 | CHEMBL44146 | CHEMBL44146 | CHEMBL44146 | null | null | null | RPMI 8866 | Homo sapiens | null | null | 9,606 | null | B | Binding | BAO_0000219 | cell-based format | null | Default value - Target unknown or has yet to be assigned | 0 | In vitro inhibition of RPMI 8866 cell adhesion to human MAdCAM-1 IgG chimera. | CHEMBL1131364 | Default value - Target has yet to be curated | U | null | 1 | CHEMBL612545 | null | null | null | null | Unchecked | false | UNCHECKED | null | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | MAdCAM-1 specifically binds the lymphocyte integrin alpha 4 beta 7 and participates in the homing of leukocytes to intestinal mucosal sites. The LDT sequence located on the CD loop of MAdCAM-1 is an important binding site for MAdCAM-1/alpha 4 beta 7 interactions. N-Terminus acylation of the LDT motif and modification o... | Shroff HN, Schwender CF, Baxter AD, Brookfield F, Payne LJ, Cochran NA, Gallant DL, Briskin MJ. | 10.1016/s0960-894x(98)00286-8 | null | 1601 | 13 | Bioorg Med Chem Lett | null | 9,873,398 | 1 | Novel modified tripeptide inhibitors of alpha 4 beta 7 mediated lymphoid cell adhesion to MAdCAM-1. | 8 | 1,998 |
null | 88,728 | CHEMBL799889 | Negative logarithm of inhibitory concentration against bone resorption | F | BAO_0000019 | assay format | Cn1ccnc1NC(P(=O)(O)O)P(=O)(O)O | null | CHEMBL1144872 | J Med Chem | 2,003 | CHEMBL323300 | null | 7.73 | 0 | http://www.openphacts.org/units/Nanomolar | 185,783 | = | 1 | 1 | = | IC50 | nM | 18.45 | CHEMBL1782 | Homo sapiens | Farnesyl pyrophosphate synthase | 9606 | null | Log IC50 | null | UO_0000065 | -7.734 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Cn1ccnc1NC(P(=O)(O)O)P(=O)(O)O |
RDKit 2D
16 16 0 0 0 0 0 0 0 0999 V2000
13.6500 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8292 -1.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.5292 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1667 -1.0167 0.0000 P 0 0 0 0... | InChI=1S/C5H11N3O6P2/c1-8-3-2-6-4(8)7-5(15(9,10)11)16(12,13)14/h2-3,5H,1H3,(H,6,7)(H2,9,10,11)(H2,12,13,14) | BQICSGYHDPMTOX-UHFFFAOYSA-N | -0.53 | 1 | C5H11N3O6P2 | 271.11 | 5 | 5 | 16 | 271.11 | -0.47 | 0 | 144.91 | 0.46 | N | 4 | CHEMBL323300 | CHEMBL323300 | CHEMBL323300 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | null | F | Functional | BAO_0000019 | assay format | null | Homologous single protein target assigned | 8 | Negative logarithm of inhibitory concentration against bone resorption | CHEMBL1144872 | Homologous protein target assigned | H | null | 1 | CHEMBL1782 | null | null | null | Homo sapiens | Farnesyl pyrophosphate synthase | false | SINGLE PROTEIN | 9,606 | P14324 | Farnesyl pyrophosphate synthase | PROTEIN | 73 | 1 | null | null | null | null | null | null | null | null | null | null | null | We have used quantitative structure-activity relationship (QSAR) techniques, together with pharmacophore modeling, to investigate the relationships between the structures of a wide variety of geminal bisphosphonates and their activity in inhibiting osteoclastic bone resorption. For aryl-X (X = alkyl, oxyalkyl, and sulf... | Kotsikorou E, Oldfield E. | 10.1021/jm030054u | null | 2932 | 14 | J Med Chem | null | 12,825,934 | 1 | A quantitative structure-activity relationship and pharmacophore modeling investigation of aryl-X and heterocyclic bisphosphonates as bone resorption agents. | 46 | 2,003 |
null | 88,730 | CHEMBL620811 | Binding affinity towards 5-hydroxytryptamine 6 receptor | B | BAO_0000357 | single protein format | Cc1[nH]c2ccc(O)cc2c1CCN | null | CHEMBL1145819 | J Med Chem | 2,003 | CHEMBL266591 | null | 7.34 | 1 | http://www.openphacts.org/units/Nanomolar | 175,826 | = | 1 | 1 | = | Ki | nM | 46 | CHEMBL3371 | Homo sapiens | 5-hydroxytryptamine receptor 6 | 9606 | null | Ki | nM | UO_0000065 | 46.0 | 38.57 | 0.72 | 5.66 | 11.83 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Cc1[nH]c2ccc(O)cc2c1CCN |
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
2.3927 -0.3744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5353 1.1181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8521 -1.9576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2493 0.0381 0.0000 C 0 0 0 0... | InChI=1S/C11H14N2O/c1-7-9(4-5-12)10-6-8(14)2-3-11(10)13-7/h2-3,6,13-14H,4-5,12H2,1H3 | WYWNEDARFVJQSG-UHFFFAOYSA-N | 1.68 | 2 | C11H14N2O | 190.25 | 2 | 3 | 14 | 190.25 | 0.17 | 0 | 62.04 | 0.67 | N | 2 | CHEMBL266591 | CHEMBL266591 | CHEMBL266591 | null | null | null | null | Homo sapiens | null | null | 9,606 | null | B | Binding | BAO_0000357 | single protein format | null | Direct single protein target assigned | 9 | Binding affinity towards 5-hydroxytryptamine 6 receptor | CHEMBL1145819 | Direct protein target assigned | D | null | 1 | CHEMBL3371 | null | null | null | Homo sapiens | 5-hydroxytryptamine receptor 6 | false | SINGLE PROTEIN | 9,606 | P50406 | 5-hydroxytryptamine receptor 6 | PROTEIN | 1,693 | 1 | null | null | null | null | null | null | null | null | null | null | null | Glennon RA. | 10.1021/jm030030n | null | 2795 | 14 | J Med Chem | null | 12,825,922 | 1 | Higher-end serotonin receptors: 5-HT(5), 5-HT(6), and 5-HT(7). | 46 | 2,003 | |
null | 88,732 | CHEMBL618096 | Binding affinity towards human 5-hydroxytryptamine 6 receptor was evaluated using [125I]-2-iodo LSD as radioligand | B | BAO_0000357 | single protein format | Cc1[nH]c2ccc(O)cc2c1CCN | null | CHEMBL1145819 | J Med Chem | 2,003 | CHEMBL266591 | null | 6.4 | 0 | http://www.openphacts.org/units/Nanomolar | 175,826 | = | 1 | 1 | = | Ki | nM | 400 | CHEMBL3371 | Homo sapiens | 5-hydroxytryptamine receptor 6 | 9606 | null | Ki | nM | UO_0000065 | 400.0 | 33.63 | 0.62 | 4.72 | 10.31 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Cc1[nH]c2ccc(O)cc2c1CCN |
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
2.3927 -0.3744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5353 1.1181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8521 -1.9576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2493 0.0381 0.0000 C 0 0 0 0... | InChI=1S/C11H14N2O/c1-7-9(4-5-12)10-6-8(14)2-3-11(10)13-7/h2-3,6,13-14H,4-5,12H2,1H3 | WYWNEDARFVJQSG-UHFFFAOYSA-N | 1.68 | 2 | C11H14N2O | 190.25 | 2 | 3 | 14 | 190.25 | 0.17 | 0 | 62.04 | 0.67 | N | 2 | CHEMBL266591 | CHEMBL266591 | CHEMBL266591 | null | null | null | null | Homo sapiens | null | null | 9,606 | null | B | Binding | BAO_0000357 | single protein format | null | Direct single protein target assigned | 9 | Binding affinity towards human 5-hydroxytryptamine 6 receptor was evaluated using [125I]-2-iodo LSD as radioligand | CHEMBL1145819 | Direct protein target assigned | D | null | 1 | CHEMBL3371 | null | null | null | Homo sapiens | 5-hydroxytryptamine receptor 6 | false | SINGLE PROTEIN | 9,606 | P50406 | 5-hydroxytryptamine receptor 6 | PROTEIN | 1,693 | 1 | null | null | null | null | null | null | null | null | null | null | null | Glennon RA. | 10.1021/jm030030n | null | 2795 | 14 | J Med Chem | null | 12,825,922 | 1 | Higher-end serotonin receptors: 5-HT(5), 5-HT(6), and 5-HT(7). | 46 | 2,003 | |
null | 88,733 | CHEMBL619855 | Binding affinity of compound towards rodent 5-hydroxytryptamine 7 receptor | B | BAO_0000357 | single protein format | Cc1[nH]c2ccc(O)cc2c1CCN | null | CHEMBL1145819 | J Med Chem | 2,003 | CHEMBL266591 | null | 5.9 | 0 | http://www.openphacts.org/units/Nanomolar | 175,826 | = | 1 | 1 | = | Ki | nM | 1,258 | CHEMBL3155 | Homo sapiens | 5-hydroxytryptamine receptor 7 | 9606 | null | Ki | nM | UO_0000065 | 1258.0 | 31.01 | 0.58 | 4.22 | 9.51 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Cc1[nH]c2ccc(O)cc2c1CCN |
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
2.3927 -0.3744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5353 1.1181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8521 -1.9576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2493 0.0381 0.0000 C 0 0 0 0... | InChI=1S/C11H14N2O/c1-7-9(4-5-12)10-6-8(14)2-3-11(10)13-7/h2-3,6,13-14H,4-5,12H2,1H3 | WYWNEDARFVJQSG-UHFFFAOYSA-N | 1.68 | 2 | C11H14N2O | 190.25 | 2 | 3 | 14 | 190.25 | 0.17 | 0 | 62.04 | 0.67 | N | 2 | CHEMBL266591 | CHEMBL266591 | CHEMBL266591 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Binding affinity of compound towards rodent 5-hydroxytryptamine 7 receptor | CHEMBL1145819 | Homologous protein target assigned | H | null | 1 | CHEMBL3155 | null | null | null | Homo sapiens | 5-hydroxytryptamine receptor 7 | false | SINGLE PROTEIN | 9,606 | P34969 | 5-hydroxytryptamine receptor 7 | PROTEIN | 1,480 | 1 | null | null | null | null | null | null | null | null | null | null | null | Glennon RA. | 10.1021/jm030030n | null | 2795 | 14 | J Med Chem | null | 12,825,922 | 1 | Higher-end serotonin receptors: 5-HT(5), 5-HT(6), and 5-HT(7). | 46 | 2,003 | |
null | 88,734 | CHEMBL620800 | Binding affinity towards human 5-hydroxytryptamine 6 receptor | B | BAO_0000357 | single protein format | CCOC(=O)c1[nH]c2ccccc2c1CCN(C)C | null | CHEMBL1145819 | J Med Chem | 2,003 | CHEMBL317535 | null | 7.7 | 1 | http://www.openphacts.org/units/Nanomolar | 175,792 | = | 1 | 1 | = | Ki | nM | 20 | CHEMBL3371 | Homo sapiens | 5-hydroxytryptamine receptor 6 | 9606 | null | Ki | nM | UO_0000065 | 20.0 | 29.57 | 0.55 | 5.25 | 16.98 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CCOC(=O)c1[nH]c2ccccc2c1CCN(C)C |
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
8.8750 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4125 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4125 -4.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6292 -3.8167 0.0000 C 0 0 0 0... | InChI=1S/C15H20N2O2/c1-4-19-15(18)14-12(9-10-17(2)3)11-7-5-6-8-13(11)16-14/h5-8,16H,4,9-10H2,1-3H3 | DHMRDBMKJIHQOM-UHFFFAOYSA-N | 2.45 | 2 | C15H20N2O2 | 260.34 | 3 | 1 | 19 | 260.34 | -0.53 | 0 | 45.33 | 0.84 | N | 5 | CHEMBL317535 | CHEMBL317535 | CHEMBL317535 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Binding affinity towards human 5-hydroxytryptamine 6 receptor | CHEMBL1145819 | Homologous protein target assigned | H | null | 1 | CHEMBL3371 | null | null | null | Homo sapiens | 5-hydroxytryptamine receptor 6 | false | SINGLE PROTEIN | 9,606 | P50406 | 5-hydroxytryptamine receptor 6 | PROTEIN | 1,693 | 1 | null | null | null | null | null | null | null | null | null | null | null | Glennon RA. | 10.1021/jm030030n | null | 2795 | 14 | J Med Chem | null | 12,825,922 | 1 | Higher-end serotonin receptors: 5-HT(5), 5-HT(6), and 5-HT(7). | 46 | 2,003 | |
null | 88,735 | CHEMBL619854 | Binding affinity towards human 5-hydroxytryptamine 7 receptor | B | BAO_0000357 | single protein format | Cc1cccc(C#N)c1-c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3 | null | CHEMBL1145819 | J Med Chem | 2,003 | CHEMBL28056 | null | 8.42 | 0 | http://www.openphacts.org/units/Nanomolar | 175,767 | = | 1 | 1 | = | Ki | nM | 3.79 | CHEMBL3155 | Homo sapiens | 5-hydroxytryptamine receptor 7 | 9606 | null | Ki | nM | UO_0000065 | 3.79 | 24.03 | 0.43 | 3.13 | 31.16 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Cc1cccc(C#N)c1-c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3 |
RDKit 2D
28 32 0 0 1 0 0 0 0 0999 V2000
