molecule_chembl_id
string | canonical_smiles
string | standard_value
float64 | pIC50
float64 | MW
float64 | LogP
float64 | HBD
int64 | HBA
int64 | TPSA
float64 | RotB
int64 | Label
int64 |
|---|---|---|---|---|---|---|---|---|---|---|
CHEMBL471375
|
Cn1cc(/C=C2\C(=O)Nc3ccccc32)c2ccccc21
| 100,000
| 4
| 274.323
| 3.671
| 1
| 2
| 34.03
| 1
| 0
|
CHEMBL471375
|
Cn1cc(/C=C2\C(=O)Nc3ccccc32)c2ccccc21
| 82,700
| 4.082494
| 274.323
| 3.671
| 1
| 2
| 34.03
| 1
| 0
|
CHEMBL388978
|
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
| 1,000
| 6
| 466.541
| 4.354
| 2
| 6
| 69.45
| 2
| 1
|
CHEMBL361708
|
NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1
| 7,000
| 5.154902
| 324.138
| 0.0663
| 4
| 4
| 112.37
| 0
| 0
|
CHEMBL388978
|
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
| 37
| 7.431798
| 466.541
| 4.354
| 2
| 6
| 69.45
| 2
| 1
|
CHEMBL361708
|
NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1
| 150
| 6.823909
| 324.138
| 0.0663
| 4
| 4
| 112.37
| 0
| 1
|
CHEMBL1642655
|
CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1
| 14
| 7.853872
| 359.433
| 4.0698
| 1
| 5
| 64.22
| 3
| 1
|
CHEMBL1642656
|
CC(C)(C)c1ccc(C(=O)Nc2cn3c(ccc4ccccc43)n2)cc1
| 15
| 7.823909
| 343.43
| 5.0373
| 1
| 3
| 46.4
| 2
| 1
|
CHEMBL1642657
|
CC(C)(C(=O)O)c1ccc(C(=O)Nc2cn3cc(-c4ccsc4)ccc3n2)cc1
| 19
| 7.721246
| 405.479
| 4.6773
| 2
| 5
| 83.7
| 5
| 1
|
CHEMBL1172777
|
CSc1nc(N)nc2[nH]cnc12
| 13,300
| 4.876148
| 181.224
| 0.657
| 2
| 5
| 80.48
| 1
| 0
|
CHEMBL1410917
|
CCCN(CCC)c1[nH]cnc2ncnc1-2
| 25,800
| 4.58838
| 219.292
| 1.9309
| 1
| 4
| 57.7
| 5
| 0
|
CHEMBL269881
|
Nc1nc(OCC2CCCCC2)c2nc[nH]c2n1
| 25,100
| 4.600326
| 247.302
| 1.8942
| 2
| 5
| 89.71
| 3
| 0
|
CHEMBL1642669
|
COc1ccc(OC)c(Nc2nc(N)nc3[nH]cnc23)c1
| 18,900
| 4.723538
| 286.295
| 1.6959
| 3
| 7
| 110.97
| 4
| 0
|
CHEMBL264666
|
c1nc(N2CCCCC2)c2nc[nH]c2n1
| 17,000
| 4.769551
| 203.249
| 1.3432
| 1
| 4
| 57.7
| 1
| 0
|
CHEMBL1688215
|
Nc1nccc(-c2ccc3c(N)n[nH]c3c2)n1
| 5,690
| 5.244888
| 226.243
| 1.1843
| 3
| 5
| 106.5
| 1
| 0
|
CHEMBL1765740
|
CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C)n1
| 27,542
| 4.560005
| 462.602
| 3.6976
| 4
| 7
| 124.85
| 5
| 0
|
CHEMBL1345690
|
CCOC(=O)c1c(O)nc2cccc3c2c1-c1ccccc1C3=O
| 3,000
| 5.522879
| 319.316
| 3.3285
| 1
| 5
| 76.49
| 2
| 0
|
CHEMBL1767077
|
CNc1c2c3c(cccc3n(C)c1=O)C(=O)c1ccccc1-2
| 4,700
| 5.327902
| 290.322
| 2.7916
| 1
| 4
| 51.1
| 1
| 0
|
CHEMBL1767078
|
CCNc1c2c3c(cccc3n(C)c1=O)C(=O)c1ccccc1-2