7.9292 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8917 -1.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4042 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9292 -1.9542 0.0000 C 0 0 0 0... | InChI=1S/C25H22N2/c1-16-6-3-9-19(15-26)23(16)20-10-5-8-18-14-22-25-17(12-13-27(22)2)7-4-11-21(25)24(18)20/h3-11,22H,12-14H2,1-2H3/t22-/m1/s1 | APEZAWGOFKUHCA-JOCHJYFZSA-N | 5.29 | 3 | C25H22N2 | 350.47 | 2 | 0 | 27 | 350.47 | 0.31 | 1 | 27.03 | 0.6 | N | 1 | CHEMBL28056 | CHEMBL28056 | CHEMBL28056 | null | null | null | null | Homo sapiens | null | null | 9,606 | null | B | Binding | BAO_0000357 | single protein format | null | Direct single protein target assigned | 9 | Binding affinity towards human 5-hydroxytryptamine 7 receptor | CHEMBL1145819 | Direct protein target assigned | D | null | 1 | CHEMBL3155 | null | null | null | Homo sapiens | 5-hydroxytryptamine receptor 7 | false | SINGLE PROTEIN | 9,606 | P34969 | 5-hydroxytryptamine receptor 7 | PROTEIN | 1,480 | 1 | null | null | null | null | null | null | null | null | null | null | null | Glennon RA. | 10.1021/jm030030n | null | 2795 | 14 | J Med Chem | null | 12,825,922 | 1 | Higher-end serotonin receptors: 5-HT(5), 5-HT(6), and 5-HT(7). | 46 | 2,003 | |
null | 88,738 | CHEMBL746904 | Inhibition of high affinity uptake of [3H]NE by norepinephrine transporter in nerve endings obtained from rat brain. | B | BAO_0000019 | assay format | CCOC(=O)CCN1CC[C@H](c2ccc(Cl)cc2)C(C(=O)OC)C1 | null | CHEMBL1135509 | J Med Chem | 2,002 | CHEMBL105921 | null | 5.68 | 0 | http://www.openphacts.org/units/Nanomolar | 202,087 | = | 1 | 1 | = | Ki | nM | 2,100 | CHEMBL304 | Rattus norvegicus | Norepinephrine transporter | 10116 | null | Ki | nM | UO_0000065 | 2100.0 | 16.05 | 0.32 | 2.81 | 10.17 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CCOC(=O)CCN1CC[C@H](c2ccc(Cl)cc2)C(C(=O)OC)C1 |
RDKit 2D
24 25 0 0 1 0 0 0 0 0999 V2000
3.0667 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5042 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3667 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4042 -2.3750 0.0000 N 0 0 0 0... | InChI=1S/C18H24ClNO4/c1-3-24-17(21)9-11-20-10-8-15(16(12-20)18(22)23-2)13-4-6-14(19)7-5-13/h4-7,15-16H,3,8-12H2,1-2H3/t15-,16?/m1/s1 | DBQZRVQSIMTCRY-AAFJCEBUSA-N | 2.87 | 1 | C18H24ClNO4 | 353.85 | 5 | 0 | 24 | 353.85 | -0.58 | 0 | 55.84 | 0.74 | N | 6 | CHEMBL105921 | CHEMBL105921 | CHEMBL105921 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000019 | assay format | null | Homologous single protein target assigned | 8 | Inhibition of high affinity uptake of [3H]NE by norepinephrine transporter in nerve endings obtained from rat brain. | CHEMBL1135509 | Homologous protein target assigned | H | null | 1 | CHEMBL304 | null | null | null | Rattus norvegicus | Norepinephrine transporter | false | SINGLE PROTEIN | 10,116 | Q9WTR4 | Transporter | PROTEIN | 2,355 | 1 | null | null | null | null | null | null | null | null | null | null | null | A series of novel N- and 3alpha-modified piperidine-based analogues of cocaine were synthesized and tested for their ability to inhibit reuptake of DA, 5-HT, and NE by the DA, 5-HT, and NE transporters. N-Demethylation of trans-(+)-3alpha-piperidine-based ligands leads to improved activity at the SERT and NET and modes... | Petukhov PA, Zhang J, Kozikowski AP, Wang CZ, Ye YP, Johnson KM, Tella SR. | 10.1021/jm0200153 | null | 3161 | 15 | J Med Chem | null | 12,109,901 | 1 | SAR studies of piperidine-based analogues of cocaine. 4. Effect of N-modification and ester replacement. | 45 | 2,002 |
null | 88,743 | CHEMBL751278 | Inhibitory activity against human neuronal nitric oxide synthase (NOS-I) | B | BAO_0000357 | single protein format | CNc1nc(N)c2c(n1)NC(c1ccccc1)C(c1ccccc1)N2 | null | CHEMBL1135494 | J Med Chem | 2,002 | CHEMBL99500 | null | 4.52 | 0 | http://www.openphacts.org/units/Nanomolar | 185,676 | = | 1 | 1 | = | IC50 | nM | 30,000 | CHEMBL3568 | Homo sapiens | Nitric oxide synthase 1 | 9606 | null | IC50 | uM | UO_0000065 | 30.0 | 13.61 | 0.25 | 1.10 | 5.15 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CNc1nc(N)c2c(n1)NC(c1ccccc1)C(c1ccccc1)N2 |
RDKit 2D
25 28 0 0 0 0 0 0 0 0999 V2000
2.7292 -6.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7292 -5.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4375 -5.5417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4417 -7.1917 0.0000 N 0 0 0 0... | InChI=1S/C19H20N6/c1-21-19-24-17(20)16-18(25-19)23-15(13-10-6-3-7-11-13)14(22-16)12-8-4-2-5-9-12/h2-11,14-15,22H,1H3,(H4,20,21,23,24,25) | BDUPNBLYJFUWTD-UHFFFAOYSA-N | 3.42 | 3 | C19H20N6 | 332.41 | 6 | 4 | 25 | 332.41 | -0.22 | 0 | 87.89 | 0.59 | N | 3 | CHEMBL99500 | CHEMBL99500 | CHEMBL99500 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Inhibitory activity against human neuronal nitric oxide synthase (NOS-I) | CHEMBL1135494 | Homologous protein target assigned | H | null | 1 | CHEMBL3568 | null | null | null | Homo sapiens | Nitric oxide synthase 1 | false | SINGLE PROTEIN | 9,606 | P29475 | Nitric oxide synthase 1 | PROTEIN | 1,888 | 1 | null | null | null | null | null | null | null | null | null | null | null | The family of homodimeric nitric oxide synthases (NOS I-III) catalyzes the generation of the cellular messenger nitric oxide (NO) by oxidation of the substrate L-arginine. The rational design of specific NOS inhibitors is of therapeutic interest in regulating pathological NO levels associated with sepsis, inflammatory,... | Matter H, Kotsonis P, Klingler O, Strobel H, Fröhlich LG, Frey A, Pfleiderer W, Schmidt HH. | 10.1021/jm020074g | null | 2923 | 14 | J Med Chem | null | 12,086,480 | 1 | Structural requirements for inhibition of the neuronal nitric oxide synthase (NOS-I): 3D-QSAR analysis of 4-oxo- and 4-amino-pteridine-based inhibitors. | 45 | 2,002 |
null | 88,744 | CHEMBL658343 | Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus | B | BAO_0000019 | assay format | N#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccncc1 | null | CHEMBL1135569 | J Med Chem | 2,002 | CHEMBL356155 | null | 8.22 | 0 | http://www.openphacts.org/units/Nanomolar | 296,589 | = | 1 | 1 | = | IC50 | nM | 6 | CHEMBL2954 | Homo sapiens | Cathepsin S | 9606 | null | IC50 | nM | UO_0000065 | 6.0 | 18.92 | 0.35 | 4.84 | 7.90 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | N#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccncc1 |
RDKit 2D
32 34 0 0 1 0 0 0 0 0999 V2000
5.4000 -9.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2542 -9.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9667 -9.8667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6875 -9.4542 0.0000 C 0 0 0 0... | InChI=1S/C25H30N4O3/c26-16-22(18-32-17-20-9-5-2-6-10-20)28-25(31)23(15-19-7-3-1-4-8-19)29-24(30)21-11-13-27-14-12-21/h2,5-6,9-14,19,22-23H,1,3-4,7-8,15,17-18H2,(H,28,31)(H,29,30)/t22-,23+/m1/s1 | NCYCUZLVAKSGIR-PKTZIBPZSA-N | 3.38 | 2 | C25H30N4O3 | 434.54 | 5 | 2 | 32 | 434.54 | -0.64 | 0 | 104.11 | 0.6 | N | 10 | CHEMBL356155 | CHEMBL356155 | CHEMBL356155 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000019 | assay format | null | Homologous single protein target assigned | 8 | Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus | CHEMBL1135569 | Homologous protein target assigned | H | null | 1 | CHEMBL2954 | null | null | null | Homo sapiens | Cathepsin S | false | SINGLE PROTEIN | 9,606 | P25774 | Cathepsin S | PROTEIN | 1,285 | 1 | null | null | null | null | null | null | null | null | null | null | null | The specificity of the immune response relies on processing of foreign proteins and presentation of antigenic peptides at the cell surface. Inhibition of antigen presentation, and the subsequent activation of T-cells, should, in theory, modulate the immune response. The cysteine protease Cathepsin S performs a fundamen... | Ward YD, Thomson DS, Frye LL, Cywin CL, Morwick T, Emmanuel MJ, Zindell R, McNeil D, Bekkali Y, Girardot M, Hrapchak M, DeTuri M, Crane K, White D, Pav S, Wang Y, Hao MH, Grygon CA, Labadia ME, Freeman DM, Davidson W, Hopkins JL, Brown ML, Spero DM. | 10.1021/jm020209i | null | 5471 | 25 | J Med Chem | null | 12,459,015 | 1 | Design and synthesis of dipeptide nitriles as reversible and potent Cathepsin S inhibitors. | 45 | 2,002 |
null | 88,745 | CHEMBL658345 | Equilibrium dissociation constant determined using fluorescence based competitive binding assay towards Cathepsin S | B | BAO_0000357 | single protein format | N#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccncc1 | null | CHEMBL1135569 | J Med Chem | 2,002 | CHEMBL356155 | null | 9.15 | 0 | http://www.openphacts.org/units/Nanomolar | 296,589 | = | 1 | 1 | = | Kd | nM | 0.7 | CHEMBL2954 | Homo sapiens | Cathepsin S | 9606 | null | Kd | nM | UO_0000065 | 0.7 | 21.07 | 0.39 | 5.77 | 8.79 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | N#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccncc1 |
RDKit 2D
32 34 0 0 1 0 0 0 0 0999 V2000
5.4000 -9.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2542 -9.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9667 -9.8667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6875 -9.4542 0.0000 C 0 0 0 0... | InChI=1S/C25H30N4O3/c26-16-22(18-32-17-20-9-5-2-6-10-20)28-25(31)23(15-19-7-3-1-4-8-19)29-24(30)21-11-13-27-14-12-21/h2,5-6,9-14,19,22-23H,1,3-4,7-8,15,17-18H2,(H,28,31)(H,29,30)/t22-,23+/m1/s1 | NCYCUZLVAKSGIR-PKTZIBPZSA-N | 3.38 | 2 | C25H30N4O3 | 434.54 | 5 | 2 | 32 | 434.54 | -0.64 | 0 | 104.11 | 0.6 | N | 10 | CHEMBL356155 | CHEMBL356155 | CHEMBL356155 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Equilibrium dissociation constant determined using fluorescence based competitive binding assay towards Cathepsin S | CHEMBL1135569 | Homologous protein target assigned | H | null | 1 | CHEMBL2954 | null | null | null | Homo sapiens | Cathepsin S | false | SINGLE PROTEIN | 9,606 | P25774 | Cathepsin S | PROTEIN | 1,285 | 1 | null | null | null | null | null | null | null | null | null | null | null | The specificity of the immune response relies on processing of foreign proteins and presentation of antigenic peptides at the cell surface. Inhibition of antigen presentation, and the subsequent activation of T-cells, should, in theory, modulate the immune response. The cysteine protease Cathepsin S performs a fundamen... | Ward YD, Thomson DS, Frye LL, Cywin CL, Morwick T, Emmanuel MJ, Zindell R, McNeil D, Bekkali Y, Girardot M, Hrapchak M, DeTuri M, Crane K, White D, Pav S, Wang Y, Hao MH, Grygon CA, Labadia ME, Freeman DM, Davidson W, Hopkins JL, Brown ML, Spero DM. | 10.1021/jm020209i | null | 5471 | 25 | J Med Chem | null | 12,459,015 | 1 | Design and synthesis of dipeptide nitriles as reversible and potent Cathepsin S inhibitors. | 45 | 2,002 |
null | 88,746 | CHEMBL666692 | Inhibition of recombinant corticotropin releasing factor receptor 1 assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine | F | BAO_0000019 | assay format | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(... | null | CHEMBL1135628 | J Med Chem | 2,002 | CHEMBL440057 | HUMAN CORTICOTROPIN RELEASING FACTOR | 9 | 0 | http://www.openphacts.org/units/Nanomolar | 278,001 | = | 1 | 1 | = | IC50 | nM | 0.99 | CHEMBL1800 | Homo sapiens | Corticotropin-releasing factor receptor 1 | 9606 | null | IC50 | nM | UO_0000065 | 0.99 | null | null | null | null | -1 | 0 | -1 | null | PEPTIDE1{S.E.E.P.P.I.S.L.D.L.T.F.H.L.L.R.E.V.L.E.M.A.R.A.E.Q.L.A.Q.Q.A.H.S.N.R.K.L.M.E.I.I}$$$$ | -1 | null | Protein | 0 | false | false | 0 | HUMAN CORTICOTROPIN RELEASING FACTOR | -1 | BOTH | false | false | null | null | false | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(... |
RDKit 2D
333337 0 0 1 0 0 0 0 0999 V2000
32.9792 -49.8458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.9792 -51.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.3708 -50.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.1750 -51.6667 0.0000 C 0 0 0 0... | InChI=1S/C208H343N59O64S2/c1-30-106(20)161(263-198(323)147-49-41-75-266(147)204(329)148-50-42-76-267(148)203(328)132(59-68-158(286)287)246-179(304)126(55-64-154(278)279)235-169(294)117(210)93-268)200(325)260-146(95-270)197(322)253-137(83-102(12)13)189(314)256-144(90-159(288)289)194(319)252-139(85-104(16)17)195(320)265-... | PNMZQWKBJIQQJL-FAUHKOHMSA-N | null | null | C208H343N59O64S2 | 4758.52 | null | null | null | 4,758.52 | null | null | null | null | null | null | CHEMBL440057 | CHEMBL440057 | CHEMBL440057 | null | null | null | null | null | null | null | null | null | F | Functional | BAO_0000019 | assay format | null | Homologous single protein target assigned | 8 | Inhibition of recombinant corticotropin releasing factor receptor 1 assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine | CHEMBL1135628 | Homologous protein target assigned | H | null | 1 | CHEMBL1800 | null | null | null | Homo sapiens | Corticotropin-releasing factor receptor 1 | false | SINGLE PROTEIN | 9,606 | P34998 | Corticotropin-releasing factor receptor 1 | PROTEIN | 91 | 1 | null | null | null | null | null | null | null | null | null | null | null | We present evidence that members of the corticotropin releasing factor (CRF) family assume distinct structures when interacting with the CRF(1) and CRF(2) receptors. Predictive methods, physicochemical measurements, and structure-activity relationship studies have suggested that CRF, its family members, and competitive... | Rivier J, Gulyas J, Kirby D, Low W, Perrin MH, Kunitake K, DiGruccio M, Vaughan J, Reubi JC, Waser B, Koerber SC, Martinez V, Wang L, Taché Y, Vale W. | 10.1021/jm0202122 | null | 4737 | 21 | J Med Chem | null | 12,361,401 | 1 | Potent and long-acting corticotropin releasing factor (CRF) receptor 2 selective peptide competitive antagonists. | 45 | 2,002 |
null | 88,747 | CHEMBL664980 | Inhibition of recombinant human corticotropin releasing factor receptor 2 beta (CRF2beta) assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine as radioligand | F | BAO_0000019 | assay format | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(... | null | CHEMBL1135628 | J Med Chem | 2,002 | CHEMBL440057 | HUMAN CORTICOTROPIN RELEASING FACTOR | 8.21 | 0 | http://www.openphacts.org/units/Nanomolar | 278,001 | = | 1 | 1 | = | IC50 | nM | 6.2 | CHEMBL4069 | Homo sapiens | Corticotropin-releasing factor receptor 2 | 9606 | null | IC50 | nM | UO_0000065 | 6.2 | null | null | null | null | -1 | 0 | -1 | null | PEPTIDE1{S.E.E.P.P.I.S.L.D.L.T.F.H.L.L.R.E.V.L.E.M.A.R.A.E.Q.L.A.Q.Q.A.H.S.N.R.K.L.M.E.I.I}$$$$ | -1 | null | Protein | 0 | false | false | 0 | HUMAN CORTICOTROPIN RELEASING FACTOR | -1 | BOTH | false | false | null | null | false | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(... |
RDKit 2D
333337 0 0 1 0 0 0 0 0999 V2000
32.9792 -49.8458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.9792 -51.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.3708 -50.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.1750 -51.6667 0.0000 C 0 0 0 0... | InChI=1S/C208H343N59O64S2/c1-30-106(20)161(263-198(323)147-49-41-75-266(147)204(329)148-50-42-76-267(148)203(328)132(59-68-158(286)287)246-179(304)126(55-64-154(278)279)235-169(294)117(210)93-268)200(325)260-146(95-270)197(322)253-137(83-102(12)13)189(314)256-144(90-159(288)289)194(319)252-139(85-104(16)17)195(320)265-... | PNMZQWKBJIQQJL-FAUHKOHMSA-N | null | null | C208H343N59O64S2 | 4758.52 | null | null | null | 4,758.52 | null | null | null | null | null | null | CHEMBL440057 | CHEMBL440057 | CHEMBL440057 | null | null | null | null | null | null | null | null | null | F | Functional | BAO_0000019 | assay format | null | Homologous single protein target assigned | 8 | Inhibition of recombinant human corticotropin releasing factor receptor 2 beta (CRF2beta) assayed using nonselective [125I]-labeled agonist [Tyr0,Glu1,Nle17]-sauvagine as radioligand | CHEMBL1135628 | Homologous protein target assigned | H | null | 1 | CHEMBL4069 | null | null | null | Homo sapiens | Corticotropin-releasing factor receptor 2 | false | SINGLE PROTEIN | 9,606 | Q13324 | Corticotropin-releasing factor receptor 2 | PROTEIN | 2,388 | 1 | null | null | null | null | null | null | null | null | null | null | null | We present evidence that members of the corticotropin releasing factor (CRF) family assume distinct structures when interacting with the CRF(1) and CRF(2) receptors. Predictive methods, physicochemical measurements, and structure-activity relationship studies have suggested that CRF, its family members, and competitive... | Rivier J, Gulyas J, Kirby D, Low W, Perrin MH, Kunitake K, DiGruccio M, Vaughan J, Reubi JC, Waser B, Koerber SC, Martinez V, Wang L, Taché Y, Vale W. | 10.1021/jm0202122 | null | 4737 | 21 | J Med Chem | null | 12,361,401 | 1 | Potent and long-acting corticotropin releasing factor (CRF) receptor 2 selective peptide competitive antagonists. | 45 | 2,002 |
null | 88,748 | CHEMBL665763 | Compound was evaluated for affinity towards Corticotropin releasing factor receptor 2 expressing tissues such as Choroid plexus, blood vessels | B | BAO_0000221 | tissue-based format | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(... | null | CHEMBL1135628 | J Med Chem | 2,002 | CHEMBL440057 | HUMAN CORTICOTROPIN RELEASING FACTOR | 8.68 | 0 | http://www.openphacts.org/units/Nanomolar | 278,001 | = | 1 | 1 | = | IC50 | nM | 2.07 | CHEMBL3581 | Rattus norvegicus | Corticotropin-releasing factor receptor 2 | 10116 | null | IC50 | nM | UO_0000065 | 2.07 | 1.82 | null | null | null | -1 | 0 | -1 | null | PEPTIDE1{S.E.E.P.P.I.S.L.D.L.T.F.H.L.L.R.E.V.L.E.M.A.R.A.E.Q.L.A.Q.Q.A.H.S.N.R.K.L.M.E.I.I}$$$$ | -1 | null | Protein | 0 | false | false | 0 | HUMAN CORTICOTROPIN RELEASING FACTOR | -1 | BOTH | false | false | null | null | false | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(... |
RDKit 2D
333337 0 0 1 0 0 0 0 0999 V2000
32.9792 -49.8458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.9792 -51.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.3708 -50.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.1750 -51.6667 0.0000 C 0 0 0 0... | InChI=1S/C208H343N59O64S2/c1-30-106(20)161(263-198(323)147-49-41-75-266(147)204(329)148-50-42-76-267(148)203(328)132(59-68-158(286)287)246-179(304)126(55-64-154(278)279)235-169(294)117(210)93-268)200(325)260-146(95-270)197(322)253-137(83-102(12)13)189(314)256-144(90-159(288)289)194(319)252-139(85-104(16)17)195(320)265-... | PNMZQWKBJIQQJL-FAUHKOHMSA-N | null | null | C208H343N59O64S2 | 4758.52 | null | null | null | 4,758.52 | null | null | null | null | null | null | CHEMBL440057 | CHEMBL440057 | CHEMBL440057 | null | null | null | null | null | null | null | null | Choroid plexus | B | Binding | BAO_0000221 | tissue-based format | null | Homologous single protein target assigned | 8 | Compound was evaluated for affinity towards Corticotropin releasing factor receptor 2 expressing tissues such as Choroid plexus, blood vessels | CHEMBL1135628 | Homologous protein target assigned | H | null | 1 | CHEMBL3581 | CHEMBL3987679 | null | null | Rattus norvegicus | Corticotropin-releasing factor receptor 2 | false | SINGLE PROTEIN | 10,116 | P47866 | Corticotropin-releasing factor receptor 2 | PROTEIN | 1,901 | 1 | null | null | null | null | null | null | null | null | null | null | null | We present evidence that members of the corticotropin releasing factor (CRF) family assume distinct structures when interacting with the CRF(1) and CRF(2) receptors. Predictive methods, physicochemical measurements, and structure-activity relationship studies have suggested that CRF, its family members, and competitive... | Rivier J, Gulyas J, Kirby D, Low W, Perrin MH, Kunitake K, DiGruccio M, Vaughan J, Reubi JC, Waser B, Koerber SC, Martinez V, Wang L, Taché Y, Vale W. | 10.1021/jm0202122 | null | 4737 | 21 | J Med Chem | null | 12,361,401 | 1 | Potent and long-acting corticotropin releasing factor (CRF) receptor 2 selective peptide competitive antagonists. | 45 | 2,002 |
null | 88,749 | CHEMBL663562 | Compound was evaluated for affinity towards Corticotropin releasing factor receptor 1 expressing tissues such as Cortex, cerebellum | B | BAO_0000221 | tissue-based format | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(... | null | CHEMBL1135628 | J Med Chem | 2,002 | CHEMBL440057 | HUMAN CORTICOTROPIN RELEASING FACTOR | 7.92 | 0 | http://www.openphacts.org/units/Nanomolar | 278,001 | = | 1 | 1 | = | IC50 | nM | 11.9 | CHEMBL4649 | Rattus norvegicus | Corticotropin-releasing factor receptor 1 | 10116 | null | IC50 | nM | UO_0000065 | 11.9 | 1.67 | null | null | null | -1 | 0 | -1 | null | PEPTIDE1{S.E.E.P.P.I.S.L.D.L.T.F.H.L.L.R.E.V.L.E.M.A.R.A.E.Q.L.A.Q.Q.A.H.S.N.R.K.L.M.E.I.I}$$$$ | -1 | null | Protein | 0 | false | false | 0 | HUMAN CORTICOTROPIN RELEASING FACTOR | -1 | BOTH | false | false | null | null | false | CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(... |
RDKit 2D
333337 0 0 1 0 0 0 0 0999 V2000
32.9792 -49.8458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.9792 -51.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.3708 -50.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.1750 -51.6667 0.0000 C 0 0 0 0... | InChI=1S/C208H343N59O64S2/c1-30-106(20)161(263-198(323)147-49-41-75-266(147)204(329)148-50-42-76-267(148)203(328)132(59-68-158(286)287)246-179(304)126(55-64-154(278)279)235-169(294)117(210)93-268)200(325)260-146(95-270)197(322)253-137(83-102(12)13)189(314)256-144(90-159(288)289)194(319)252-139(85-104(16)17)195(320)265-... | PNMZQWKBJIQQJL-FAUHKOHMSA-N | null | null | C208H343N59O64S2 | 4758.52 | null | null | null | 4,758.52 | null | null | null | null | null | null | CHEMBL440057 | CHEMBL440057 | CHEMBL440057 | null | null | null | null | null | null | null | null | Cerebellum | B | Binding | BAO_0000221 | tissue-based format | null | Homologous single protein target assigned | 8 | Compound was evaluated for affinity towards Corticotropin releasing factor receptor 1 expressing tissues such as Cortex, cerebellum | CHEMBL1135628 | Homologous protein target assigned | H | null | 1 | CHEMBL4649 | CHEMBL3638233 | null | null | Rattus norvegicus | Corticotropin-releasing factor receptor 1 | false | SINGLE PROTEIN | 10,116 | P35353 | Corticotropin-releasing factor receptor 1 | PROTEIN | 2,967 | 1 | null | null | null | null | null | null | null | null | null | null | null | We present evidence that members of the corticotropin releasing factor (CRF) family assume distinct structures when interacting with the CRF(1) and CRF(2) receptors. Predictive methods, physicochemical measurements, and structure-activity relationship studies have suggested that CRF, its family members, and competitive... | Rivier J, Gulyas J, Kirby D, Low W, Perrin MH, Kunitake K, DiGruccio M, Vaughan J, Reubi JC, Waser B, Koerber SC, Martinez V, Wang L, Taché Y, Vale W. | 10.1021/jm0202122 | null | 4737 | 21 | J Med Chem | null | 12,361,401 | 1 | Potent and long-acting corticotropin releasing factor (CRF) receptor 2 selective peptide competitive antagonists. | 45 | 2,002 |
null | 88,752 | CHEMBL656965 | Anticandida activity- (MIC90 compound) / (MIC90 bifonazole) | F | BAO_0000019 | assay format | COc1ccc([C@H](Cc2ccc([N+](=O)[O-])cc2)n2ccnc2)cc1 | null | CHEMBL1135477 | J Med Chem | 2,002 | CHEMBL1907898 | null | null | 0 | null | 168,992 | = | 1 | 0 | = | Ratio | null | 32 | CHEMBL1780 | Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast) | Lanosterol 14-alpha demethylase | 237561 | null | Ratio | null | null | 32.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | COc1ccc([C@H](Cc2ccc([N+](=O)[O-])cc2)n2ccnc2)cc1 |