| 10,000
| 5
| 304.349
| 3.1817
| 1
| 4
| 51.1
| 2
| 0
|
CHEMBL1529134
|
CC(=O)c1c(O)nc2cccc3c2c1-c1ccccc1C3=O
| 15,000
| 4.823909
| 289.29
| 3.3544
| 1
| 4
| 67.26
| 1
| 0
|
CHEMBL1767070
|
Cn1c(=O)c(NCCO)c2c3c(cccc31)C(=O)c1ccccc1-2
| 25,000
| 4.60206
| 320.348
| 2.1541
| 2
| 5
| 71.33
| 3
| 0
|
CHEMBL1767071
|
Cn1c(=O)c(C(=O)c2ccccc2)c2c3c(cccc31)C(=O)c1ccccc1-2
| 35,000
| 4.455932
| 365.388
| 3.9809
| 0
| 4
| 56.14
| 2
| 0
|
CHEMBL1767072
|
CC(=O)c1c2c3c(ccc(C)c3[nH]c1=O)C(=O)c1ccccc1-2
| 35,000
| 4.455932
| 303.317
| 3.25052
| 1
| 3
| 67
| 1
| 0
|
CHEMBL1916359
|
[O-][n+]1ccc2c(-c3ccc(F)cc3Cl)ccnc2c1-c1c(Cl)cccc1Cl
| 10,000
| 5
| 419.67
| 6.3015
| 0
| 2
| 39.83
| 2
| 0
|
CHEMBL1614725
|
CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
| 10,000
| 5
| 547.965
| 5.9166
| 3
| 7
| 101.3
| 9
| 0
|
CHEMBL1929238
|
CN(C)CCN1CCN(C(=O)c2cc(C(C)(C)C)sc2NC(=O)Nc2cccc(Cl)c2Cl)CCC1=O
| 30,000
| 4.522879
| 554.544
| 5.2325
| 2
| 5
| 84.99
| 6
| 0
|
CHEMBL103667
|
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
| 30,000
| 4.522879
| 527.669
| 5.98642
| 2
| 6
| 80.65
| 7
| 0
|
CHEMBL1957085
|
COc1ccc(-c2ocnc2C(=O)NCc2ccncc2)cc1
| 10,000
| 5
| 309.325
| 2.6752
| 1
| 5
| 77.25
| 5
| 0
|
CHEMBL2048912
|
CC(C)(N)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c21
| 10,000
| 5
| 522.034
| 5.0838
| 3
| 9
| 119.98
| 8
| 0
|
CHEMBL2148053
|
CC(C)(C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(Cl)c4)c(Cl)c3)c21)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
| 10,000
| 5
| 734.684
| 6.45512
| 3
| 10
| 169.58
| 10
| 0
|
CHEMBL2205766
|
CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
| 10,000
| 5
| 346.416
| 1.4503
| 2
| 7
| 115.27
| 3
| 0
|
CHEMBL2205636
|
CC(C)(O)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1
| 70
| 7.154902
| 361.405
| 2.9997
| 2
| 6
| 84.45
| 4
| 1
|
CHEMBL2205635
|
CC(C)(CO)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1
| 32
| 7.49485
| 375.432
| 3.0422
| 2
| 6
| 84.45
| 5
| 1
|
CHEMBL1642655
|
CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1
| 14
| 7.853872
| 359.433
| 4.0698
| 1
| 5
| 64.22
| 3
| 1
|
CHEMBL2205634
|
CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4cccc4)ccc3n2)cc1
| 30
| 7.522879
| 358.445
| 4.6748
| 1
| 4
| 51.33
| 3
| 1
|
CHEMBL2205633
|
CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-c4cccnc4)ccc3n2)cc1
| 21
| 7.677781
| 370.456
| 4.9461
| 1
| 4
| 59.29
| 3
| 1
|
CHEMBL2205632
|
CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-c4ccccc4)ccc3n2)cc1
| 82
| 7.086186
| 369.468
| 5.5511
| 1
| 3
| 46.4
| 3
| 1
|
CHEMBL2205631
|
CNCc1ccc2nc(NC(=O)c3ccc(C(C)(C)C)cc3)cn2c1
| 870
| 6.060481
| 336.439
| 3.6035
| 2
| 4
| 58.43
| 4
| 1
|
CHEMBL2205630
|
CC(C)(C)c1ccc(C(=O)Nc2cn3cc(CO)ccc3n2)cc1
| 129
| 6.88941
| 323.396
| 3.3764
| 2
| 4
| 66.63
| 3
| 1
|
CHEMBL2205629
|
CC(C)(C)c1ccc(C(=O)Nc2cn3cc(Br)ccc3n2)cc1
| 21
| 7.677781
| 372.266
| 4.6466
| 1
| 3
| 46.4
| 2
| 1
|
CHEMBL2205628
|
CC(C)(C)c1ccc(C(=O)Nc2cn3cc(Cl)ccc3n2)cc1
| 16
| 7.79588
| 327.815
| 4.5375
| 1
| 3
| 46.4
| 2
| 1
|
CHEMBL2205627
|
CC(C)(C)c1ccc(C(=O)Nc2cn3cc(F)ccc3n2)cc1
| 34
| 7.468521
| 311.36
| 4.0232
| 1
| 3
| 46.4
| 2
| 1
|
CHEMBL2205626
|
Cc1ccc2nc(NC(=O)c3ccc(C(C)(C)C)cc3)cn2c1
| 22
| 7.657577
| 307.397
| 4.19252
| 1
| 3
| 46.4
| 2
| 1
|
CHEMBL2205625
|
Cc1ccc2nc(NC(=O)c3ccc(C(C)(C)C)cc3)sc2c1
| 260
| 6.585027
| 324.449
| 5.15452
| 1
| 3
| 41.99
| 2
| 1
|
CHEMBL2333365
|
Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
| 10,000
| 5
| 455.511
| 3.21662
| 1
| 6
| 102.59
| 3
| 0
|
CHEMBL2348417
|
O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1
| 10,000
| 5
| 508.003
| 5.1881
| 4
| 8
| 108.4
| 7
| 0
|
CHEMBL2348417
|
O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1
| 10,000
| 5
| 508.003
| 5.1881
| 4
| 8
| 108.4
| 7
| 0
|
CHEMBL274480
|
O=C1NC(=S)S/C1=C\c1cccnc1
| 33,000
| 4.481486
| 222.294
| 1.5704
| 1
| 4
| 41.99
| 1
| 0
|
CHEMBL2348829
|
O=C1NC(=S)S/C1=C\c1cccc(Br)c1
| 33,000
| 4.481486
| 300.202
| 2.9379
| 1
| 3
| 29.1
| 1
| 0
|
CHEMBL2348828
|
COC(=O)c1ccc(/C=C2\SC(=S)N(c3ccc(O)c(C(=O)O)c3)C2=O)cc1
| 33,000
| 4.481486
| 415.448
| 3.2828
| 2
| 7
| 104.14
| 4
| 0
|
CHEMBL2348827
|
O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/c2ccncc2)SC1=S
| 33,000
| 4.481486
| 370.455
| 2.9787
| 1
| 5
| 70.5
| 5
| 0
|
CHEMBL2348826
|
O=C(O)c1ccc(N2C(=O)/C(=C/c3cccnc3)SC2=S)cc1
| 33,000
| 4.481486
| 342.401
| 3.1856
| 1
| 5
| 70.5
| 3
| 0
|
CHEMBL1609550
|
O=C1/C(=C/c2ccco2)SC(=S)N1c1cccnc1
| 33,000
| 4.481486
| 288.353
| 3.0804
| 0
| 5
| 46.34
| 2
| 0
|
CHEMBL2349219
|
O=C(O)CCCCCN1C(=O)/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)SC1=S
| 500
| 6.30103
| 469.506
| 5.8116
| 1
| 5
| 70.75
| 8
| 1
|
CHEMBL2348825
|
O=C(O)CN1C(=O)/C(=C/c2ccncc2)SC1=S
| 33,000
| 4.481486
| 280.33
| 1.3674
| 1
| 5
| 70.5
| 3
| 0
|
CHEMBL2349218
|
CCCC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S
| 1,800
| 5.744727