RDKit 2D
25 27 0 0 0 0 0 0 0 0999 V2000
11.2808 -10.2323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7058 -9.8370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7058 -9.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1183 -11.0917 0.0000 N 0 0 0 0... | InChI=1S/C18H17N3O3/c1-24-17-8-4-15(5-9-17)18(20-11-10-19-13-20)12-14-2-6-16(7-3-14)21(22)23/h2-11,13,18H,12H2,1H3/t18-/m0/s1 | FMEDYFIQUNILSC-SFHVURJKSA-N | 3.63 | 3 | C18H17N3O3 | 323.35 | 5 | 0 | 24 | 323.35 | -1.14 | 0 | 70.19 | 0.51 | N | 6 | CHEMBL1907898 | CHEMBL1907898 | CHEMBL1907898 | null | null | null | null | Candida albicans | null | null | 5,476 | null | F | Functional | BAO_0000019 | assay format | null | Homologous single protein target assigned | 8 | Anticandida activity- (MIC90 compound) / (MIC90 bifonazole) | CHEMBL1135477 | Homologous protein target assigned | H | null | 1 | CHEMBL1780 | null | null | null | Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast) | Lanosterol 14-alpha demethylase | false | SINGLE PROTEIN | 237,561 | P10613 | Lanosterol 14-alpha demethylase | PROTEIN | 71 | 1 | null | null | null | null | null | null | null | null | null | null | null | The synthesis, anti-Candida activity, and quantitative structure-activity relationship (QSAR) studies of a series of 2,4-dichlorobenzylimidazole derivatives having a phenylpyrrole moiety (related to the antibiotic pyrrolnitrin) in the alpha-position are reported. A number of substituents on the phenyl ring, ranging fro... | Tafi A, Costi R, Botta M, Di Santo R, Corelli F, Massa S, Ciacci A, Manetti F, Artico M. | 10.1021/jm011087h | null | 2720 | 13 | J Med Chem | null | 12,061,875 | 1 | Antifungal agents. 10. New derivatives of 1-[(aryl)[4-aryl-1H-pyrrol-3-yl]methyl]-1H-imidazole, synthesis, anti-candida activity, and quantitative structure-analysis relationship studies. | 45 | 2,002 |
null | 88,753 | CHEMBL752076 | Cytotoxicity activity of compound was evaluated against 60 NCI tumor cell lines at 10e-4 M to 10e-8 M concentration; No cytotoxic activity is exhibited | F | BAO_0000219 | cell-based format | CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O | null | CHEMBL1144915 | J Med Chem | 2,003 | CHEMBL435905 | null | null | 0 | null | 348,381 | = | 1 | 0 | = | Cytotoxicity | null | null | CHEMBL614877 | null | NCI | null | null | Cytotoxicity | null | null | null | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NCCCCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O |
RDKit 2D
66 71 0 0 1 0 0 0 0 0999 V2000
-5.8583 -4.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5375 -5.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7208 -5.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6792 -4.7667 0.0000 C 0 0 0 0... | InChI=1S/C46H56N8O12/c1-26(49-38(59)25-64-41-39(50-27(2)56)46(66-35(23-55)40(41)60)65-24-28-11-5-3-6-12-28)44(62)53-34(42(47)61)18-19-36(57)48-20-10-4-7-15-37(58)51-30-16-17-33-29(21-30)22-54-43(52-33)31-13-8-9-14-32(31)45(54)63/h3,5-6,8-9,11-14,16-17,21,26,34-35,39-41,46,55,60H,4,7,10,15,18-20,22-25H2,1-2H3,(H2,47,61)... | GWQWQCJJTXJODG-FOVZPGENSA-N | 0.79 | 3 | C46H56N8O12 | 913.00 | 13 | 8 | 66 | 913 | -0.02 | 3 | 289.41 | 0.06 | N | 22 | CHEMBL435905 | CHEMBL435905 | CHEMBL435905 | null | null | null | NCI | null | null | null | null | null | F | Functional | BAO_0000219 | cell-based format | CHEMBL3308688 | Target assigned is non-molecular | 1 | Cytotoxicity activity of compound was evaluated against 60 NCI tumor cell lines at 10e-4 M to 10e-8 M concentration; No cytotoxic activity is exhibited | CHEMBL1144915 | Non-molecular target assigned | N | null | 1 | CHEMBL614877 | null | null | null | null | NCI | false | CELL-LINE | null | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | The synthesis of MDP (muramyl dipeptide) or nor-MDP (normuramyl dipeptide) conjugates modified at the peptide part with batracylin (BAT) or batracylin derivatives is described. Batracylin was synthesized by our modified method (Scheme 3). The synthesis of BAT via this modified route now appears to be feasible on a mult... | Dzierzbicka K, Trzonkowski P, Sewerynek P, Myśliwski A. | 10.1021/jm021067v | null | 978 | 6 | J Med Chem | null | 12,620,074 | 1 | Synthesis and cytotoxic activity of conjugates of muramyl and normuramyl dipeptides with batracylin derivatives. | 46 | 2,003 |
null | 88,754 | CHEMBL796592 | Relaxation of phenylephrine precontracted rat isolated aorta rings. | F | BAO_0000218 | organism-based format | CCC(C)(C)/N=C(\NC#N)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | null | CHEMBL1148327 | J Med Chem | 2,004 | CHEMBL295342 | null | 6.05 | 0 | http://www.openphacts.org/units/Nanomolar | 205,223 | = | 1 | 1 | = | IC50 | nM | 900 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | IC50 | uM | UO_0000065 | 0.9 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CCC(C)(C)/N=C(\NC#N)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
RDKit 2D
25 25 0 0 0 0 0 0 0 0999 V2000
4.5875 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0125 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4250 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5875 0.9583 0.0000 N 0 0 0 0... | InChI=1S/C15H16F6N4/c1-4-13(2,3)25-12(23-8-22)24-11-6-9(14(16,17)18)5-10(7-11)15(19,20)21/h5-7H,4H2,1-3H3,(H2,23,24,25) | VKFMBDPKWXRDKB-UHFFFAOYSA-N | 4.75 | 1 | C15H16F6N4 | 366.31 | 2 | 2 | 25 | 366.31 | -1.01 | 0 | 60.21 | 0.27 | N | 3 | CHEMBL295342 | CHEMBL295342 | CHEMBL295342 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | Aorta | F | Functional | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Relaxation of phenylephrine precontracted rat isolated aorta rings. | CHEMBL1148327 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | CHEMBL3638186 | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | Phenylcyanoguanidines substituted with lipophilic electron-withdrawing functional groups, e.g. N-cyano-N'-[3,5-bis-(trifluoromethyl)phenyl]-N' '-(cyclopentyl)guanidine (10) and N-cyano-N'-(3,5-dichlorophenyl)-N' '-(3-methylbutyl)guanidine (12) were synthesized and investigated for their ability to inhibit insulin relea... | Tagmose TM, Schou SC, Mogensen JP, Nielsen FE, Arkhammar PO, Wahl P, Hansen BS, Worsaae A, Boonen HC, Antoine MH, Lebrun P, Hansen JB. | 10.1021/jm031018y | null | 3202 | 12 | J Med Chem | null | 15,163,199 | 1 | Arylcyanoguanidines as activators of Kir6.2/SUR1K ATP channels and inhibitors of insulin release. | 47 | 2,004 |
null | 88,756 | CHEMBL874274 | In vitro efficacy to inhibit glucose stimulated insulin release in beta-TC6 cells from rat islets; No data | F | BAO_0000219 | cell-based format | CCC(C)(C)/N=C(\NC#N)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | null | CHEMBL1148327 | J Med Chem | 2,004 | CHEMBL295342 | null | null | 0 | null | 205,223 | = | 1 | 0 | = | Efficacy | null | null | CHEMBL614357 | Mus musculus | Beta-TC6 | 10090 | null | Efficacy | % | null | null | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CCC(C)(C)/N=C(\NC#N)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
RDKit 2D
25 25 0 0 0 0 0 0 0 0999 V2000
4.5875 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0125 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4250 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5875 0.9583 0.0000 N 0 0 0 0... | InChI=1S/C15H16F6N4/c1-4-13(2,3)25-12(23-8-22)24-11-6-9(14(16,17)18)5-10(7-11)15(19,20)21/h5-7H,4H2,1-3H3,(H2,23,24,25) | VKFMBDPKWXRDKB-UHFFFAOYSA-N | 4.75 | 1 | C15H16F6N4 | 366.31 | 2 | 2 | 25 | 366.31 | -1.01 | 0 | 60.21 | 0.27 | N | 3 | CHEMBL295342 | CHEMBL295342 | CHEMBL295342 | null | null | null | Beta-TC6 | Rattus norvegicus | null | null | 10,116 | null | F | Functional | BAO_0000219 | cell-based format | CHEMBL3308358 | Target assigned is non-molecular | 1 | In vitro efficacy to inhibit glucose stimulated insulin release in beta-TC6 cells from rat islets; No data | CHEMBL1148327 | Non-molecular target assigned | N | null | 1 | CHEMBL614357 | null | null | null | Mus musculus | Beta-TC6 | false | CELL-LINE | 10,090 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | Phenylcyanoguanidines substituted with lipophilic electron-withdrawing functional groups, e.g. N-cyano-N'-[3,5-bis-(trifluoromethyl)phenyl]-N' '-(cyclopentyl)guanidine (10) and N-cyano-N'-(3,5-dichlorophenyl)-N' '-(3-methylbutyl)guanidine (12) were synthesized and investigated for their ability to inhibit insulin relea... | Tagmose TM, Schou SC, Mogensen JP, Nielsen FE, Arkhammar PO, Wahl P, Hansen BS, Worsaae A, Boonen HC, Antoine MH, Lebrun P, Hansen JB. | 10.1021/jm031018y | null | 3202 | 12 | J Med Chem | null | 15,163,199 | 1 | Arylcyanoguanidines as activators of Kir6.2/SUR1K ATP channels and inhibitors of insulin release. | 47 | 2,004 |
null | 88,758 | CHEMBL796592 | Relaxation of phenylephrine precontracted rat isolated aorta rings. | F | BAO_0000218 | organism-based format | N#CN/C(=N\C1CCCC1)Nc1cc(Cl)cc(Cl)c1 | null | CHEMBL1148327 | J Med Chem | 2,004 | CHEMBL324456 | null | 4.12 | 0 | http://www.openphacts.org/units/Nanomolar | 205,212 | = | 1 | 1 | = | IC50 | nM | 75,000 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | IC50 | uM | UO_0000065 | 75.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | N#CN/C(=N\C1CCCC1)Nc1cc(Cl)cc(Cl)c1 |
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
4.7042 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7042 0.8583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4250 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1375 0.0250 0.0000 N 0 0 0 0... | InChI=1S/C13H14Cl2N4/c14-9-5-10(15)7-12(6-9)19-13(17-8-16)18-11-3-1-2-4-11/h5-7,11H,1-4H2,(H2,17,18,19) | ADPHUEUOZLWSDR-UHFFFAOYSA-N | 3.77 | 1 | C13H14Cl2N4 | 297.19 | 2 | 2 | 19 | 297.19 | -1.12 | 0 | 60.21 | 0.38 | N | 2 | CHEMBL324456 | CHEMBL324456 | CHEMBL324456 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | Aorta | F | Functional | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Relaxation of phenylephrine precontracted rat isolated aorta rings. | CHEMBL1148327 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | CHEMBL3638186 | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | Phenylcyanoguanidines substituted with lipophilic electron-withdrawing functional groups, e.g. N-cyano-N'-[3,5-bis-(trifluoromethyl)phenyl]-N' '-(cyclopentyl)guanidine (10) and N-cyano-N'-(3,5-dichlorophenyl)-N' '-(3-methylbutyl)guanidine (12) were synthesized and investigated for their ability to inhibit insulin relea... | Tagmose TM, Schou SC, Mogensen JP, Nielsen FE, Arkhammar PO, Wahl P, Hansen BS, Worsaae A, Boonen HC, Antoine MH, Lebrun P, Hansen JB. | 10.1021/jm031018y | null | 3202 | 12 | J Med Chem | null | 15,163,199 | 1 | Arylcyanoguanidines as activators of Kir6.2/SUR1K ATP channels and inhibitors of insulin release. | 47 | 2,004 |
null | 88,759 | CHEMBL650716 | In vitro ability to inhibit glucose stimulated insulin release in beta-TC6 cells from rat islets | F | BAO_0000219 | cell-based format | N#CN/C(=N\C1CCCC1)Nc1cc(Cl)cc(Cl)c1 | null | CHEMBL1148327 | J Med Chem | 2,004 | CHEMBL324456 | null | 4.54 | 0 | http://www.openphacts.org/units/Nanomolar | 205,212 | = | 1 | 1 | = | IC50 | nM | 28,700 | CHEMBL614357 | Mus musculus | Beta-TC6 | 10090 | null | IC50 | uM | UO_0000065 | 28.7 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | N#CN/C(=N\C1CCCC1)Nc1cc(Cl)cc(Cl)c1 |
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
4.7042 1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7042 0.8583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4250 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1375 0.0250 0.0000 N 0 0 0 0... | InChI=1S/C13H14Cl2N4/c14-9-5-10(15)7-12(6-9)19-13(17-8-16)18-11-3-1-2-4-11/h5-7,11H,1-4H2,(H2,17,18,19) | ADPHUEUOZLWSDR-UHFFFAOYSA-N | 3.77 | 1 | C13H14Cl2N4 | 297.19 | 2 | 2 | 19 | 297.19 | -1.12 | 0 | 60.21 | 0.38 | N | 2 | CHEMBL324456 | CHEMBL324456 | CHEMBL324456 | null | null | null | Beta-TC6 | Rattus norvegicus | null | null | 10,116 | null | F | Functional | BAO_0000219 | cell-based format | CHEMBL3308358 | Target assigned is non-molecular | 1 | In vitro ability to inhibit glucose stimulated insulin release in beta-TC6 cells from rat islets | CHEMBL1148327 | Non-molecular target assigned | N | null | 1 | CHEMBL614357 | null | null | null | Mus musculus | Beta-TC6 | false | CELL-LINE | 10,090 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | Phenylcyanoguanidines substituted with lipophilic electron-withdrawing functional groups, e.g. N-cyano-N'-[3,5-bis-(trifluoromethyl)phenyl]-N' '-(cyclopentyl)guanidine (10) and N-cyano-N'-(3,5-dichlorophenyl)-N' '-(3-methylbutyl)guanidine (12) were synthesized and investigated for their ability to inhibit insulin relea... | Tagmose TM, Schou SC, Mogensen JP, Nielsen FE, Arkhammar PO, Wahl P, Hansen BS, Worsaae A, Boonen HC, Antoine MH, Lebrun P, Hansen JB. | 10.1021/jm031018y | null | 3202 | 12 | J Med Chem | null | 15,163,199 | 1 | Arylcyanoguanidines as activators of Kir6.2/SUR1K ATP channels and inhibitors of insulin release. | 47 | 2,004 |
null | 92,378 | CHEMBL632589 | Tested in vivo for the biodistribution in rat kidney after 3 hours following an intravenous dose of 100 microCi of drug in 10%ethanol saline | A | BAO_0000218 | organism-based format | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C | null | CHEMBL1126705 | J Med Chem | 1,993 | CHEMBL1627374 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 69,271 | = | 1 | 0 | = | Injected | % | 0.376 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | Injected | % | UO_0000187 | 0.376 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C |
RDKit 2D
26 29 0 0 1 0 0 0 0 0999 V2000
9.8018 -5.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8028 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5900 -4.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0898 -6.3098 0.0000 C 0 0 0 0... | InChI=1S/C20H23FO2/c1-3-20(23)18(21)11-17-16-6-4-12-10-13(22)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,22-23H,4,6,8-9,11H2,2H3/t15-,16-,17+,18+,19+,20+/m1/s1 | IFDRGXJMFGLUCN-MILMJNAHSA-N | 3.56 | 1 | C20H23FO2 | 314.40 | 2 | 2 | 23 | 314.4 | 1.60 | 0 | 40.46 | 0.72 | N | 0 | CHEMBL1627374 | CHEMBL1627374 | CHEMBL1627374 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | Kidney | A | ADME | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Tested in vivo for the biodistribution in rat kidney after 3 hours following an intravenous dose of 100 microCi of drug in 10%ethanol saline | CHEMBL1126705 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | CHEMBL3638241 | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | In order to understand the structural features that might lead to an estrogen receptor (ER) based breast tumor imaging agent with improved uptake characteristics, we have synthesized several new analogs of 16 beta-fluoroestradiol (beta FES) and studied their tissue distribution in immature rats. The compounds we prepar... | VanBrocklin HF, Carlson KE, Katzenellenbogen JA, Welch MJ. | 10.1021/jm00063a012 | null | 1619 | 11 | J Med Chem | null | 7,684,451 | 1 | 16 beta-([18F]fluoro)estrogens: systematic investigation of a new series of fluorine-18-labeled estrogens as potential imaging agents for estrogen-receptor-positive breast tumors. | 36 | 1,993 |
null | 92,379 | CHEMBL630497 | Tested in vivo for the biodistribution in rat muscle at 1 hour after intravenous dose of 100 microCi of drug in 10%ethanol saline | A | BAO_0000218 | organism-based format | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C | null | CHEMBL1126705 | J Med Chem | 1,993 | CHEMBL1627374 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 69,271 | = | 1 | 0 | = | Injected | % | 0.307 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | Injected | % | UO_0000187 | 0.307 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C |
RDKit 2D
26 29 0 0 1 0 0 0 0 0999 V2000
9.8018 -5.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8028 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5900 -4.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0898 -6.3098 0.0000 C 0 0 0 0... | InChI=1S/C20H23FO2/c1-3-20(23)18(21)11-17-16-6-4-12-10-13(22)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,22-23H,4,6,8-9,11H2,2H3/t15-,16-,17+,18+,19+,20+/m1/s1 | IFDRGXJMFGLUCN-MILMJNAHSA-N | 3.56 | 1 | C20H23FO2 | 314.40 | 2 | 2 | 23 | 314.4 | 1.60 | 0 | 40.46 | 0.72 | N | 0 | CHEMBL1627374 | CHEMBL1627374 | CHEMBL1627374 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | Muscle tissue | A | ADME | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Tested in vivo for the biodistribution in rat muscle at 1 hour after intravenous dose of 100 microCi of drug in 10%ethanol saline | CHEMBL1126705 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | CHEMBL3638254 | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | In order to understand the structural features that might lead to an estrogen receptor (ER) based breast tumor imaging agent with improved uptake characteristics, we have synthesized several new analogs of 16 beta-fluoroestradiol (beta FES) and studied their tissue distribution in immature rats. The compounds we prepar... | VanBrocklin HF, Carlson KE, Katzenellenbogen JA, Welch MJ. | 10.1021/jm00063a012 | null | 1619 | 11 | J Med Chem | null | 7,684,451 | 1 | 16 beta-([18F]fluoro)estrogens: systematic investigation of a new series of fluorine-18-labeled estrogens as potential imaging agents for estrogen-receptor-positive breast tumors. | 36 | 1,993 |
null | 92,380 | CHEMBL630498 | Tested in vivo for the biodistribution in rat muscle at 1 hour after intravenous dose of 100 microCi of the drug and 15 ug of estradiol | A | BAO_0000218 | organism-based format | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C | null | CHEMBL1126705 | J Med Chem | 1,993 | CHEMBL1627374 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 69,271 | = | 1 | 0 | = | Injected | % | 0.22 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | Injected | % | UO_0000187 | 0.22 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C |
RDKit 2D
26 29 0 0 1 0 0 0 0 0999 V2000
9.8018 -5.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8028 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5900 -4.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0898 -6.3098 0.0000 C 0 0 0 0... | InChI=1S/C20H23FO2/c1-3-20(23)18(21)11-17-16-6-4-12-10-13(22)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,22-23H,4,6,8-9,11H2,2H3/t15-,16-,17+,18+,19+,20+/m1/s1 | IFDRGXJMFGLUCN-MILMJNAHSA-N | 3.56 | 1 | C20H23FO2 | 314.40 | 2 | 2 | 23 | 314.4 | 1.60 | 0 | 40.46 | 0.72 | N | 0 | CHEMBL1627374 | CHEMBL1627374 | CHEMBL1627374 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | Muscle tissue | A | ADME | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Tested in vivo for the biodistribution in rat muscle at 1 hour after intravenous dose of 100 microCi of the drug and 15 ug of estradiol | CHEMBL1126705 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | CHEMBL3638254 | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | In order to understand the structural features that might lead to an estrogen receptor (ER) based breast tumor imaging agent with improved uptake characteristics, we have synthesized several new analogs of 16 beta-fluoroestradiol (beta FES) and studied their tissue distribution in immature rats. The compounds we prepar... | VanBrocklin HF, Carlson KE, Katzenellenbogen JA, Welch MJ. | 10.1021/jm00063a012 | null | 1619 | 11 | J Med Chem | null | 7,684,451 | 1 | 16 beta-([18F]fluoro)estrogens: systematic investigation of a new series of fluorine-18-labeled estrogens as potential imaging agents for estrogen-receptor-positive breast tumors. | 36 | 1,993 |
null | 92,381 | CHEMBL634667 | Tested in vivo for the biodistribution in rat muscle after 3 hours following an intravenous dose of 100 microCi of drug in 10%ethanol saline | A | BAO_0000218 | organism-based format | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C | null | CHEMBL1126705 | J Med Chem | 1,993 | CHEMBL1627374 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 69,271 | = | 1 | 0 | = | Injected | % | 0.133 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | Injected | % | UO_0000187 | 0.133 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C |
RDKit 2D
26 29 0 0 1 0 0 0 0 0999 V2000
9.8018 -5.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8028 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5900 -4.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0898 -6.3098 0.0000 C 0 0 0 0... | InChI=1S/C20H23FO2/c1-3-20(23)18(21)11-17-16-6-4-12-10-13(22)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,22-23H,4,6,8-9,11H2,2H3/t15-,16-,17+,18+,19+,20+/m1/s1 | IFDRGXJMFGLUCN-MILMJNAHSA-N | 3.56 | 1 | C20H23FO2 | 314.40 | 2 | 2 | 23 | 314.4 | 1.60 | 0 | 40.46 | 0.72 | N | 0 | CHEMBL1627374 | CHEMBL1627374 | CHEMBL1627374 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | Muscle tissue | A | ADME | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Tested in vivo for the biodistribution in rat muscle after 3 hours following an intravenous dose of 100 microCi of drug in 10%ethanol saline | CHEMBL1126705 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | CHEMBL3638254 | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | In order to understand the structural features that might lead to an estrogen receptor (ER) based breast tumor imaging agent with improved uptake characteristics, we have synthesized several new analogs of 16 beta-fluoroestradiol (beta FES) and studied their tissue distribution in immature rats. The compounds we prepar... | VanBrocklin HF, Carlson KE, Katzenellenbogen JA, Welch MJ. | 10.1021/jm00063a012 | null | 1619 | 11 | J Med Chem | null | 7,684,451 | 1 | 16 beta-([18F]fluoro)estrogens: systematic investigation of a new series of fluorine-18-labeled estrogens as potential imaging agents for estrogen-receptor-positive breast tumors. | 36 | 1,993 |
null | 92,382 | CHEMBL629943 | Tested in vivo for the biodistribution in rat fat at 1 hour after intravenous dose of 100 microCi of drug in 10%ethanol saline | A | BAO_0000218 | organism-based format | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C | null | CHEMBL1126705 | J Med Chem | 1,993 | CHEMBL1627374 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 69,271 | = | 1 | 0 | = | Injected | % | 0.337 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | Injected | % | UO_0000187 | 0.337 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C |
RDKit 2D
26 29 0 0 1 0 0 0 0 0999 V2000