| 432.479
| 4.3093
| 1
| 7
| 113.89
| 7
| 0
|
CHEMBL2349217
|
O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S
| 650
| 6.187087
| 404.425
| 3.5307
| 1
| 7
| 113.89
| 6
| 1
|
CHEMBL1916996
|
O=C1NC(=S)S/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1
| 33,000
| 4.481486
| 332.362
| 3.3436
| 1
| 6
| 85.38
| 3
| 0
|
CHEMBL2349216
|
CCc1ccc(-c2ccc(/C=C3\SC(=S)N(C(CC(=O)O)C(=O)O)C3=O)o2)cc1
| 1,800
| 5.744727
| 431.491
| 3.6381
| 2
| 6
| 108.05
| 7
| 0
|
CHEMBL2349215
|
CCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N(C(CC(=O)O)C(C)=O)C3=O)o2)cc1
| 800
| 6.09691
| 473.528
| 3.7568
| 1
| 8
| 114.12
| 8
| 1
|
CHEMBL2349214
|
COc1ccc(-c2ccc(/C=C3\SC(=S)N(CC(C)=O)C3=O)o2)cc1
| 2,500
| 5.60206
| 373.455
| 3.7454
| 0
| 6
| 59.75
| 5
| 0
|
CHEMBL2349221
|
COC(=O)CCCN1C(=O)/C(=C/c2ccc(-c3ccccc3F)o2)SC1=S
| 33,000
| 4.481486
| 405.472
| 4.2401
| 0
| 6
| 59.75
| 6
| 0
|
CHEMBL2349213
|
O=C(O)CCCN1C(=O)/C(=C/c2ccc(-c3ccccc3F)o2)SC1=S
| 3,000
| 5.522879
| 391.445
| 4.1517
| 1
| 5
| 70.75
| 6
| 0
|
CHEMBL2349212
|
O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3ccccc3F)o2)SC1=S
| 300
| 6.522879
| 377.418
| 3.7616
| 1
| 5
| 70.75
| 5
| 1
|
CHEMBL2349211
|
O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccccc3F)o2)SC1=S
| 3,000
| 5.522879
| 363.391
| 3.3715
| 1
| 5
| 70.75
| 4
| 0
|
CHEMBL2349210
|
O=C1/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC(=S)N1c1cccc(O)c1
| 2,000
| 5.69897
| 458.358
| 5.8205
| 1
| 5
| 53.68
| 3
| 0
|
CHEMBL2348824
|
O=C(O)CN1C(=O)/C(=C/c2ccco2)SC1=S
| 33,000
| 4.481486
| 269.303
| 1.5654
| 1
| 5
| 70.75
| 3
| 0
|
CHEMBL2349209
|
O=C(O)CC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=S
| 2,800
| 5.552842
| 482.333
| 3.8382
| 2
| 6
| 108.05
| 6
| 0
|
CHEMBL2349208
|
CCCC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=S
| 500
| 6.30103
| 466.378
| 5.1636
| 1
| 5
| 70.75
| 6
| 1
|
CHEMBL2349207
|
CCC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=S
| 500
| 6.30103
| 452.351
| 4.7735
| 1
| 5
| 70.75
| 5
| 1
|
CHEMBL2349206
|
O=C(O)CCCCCN1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=S
| 200
| 6.69897
| 480.405
| 5.5553
| 1
| 5
| 70.75
| 8
| 1
|
CHEMBL2349220
|
COC(=O)CCCN1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=S
| 33,000
| 4.481486
| 466.378
| 4.8635
| 0
| 6
| 59.75
| 6
| 0
|
CHEMBL2349205
|
O=C(O)CCCN1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=S
| 200
| 6.69897
| 452.351
| 4.7751
| 1
| 5
| 70.75
| 6
| 1
|