9.8018 -5.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8028 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5900 -4.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0898 -6.3098 0.0000 C 0 0 0 0... | InChI=1S/C20H23FO2/c1-3-20(23)18(21)11-17-16-6-4-12-10-13(22)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,22-23H,4,6,8-9,11H2,2H3/t15-,16-,17+,18+,19+,20+/m1/s1 | IFDRGXJMFGLUCN-MILMJNAHSA-N | 3.56 | 1 | C20H23FO2 | 314.40 | 2 | 2 | 23 | 314.4 | 1.60 | 0 | 40.46 | 0.72 | N | 0 | CHEMBL1627374 | CHEMBL1627374 | CHEMBL1627374 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | Adipose tissue | A | ADME | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Tested in vivo for the biodistribution in rat fat at 1 hour after intravenous dose of 100 microCi of drug in 10%ethanol saline | CHEMBL1126705 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | CHEMBL3638200 | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | In order to understand the structural features that might lead to an estrogen receptor (ER) based breast tumor imaging agent with improved uptake characteristics, we have synthesized several new analogs of 16 beta-fluoroestradiol (beta FES) and studied their tissue distribution in immature rats. The compounds we prepar... | VanBrocklin HF, Carlson KE, Katzenellenbogen JA, Welch MJ. | 10.1021/jm00063a012 | null | 1619 | 11 | J Med Chem | null | 7,684,451 | 1 | 16 beta-([18F]fluoro)estrogens: systematic investigation of a new series of fluorine-18-labeled estrogens as potential imaging agents for estrogen-receptor-positive breast tumors. | 36 | 1,993 |
null | 92,383 | CHEMBL630627 | Tested in vivo for the biodistribution in rat fat at 1 hour after intravenous dose of 100 microCi of the drug and 15 ug of estradiol | A | BAO_0000218 | organism-based format | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C | null | CHEMBL1126705 | J Med Chem | 1,993 | CHEMBL1627374 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 69,271 | = | 1 | 0 | = | Injected | % | 0.206 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | Injected | % | UO_0000187 | 0.206 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C |
RDKit 2D
26 29 0 0 1 0 0 0 0 0999 V2000
9.8018 -5.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8028 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5900 -4.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0898 -6.3098 0.0000 C 0 0 0 0... | InChI=1S/C20H23FO2/c1-3-20(23)18(21)11-17-16-6-4-12-10-13(22)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,22-23H,4,6,8-9,11H2,2H3/t15-,16-,17+,18+,19+,20+/m1/s1 | IFDRGXJMFGLUCN-MILMJNAHSA-N | 3.56 | 1 | C20H23FO2 | 314.40 | 2 | 2 | 23 | 314.4 | 1.60 | 0 | 40.46 | 0.72 | N | 0 | CHEMBL1627374 | CHEMBL1627374 | CHEMBL1627374 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | Adipose tissue | A | ADME | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Tested in vivo for the biodistribution in rat fat at 1 hour after intravenous dose of 100 microCi of the drug and 15 ug of estradiol | CHEMBL1126705 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | CHEMBL3638200 | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | In order to understand the structural features that might lead to an estrogen receptor (ER) based breast tumor imaging agent with improved uptake characteristics, we have synthesized several new analogs of 16 beta-fluoroestradiol (beta FES) and studied their tissue distribution in immature rats. The compounds we prepar... | VanBrocklin HF, Carlson KE, Katzenellenbogen JA, Welch MJ. | 10.1021/jm00063a012 | null | 1619 | 11 | J Med Chem | null | 7,684,451 | 1 | 16 beta-([18F]fluoro)estrogens: systematic investigation of a new series of fluorine-18-labeled estrogens as potential imaging agents for estrogen-receptor-positive breast tumors. | 36 | 1,993 |
null | 92,384 | CHEMBL629939 | Tested in vivo for the biodistribution in rat fat after 3 hours following an intravenous dose of 100 microCi of drug in 10%ethanol saline | A | BAO_0000218 | organism-based format | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C | null | CHEMBL1126705 | J Med Chem | 1,993 | CHEMBL1627374 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 69,271 | = | 1 | 0 | = | Injected | % | 0.122 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | Injected | % | UO_0000187 | 0.122 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C |
RDKit 2D
26 29 0 0 1 0 0 0 0 0999 V2000
9.8018 -5.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8028 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5900 -4.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0898 -6.3098 0.0000 C 0 0 0 0... | InChI=1S/C20H23FO2/c1-3-20(23)18(21)11-17-16-6-4-12-10-13(22)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,22-23H,4,6,8-9,11H2,2H3/t15-,16-,17+,18+,19+,20+/m1/s1 | IFDRGXJMFGLUCN-MILMJNAHSA-N | 3.56 | 1 | C20H23FO2 | 314.40 | 2 | 2 | 23 | 314.4 | 1.60 | 0 | 40.46 | 0.72 | N | 0 | CHEMBL1627374 | CHEMBL1627374 | CHEMBL1627374 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | Adipose tissue | A | ADME | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Tested in vivo for the biodistribution in rat fat after 3 hours following an intravenous dose of 100 microCi of drug in 10%ethanol saline | CHEMBL1126705 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | CHEMBL3638200 | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | In order to understand the structural features that might lead to an estrogen receptor (ER) based breast tumor imaging agent with improved uptake characteristics, we have synthesized several new analogs of 16 beta-fluoroestradiol (beta FES) and studied their tissue distribution in immature rats. The compounds we prepar... | VanBrocklin HF, Carlson KE, Katzenellenbogen JA, Welch MJ. | 10.1021/jm00063a012 | null | 1619 | 11 | J Med Chem | null | 7,684,451 | 1 | 16 beta-([18F]fluoro)estrogens: systematic investigation of a new series of fluorine-18-labeled estrogens as potential imaging agents for estrogen-receptor-positive breast tumors. | 36 | 1,993 |
null | 92,385 | CHEMBL629932 | Tested in vivo for the biodistribution in rat bone at 1 hour after intravenous dose of 100 microCi of drug in 10%ethanol saline | A | BAO_0000218 | organism-based format | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C | null | CHEMBL1126705 | J Med Chem | 1,993 | CHEMBL1627374 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 69,271 | = | 1 | 0 | = | Injected | % | 0.608 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | Injected | % | UO_0000187 | 0.608 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C |
RDKit 2D
26 29 0 0 1 0 0 0 0 0999 V2000
9.8018 -5.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8028 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5900 -4.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0898 -6.3098 0.0000 C 0 0 0 0... | InChI=1S/C20H23FO2/c1-3-20(23)18(21)11-17-16-6-4-12-10-13(22)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,22-23H,4,6,8-9,11H2,2H3/t15-,16-,17+,18+,19+,20+/m1/s1 | IFDRGXJMFGLUCN-MILMJNAHSA-N | 3.56 | 1 | C20H23FO2 | 314.40 | 2 | 2 | 23 | 314.4 | 1.60 | 0 | 40.46 | 0.72 | N | 0 | CHEMBL1627374 | CHEMBL1627374 | CHEMBL1627374 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | Bone element | A | ADME | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Tested in vivo for the biodistribution in rat bone at 1 hour after intravenous dose of 100 microCi of drug in 10%ethanol saline | CHEMBL1126705 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | CHEMBL3638214 | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | In order to understand the structural features that might lead to an estrogen receptor (ER) based breast tumor imaging agent with improved uptake characteristics, we have synthesized several new analogs of 16 beta-fluoroestradiol (beta FES) and studied their tissue distribution in immature rats. The compounds we prepar... | VanBrocklin HF, Carlson KE, Katzenellenbogen JA, Welch MJ. | 10.1021/jm00063a012 | null | 1619 | 11 | J Med Chem | null | 7,684,451 | 1 | 16 beta-([18F]fluoro)estrogens: systematic investigation of a new series of fluorine-18-labeled estrogens as potential imaging agents for estrogen-receptor-positive breast tumors. | 36 | 1,993 |
null | 92,386 | CHEMBL629933 | Tested in vivo for the biodistribution in rat bone at 1 hour after intravenous dose of 100 microCi of the drug and 15 ug of estradiol | A | BAO_0000218 | organism-based format | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C | null | CHEMBL1126705 | J Med Chem | 1,993 | CHEMBL1627374 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 69,271 | = | 1 | 0 | = | Injected | % | 0.635 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | Injected | % | UO_0000187 | 0.635 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C |
RDKit 2D
26 29 0 0 1 0 0 0 0 0999 V2000
9.8018 -5.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8028 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5900 -4.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0898 -6.3098 0.0000 C 0 0 0 0... | InChI=1S/C20H23FO2/c1-3-20(23)18(21)11-17-16-6-4-12-10-13(22)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,22-23H,4,6,8-9,11H2,2H3/t15-,16-,17+,18+,19+,20+/m1/s1 | IFDRGXJMFGLUCN-MILMJNAHSA-N | 3.56 | 1 | C20H23FO2 | 314.40 | 2 | 2 | 23 | 314.4 | 1.60 | 0 | 40.46 | 0.72 | N | 0 | CHEMBL1627374 | CHEMBL1627374 | CHEMBL1627374 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | Bone element | A | ADME | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Tested in vivo for the biodistribution in rat bone at 1 hour after intravenous dose of 100 microCi of the drug and 15 ug of estradiol | CHEMBL1126705 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | CHEMBL3638214 | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | In order to understand the structural features that might lead to an estrogen receptor (ER) based breast tumor imaging agent with improved uptake characteristics, we have synthesized several new analogs of 16 beta-fluoroestradiol (beta FES) and studied their tissue distribution in immature rats. The compounds we prepar... | VanBrocklin HF, Carlson KE, Katzenellenbogen JA, Welch MJ. | 10.1021/jm00063a012 | null | 1619 | 11 | J Med Chem | null | 7,684,451 | 1 | 16 beta-([18F]fluoro)estrogens: systematic investigation of a new series of fluorine-18-labeled estrogens as potential imaging agents for estrogen-receptor-positive breast tumors. | 36 | 1,993 |
null | 92,387 | CHEMBL631355 | Tested in vivo for the biodistribution in rat bone after 3 hours following an intravenous dose of 100 microCi of drug in 10%ethanol saline | A | BAO_0000218 | organism-based format | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C | null | CHEMBL1126705 | J Med Chem | 1,993 | CHEMBL1627374 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 69,271 | = | 1 | 0 | = | Injected | % | 0.557 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | Injected | % | UO_0000187 | 0.557 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C |
RDKit 2D
26 29 0 0 1 0 0 0 0 0999 V2000
9.8018 -5.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8028 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5900 -4.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0898 -6.3098 0.0000 C 0 0 0 0... | InChI=1S/C20H23FO2/c1-3-20(23)18(21)11-17-16-6-4-12-10-13(22)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,22-23H,4,6,8-9,11H2,2H3/t15-,16-,17+,18+,19+,20+/m1/s1 | IFDRGXJMFGLUCN-MILMJNAHSA-N | 3.56 | 1 | C20H23FO2 | 314.40 | 2 | 2 | 23 | 314.4 | 1.60 | 0 | 40.46 | 0.72 | N | 0 | CHEMBL1627374 | CHEMBL1627374 | CHEMBL1627374 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | Bone element | A | ADME | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Tested in vivo for the biodistribution in rat bone after 3 hours following an intravenous dose of 100 microCi of drug in 10%ethanol saline | CHEMBL1126705 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | CHEMBL3638214 | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | In order to understand the structural features that might lead to an estrogen receptor (ER) based breast tumor imaging agent with improved uptake characteristics, we have synthesized several new analogs of 16 beta-fluoroestradiol (beta FES) and studied their tissue distribution in immature rats. The compounds we prepar... | VanBrocklin HF, Carlson KE, Katzenellenbogen JA, Welch MJ. | 10.1021/jm00063a012 | null | 1619 | 11 | J Med Chem | null | 7,684,451 | 1 | 16 beta-([18F]fluoro)estrogens: systematic investigation of a new series of fluorine-18-labeled estrogens as potential imaging agents for estrogen-receptor-positive breast tumors. | 36 | 1,993 |
null | 92,388 | CHEMBL631032 | Tested in vivo for the biodistribution in rat uterus at 1 hour after intravenous dose of 100 microCi of drug in 10%ethanol saline | A | BAO_0000218 | organism-based format | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C | null | CHEMBL1126705 | J Med Chem | 1,993 | CHEMBL1627374 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 69,271 | = | 1 | 0 | = | Injected | % | 7.466 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | Injected | % | UO_0000187 | 7.466 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C |
RDKit 2D
26 29 0 0 1 0 0 0 0 0999 V2000
9.8018 -5.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8028 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5900 -4.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0898 -6.3098 0.0000 C 0 0 0 0... | InChI=1S/C20H23FO2/c1-3-20(23)18(21)11-17-16-6-4-12-10-13(22)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,22-23H,4,6,8-9,11H2,2H3/t15-,16-,17+,18+,19+,20+/m1/s1 | IFDRGXJMFGLUCN-MILMJNAHSA-N | 3.56 | 1 | C20H23FO2 | 314.40 | 2 | 2 | 23 | 314.4 | 1.60 | 0 | 40.46 | 0.72 | N | 0 | CHEMBL1627374 | CHEMBL1627374 | CHEMBL1627374 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | Uterus | A | ADME | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Tested in vivo for the biodistribution in rat uterus at 1 hour after intravenous dose of 100 microCi of drug in 10%ethanol saline | CHEMBL1126705 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | CHEMBL3638197 | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | In order to understand the structural features that might lead to an estrogen receptor (ER) based breast tumor imaging agent with improved uptake characteristics, we have synthesized several new analogs of 16 beta-fluoroestradiol (beta FES) and studied their tissue distribution in immature rats. The compounds we prepar... | VanBrocklin HF, Carlson KE, Katzenellenbogen JA, Welch MJ. | 10.1021/jm00063a012 | null | 1619 | 11 | J Med Chem | null | 7,684,451 | 1 | 16 beta-([18F]fluoro)estrogens: systematic investigation of a new series of fluorine-18-labeled estrogens as potential imaging agents for estrogen-receptor-positive breast tumors. | 36 | 1,993 |
null | 92,389 | CHEMBL631033 | Tested in vivo for the biodistribution in rat uterus at 1 hour after intravenous dose of 100 microCi of the drug and 15 micro g of estradiol | A | BAO_0000218 | organism-based format | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C | null | CHEMBL1126705 | J Med Chem | 1,993 | CHEMBL1627374 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 69,271 | = | 1 | 0 | = | Injected | % | 0.533 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | Injected | % | UO_0000187 | 0.533 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C |
RDKit 2D
26 29 0 0 1 0 0 0 0 0999 V2000
9.8018 -5.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8028 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5900 -4.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0898 -6.3098 0.0000 C 0 0 0 0... | InChI=1S/C20H23FO2/c1-3-20(23)18(21)11-17-16-6-4-12-10-13(22)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,22-23H,4,6,8-9,11H2,2H3/t15-,16-,17+,18+,19+,20+/m1/s1 | IFDRGXJMFGLUCN-MILMJNAHSA-N | 3.56 | 1 | C20H23FO2 | 314.40 | 2 | 2 | 23 | 314.4 | 1.60 | 0 | 40.46 | 0.72 | N | 0 | CHEMBL1627374 | CHEMBL1627374 | CHEMBL1627374 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | Uterus | A | ADME | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Tested in vivo for the biodistribution in rat uterus at 1 hour after intravenous dose of 100 microCi of the drug and 15 micro g of estradiol | CHEMBL1126705 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | CHEMBL3638197 | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | In order to understand the structural features that might lead to an estrogen receptor (ER) based breast tumor imaging agent with improved uptake characteristics, we have synthesized several new analogs of 16 beta-fluoroestradiol (beta FES) and studied their tissue distribution in immature rats. The compounds we prepar... | VanBrocklin HF, Carlson KE, Katzenellenbogen JA, Welch MJ. | 10.1021/jm00063a012 | null | 1619 | 11 | J Med Chem | null | 7,684,451 | 1 | 16 beta-([18F]fluoro)estrogens: systematic investigation of a new series of fluorine-18-labeled estrogens as potential imaging agents for estrogen-receptor-positive breast tumors. | 36 | 1,993 |
null | 92,390 | CHEMBL631028 | Tested in vivo for the biodistribution in rat uterus after 3 hours following an intravenous dose of 100 microCi of drug in 10%ethanol saline | A | BAO_0000218 | organism-based format | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C | null | CHEMBL1126705 | J Med Chem | 1,993 | CHEMBL1627374 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 69,271 | = | 1 | 0 | = | Injected | % | 4.31 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | Injected | % | UO_0000187 | 4.31 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C |
RDKit 2D
26 29 0 0 1 0 0 0 0 0999 V2000
9.8018 -5.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8028 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5900 -4.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0898 -6.3098 0.0000 C 0 0 0 0... | InChI=1S/C20H23FO2/c1-3-20(23)18(21)11-17-16-6-4-12-10-13(22)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,22-23H,4,6,8-9,11H2,2H3/t15-,16-,17+,18+,19+,20+/m1/s1 | IFDRGXJMFGLUCN-MILMJNAHSA-N | 3.56 | 1 | C20H23FO2 | 314.40 | 2 | 2 | 23 | 314.4 | 1.60 | 0 | 40.46 | 0.72 | N | 0 | CHEMBL1627374 | CHEMBL1627374 | CHEMBL1627374 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | Uterus | A | ADME | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Tested in vivo for the biodistribution in rat uterus after 3 hours following an intravenous dose of 100 microCi of drug in 10%ethanol saline | CHEMBL1126705 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | CHEMBL3638197 | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | In order to understand the structural features that might lead to an estrogen receptor (ER) based breast tumor imaging agent with improved uptake characteristics, we have synthesized several new analogs of 16 beta-fluoroestradiol (beta FES) and studied their tissue distribution in immature rats. The compounds we prepar... | VanBrocklin HF, Carlson KE, Katzenellenbogen JA, Welch MJ. | 10.1021/jm00063a012 | null | 1619 | 11 | J Med Chem | null | 7,684,451 | 1 | 16 beta-([18F]fluoro)estrogens: systematic investigation of a new series of fluorine-18-labeled estrogens as potential imaging agents for estrogen-receptor-positive breast tumors. | 36 | 1,993 |
null | 92,391 | CHEMBL630176 | Tested in vivo for the biodistribution in rat ovaries at 1 hour after intravenous dose of 100 microCi of drug in 10%ethanol saline | A | BAO_0000218 | organism-based format | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C | null | CHEMBL1126705 | J Med Chem | 1,993 | CHEMBL1627374 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 69,271 | = | 1 | 0 | = | Injected | % | 2.159 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | Injected | % | UO_0000187 | 2.159 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C |
RDKit 2D
26 29 0 0 1 0 0 0 0 0999 V2000
9.8018 -5.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8028 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5900 -4.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0898 -6.3098 0.0000 C 0 0 0 0... | InChI=1S/C20H23FO2/c1-3-20(23)18(21)11-17-16-6-4-12-10-13(22)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,22-23H,4,6,8-9,11H2,2H3/t15-,16-,17+,18+,19+,20+/m1/s1 | IFDRGXJMFGLUCN-MILMJNAHSA-N | 3.56 | 1 | C20H23FO2 | 314.40 | 2 | 2 | 23 | 314.4 | 1.60 | 0 | 40.46 | 0.72 | N | 0 | CHEMBL1627374 | CHEMBL1627374 | CHEMBL1627374 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | Female gonad | A | ADME | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Tested in vivo for the biodistribution in rat ovaries at 1 hour after intravenous dose of 100 microCi of drug in 10%ethanol saline | CHEMBL1126705 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | CHEMBL3638196 | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | In order to understand the structural features that might lead to an estrogen receptor (ER) based breast tumor imaging agent with improved uptake characteristics, we have synthesized several new analogs of 16 beta-fluoroestradiol (beta FES) and studied their tissue distribution in immature rats. The compounds we prepar... | VanBrocklin HF, Carlson KE, Katzenellenbogen JA, Welch MJ. | 10.1021/jm00063a012 | null | 1619 | 11 | J Med Chem | null | 7,684,451 | 1 | 16 beta-([18F]fluoro)estrogens: systematic investigation of a new series of fluorine-18-labeled estrogens as potential imaging agents for estrogen-receptor-positive breast tumors. | 36 | 1,993 |
null | 92,392 | CHEMBL630177 | Tested in vivo for the biodistribution in rat ovaries at 1 hour after intravenous dose of 100 microCi of the drug and 15 ug of estradiol | A | BAO_0000218 | organism-based format | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C | null | CHEMBL1126705 | J Med Chem | 1,993 | CHEMBL1627374 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 69,271 | = | 1 | 0 | = | Injected | % | 0.863 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | Injected | % | UO_0000187 | 0.863 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C |
RDKit 2D
26 29 0 0 1 0 0 0 0 0999 V2000
9.8018 -5.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8028 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5900 -4.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0898 -6.3098 0.0000 C 0 0 0 0... | InChI=1S/C20H23FO2/c1-3-20(23)18(21)11-17-16-6-4-12-10-13(22)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,22-23H,4,6,8-9,11H2,2H3/t15-,16-,17+,18+,19+,20+/m1/s1 | IFDRGXJMFGLUCN-MILMJNAHSA-N | 3.56 | 1 | C20H23FO2 | 314.40 | 2 | 2 | 23 | 314.4 | 1.60 | 0 | 40.46 | 0.72 | N | 0 | CHEMBL1627374 | CHEMBL1627374 | CHEMBL1627374 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | Female gonad | A | ADME | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Tested in vivo for the biodistribution in rat ovaries at 1 hour after intravenous dose of 100 microCi of the drug and 15 ug of estradiol | CHEMBL1126705 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | CHEMBL3638196 | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | In order to understand the structural features that might lead to an estrogen receptor (ER) based breast tumor imaging agent with improved uptake characteristics, we have synthesized several new analogs of 16 beta-fluoroestradiol (beta FES) and studied their tissue distribution in immature rats. The compounds we prepar... | VanBrocklin HF, Carlson KE, Katzenellenbogen JA, Welch MJ. | 10.1021/jm00063a012 | null | 1619 | 11 | J Med Chem | null | 7,684,451 | 1 | 16 beta-([18F]fluoro)estrogens: systematic investigation of a new series of fluorine-18-labeled estrogens as potential imaging agents for estrogen-receptor-positive breast tumors. | 36 | 1,993 |
null | 92,393 | CHEMBL630504 | Tested in vivo for the biodistribution in rat ovaries after 3 hours following an intravenous dose of 100 microCi of drug in 10%ethanol saline | A | BAO_0000218 | organism-based format | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C | null | CHEMBL1126705 | J Med Chem | 1,993 | CHEMBL1627374 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 69,271 | = | 1 | 0 | = | Injected | % | 1.274 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | Injected | % | UO_0000187 | 1.274 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C |
RDKit 2D
26 29 0 0 1 0 0 0 0 0999 V2000
9.8018 -5.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8028 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5900 -4.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0898 -6.3098 0.0000 C 0 0 0 0... | InChI=1S/C20H23FO2/c1-3-20(23)18(21)11-17-16-6-4-12-10-13(22)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,22-23H,4,6,8-9,11H2,2H3/t15-,16-,17+,18+,19+,20+/m1/s1 | IFDRGXJMFGLUCN-MILMJNAHSA-N | 3.56 | 1 | C20H23FO2 | 314.40 | 2 | 2 | 23 | 314.4 | 1.60 | 0 | 40.46 | 0.72 | N | 0 | CHEMBL1627374 | CHEMBL1627374 | CHEMBL1627374 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | Female gonad | A | ADME | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Tested in vivo for the biodistribution in rat ovaries after 3 hours following an intravenous dose of 100 microCi of drug in 10%ethanol saline | CHEMBL1126705 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | CHEMBL3638196 | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | In order to understand the structural features that might lead to an estrogen receptor (ER) based breast tumor imaging agent with improved uptake characteristics, we have synthesized several new analogs of 16 beta-fluoroestradiol (beta FES) and studied their tissue distribution in immature rats. The compounds we prepar... | VanBrocklin HF, Carlson KE, Katzenellenbogen JA, Welch MJ. | 10.1021/jm00063a012 | null | 1619 | 11 | J Med Chem | null | 7,684,451 | 1 | 16 beta-([18F]fluoro)estrogens: systematic investigation of a new series of fluorine-18-labeled estrogens as potential imaging agents for estrogen-receptor-positive breast tumors. | 36 | 1,993 |
null | 92,394 | CHEMBL631042 | Tested in vivo for the biodistribution in rat uterus/blood at 1 hour after intravenous dose of 100 microCi of drug in 10%ethanol saline | A | BAO_0000218 | organism-based format | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C | null | CHEMBL1126705 | J Med Chem | 1,993 | CHEMBL1627374 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 69,271 | = | 1 | 0 | = | Injected | % | 16.87 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | Injected | % | UO_0000187 | 16.87 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C |
RDKit 2D
26 29 0 0 1 0 0 0 0 0999 V2000
9.8018 -5.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8028 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5900 -4.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0898 -6.3098 0.0000 C 0 0 0 0... | InChI=1S/C20H23FO2/c1-3-20(23)18(21)11-17-16-6-4-12-10-13(22)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,22-23H,4,6,8-9,11H2,2H3/t15-,16-,17+,18+,19+,20+/m1/s1 | IFDRGXJMFGLUCN-MILMJNAHSA-N | 3.56 | 1 | C20H23FO2 | 314.40 | 2 | 2 | 23 | 314.4 | 1.60 | 0 | 40.46 | 0.72 | N | 0 | CHEMBL1627374 | CHEMBL1627374 | CHEMBL1627374 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | Blood/Uterus | A | ADME | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Tested in vivo for the biodistribution in rat uterus/blood at 1 hour after intravenous dose of 100 microCi of drug in 10%ethanol saline | CHEMBL1126705 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | CHEMBL3832985 | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | In order to understand the structural features that might lead to an estrogen receptor (ER) based breast tumor imaging agent with improved uptake characteristics, we have synthesized several new analogs of 16 beta-fluoroestradiol (beta FES) and studied their tissue distribution in immature rats. The compounds we prepar... | VanBrocklin HF, Carlson KE, Katzenellenbogen JA, Welch MJ. | 10.1021/jm00063a012 | null | 1619 | 11 | J Med Chem | null | 7,684,451 | 1 | 16 beta-([18F]fluoro)estrogens: systematic investigation of a new series of fluorine-18-labeled estrogens as potential imaging agents for estrogen-receptor-positive breast tumors. | 36 | 1,993 |
null | 92,395 | CHEMBL631043 | Tested in vivo for the biodistribution in rat uterus/blood at 1 hour after intravenous dose of 100 microCi of the drug and 15 ug of estradiol | A | BAO_0000218 | organism-based format | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C | null | CHEMBL1126705 | J Med Chem | 1,993 | CHEMBL1627374 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 69,271 | = | 1 | 0 | = | Injected | % | 0.92 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | Injected | % | UO_0000187 | 0.92 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C |
RDKit 2D
26 29 0 0 1 0 0 0 0 0999 V2000
9.8018 -5.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8028 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5900 -4.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0898 -6.3098 0.0000 C 0 0 0 0... | InChI=1S/C20H23FO2/c1-3-20(23)18(21)11-17-16-6-4-12-10-13(22)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,22-23H,4,6,8-9,11H2,2H3/t15-,16-,17+,18+,19+,20+/m1/s1 | IFDRGXJMFGLUCN-MILMJNAHSA-N | 3.56 | 1 | C20H23FO2 | 314.40 | 2 | 2 | 23 | 314.4 | 1.60 | 0 | 40.46 | 0.72 | N | 0 | CHEMBL1627374 | CHEMBL1627374 | CHEMBL1627374 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | Blood/Uterus | A | ADME | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Tested in vivo for the biodistribution in rat uterus/blood at 1 hour after intravenous dose of 100 microCi of the drug and 15 ug of estradiol | CHEMBL1126705 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | CHEMBL3832985 | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | In order to understand the structural features that might lead to an estrogen receptor (ER) based breast tumor imaging agent with improved uptake characteristics, we have synthesized several new analogs of 16 beta-fluoroestradiol (beta FES) and studied their tissue distribution in immature rats. The compounds we prepar... | VanBrocklin HF, Carlson KE, Katzenellenbogen JA, Welch MJ. | 10.1021/jm00063a012 | null | 1619 | 11 | J Med Chem | null | 7,684,451 | 1 | 16 beta-([18F]fluoro)estrogens: systematic investigation of a new series of fluorine-18-labeled estrogens as potential imaging agents for estrogen-receptor-positive breast tumors. | 36 | 1,993 |
null | 92,396 | CHEMBL631039 | Tested in vivo for the biodistribution in rat uterus/blood after 3 hours following an intravenous dose of 100 microCi of drug in 10%ethanol saline | A | BAO_0000218 | organism-based format | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C | null | CHEMBL1126705 | J Med Chem | 1,993 | CHEMBL1627374 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 69,271 | = | 1 | 0 | = | Injected | % | 12.21 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | Injected | % | UO_0000187 | 12.21 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C |
RDKit 2D
26 29 0 0 1 0 0 0 0 0999 V2000
9.8018 -5.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8028 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5900 -4.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0898 -6.3098 0.0000 C 0 0 0 0... | InChI=1S/C20H23FO2/c1-3-20(23)18(21)11-17-16-6-4-12-10-13(22)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,22-23H,4,6,8-9,11H2,2H3/t15-,16-,17+,18+,19+,20+/m1/s1 | IFDRGXJMFGLUCN-MILMJNAHSA-N | 3.56 | 1 | C20H23FO2 | 314.40 | 2 | 2 | 23 | 314.4 | 1.60 | 0 | 40.46 | 0.72 | N | 0 | CHEMBL1627374 | CHEMBL1627374 | CHEMBL1627374 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | Blood/Uterus | A | ADME | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Tested in vivo for the biodistribution in rat uterus/blood after 3 hours following an intravenous dose of 100 microCi of drug in 10%ethanol saline | CHEMBL1126705 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | CHEMBL3832985 | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | In order to understand the structural features that might lead to an estrogen receptor (ER) based breast tumor imaging agent with improved uptake characteristics, we have synthesized several new analogs of 16 beta-fluoroestradiol (beta FES) and studied their tissue distribution in immature rats. The compounds we prepar... | VanBrocklin HF, Carlson KE, Katzenellenbogen JA, Welch MJ. | 10.1021/jm00063a012 | null | 1619 | 11 | J Med Chem | null | 7,684,451 | 1 | 16 beta-([18F]fluoro)estrogens: systematic investigation of a new series of fluorine-18-labeled estrogens as potential imaging agents for estrogen-receptor-positive breast tumors. | 36 | 1,993 |
null | 92,397 | CHEMBL623204 | Tested in vivo for the biodistribution in rat uterus/muscle at 1 hour after intravenous dose of 100 microCi of drug in 10%ethanol saline | A | BAO_0000218 | organism-based format | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C | null | CHEMBL1126705 | J Med Chem | 1,993 | CHEMBL1627374 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 69,271 | = | 1 | 0 | = | Injected | % | 24.42 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | Injected | % | UO_0000187 | 24.42 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | C#C[C@]1(O)[C@@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C |
RDKit 2D
26 29 0 0 1 0 0 0 0 0999 V2000
9.8018 -5.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8028 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5900 -4.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0898 -6.3098 0.0000 C 0 0 0 0... | InChI=1S/C20H23FO2/c1-3-20(23)18(21)11-17-16-6-4-12-10-13(22)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,22-23H,4,6,8-9,11H2,2H3/t15-,16-,17+,18+,19+,20+/m1/s1 | IFDRGXJMFGLUCN-MILMJNAHSA-N | 3.56 | 1 | C20H23FO2 | 314.40 | 2 | 2 | 23 | 314.4 | 1.60 | 0 | 40.46 | 0.72 | N | 0 | CHEMBL1627374 | CHEMBL1627374 | CHEMBL1627374 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | Muscle tissue | A | ADME | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Tested in vivo for the biodistribution in rat uterus/muscle at 1 hour after intravenous dose of 100 microCi of drug in 10%ethanol saline | CHEMBL1126705 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | CHEMBL3638254 | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | In order to understand the structural features that might lead to an estrogen receptor (ER) based breast tumor imaging agent with improved uptake characteristics, we have synthesized several new analogs of 16 beta-fluoroestradiol (beta FES) and studied their tissue distribution in immature rats. The compounds we prepar... | VanBrocklin HF, Carlson KE, Katzenellenbogen JA, Welch MJ. | 10.1021/jm00063a012 | null | 1619 | 11 | J Med Chem | null | 7,684,451 | 1 | 16 beta-([18F]fluoro)estrogens: systematic investigation of a new series of fluorine-18-labeled estrogens as potential imaging agents for estrogen-receptor-positive breast tumors. | 36 | 1,993 |
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