CHEMBL2349204
|
O=C1/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC(=S)N1c1ccc(F)cc1
| 33,000
| 4.481486
| 450.343
| 6.7983
| 0
| 4
| 33.45
| 3
| 0
|
CHEMBL2349203
|
CSCCC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S
| 750
| 6.124939
| 488.439
| 5.6609
| 1
| 6
| 70.75
| 7
| 1
|
CHEMBL2349202
|
CCCC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S
| 3,900
| 5.408935
| 456.372
| 5.7079
| 1
| 5
| 70.75
| 6
| 0
|
CHEMBL2349201
|
O=C(O)CC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3c(Cl)cccc3Cl)o2)SC1=S
| 1,000
| 6
| 472.327
| 4.3825
| 2
| 6
| 108.05
| 6
| 1
|
CHEMBL2348839
|
O=C(O)CCCN1C(=O)/C(=C/c2ccc(-c3c(Cl)cccc3Cl)o2)SC1=S
| 500
| 6.30103
| 442.345
| 5.3194
| 1
| 5
| 70.75
| 6
| 1
|
CHEMBL2346710
|
CC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S
| 650
| 6.187087
| 428.318
| 4.9277
| 1
| 5
| 70.75
| 4
| 1
|
CHEMBL2348838
|
CCC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)SC1=S
| 500
| 6.30103
| 442.345
| 5.3178
| 1
| 5
| 70.75
| 5
| 1
|
CHEMBL2348837
|
O=C(O)CCCN1C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)SC1=S
| 350
| 6.455932
| 442.345
| 5.3194
| 1
| 5
| 70.75
| 6
| 1
|
CHEMBL2348836
|
CCC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC1=S
| 750
| 6.124939
| 407.9
| 4.6644
| 1
| 5
| 70.75
| 5
| 1
|
CHEMBL1688850
|
O=C(O)CCCN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC1=S
| 350
| 6.455932
| 407.9
| 4.666
| 1
| 5
| 70.75
| 6
| 1
|
CHEMBL2348835
|
O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC1=S
| 1,000
| 6
| 393.873
| 4.2759
| 1
| 5
| 70.75
| 5
| 1
|
CHEMBL2348834
|
O=C(O)CCCCCN1C(=O)/C(=C/c2ccc(-c3ccccc3Cl)o2)SC1=S
| 500
| 6.30103
| 435.954
| 5.4462
| 1
| 5
| 70.75
| 8
| 1
|
CHEMBL2348833
|
O=C(O)CCCN1C(=O)/C(=C/c2ccc(-c3ccccc3Cl)o2)SC1=S
| 300
| 6.522879
| 407.9
| 4.666
| 1
| 5
| 70.75
| 6
| 1
|
CHEMBL2348832
|
O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3ccccc3Cl)o2)SC1=S
| 750
| 6.124939
| 393.873
| 4.2759
| 1
| 5
| 70.75
| 5
| 1
|
CHEMBL2348831
|
O=C(O)CN1C(=O)/C(=C/c2ccc(-c3ccccc3Cl)o2)SC1=S
| 1,250
| 5.90309
| 379.846
| 3.8858
| 1
| 5
| 70.75
| 4
| 0
|
CHEMBL2348830
|
O=C1/C(=C/c2ccc(Cl)cc2Cl)SC(=S)N1Nc1ccccc1
| 33,000
| 4.481486
| 381.309
| 5.2217
| 1
| 4
| 32.34
| 3
| 0
|
CHEMBL3330172
|
Cc1cc2c(-c3ccc(S(=O)(=O)NCCN)s3)ccnc2[nH]1
| 251
| 6.600326
| 336.442
| 1.83682
| 3
| 5
| 100.87
| 5
| 1
|
CHEMBL3330171
|
N#Cc1c[nH]c2c(C(N)=O)ccc(OC3CCNCC3)c12
| 251
| 6.600326
| 284.319
| 1.26928
| 3
| 4
| 103.93
| 3
| 1
|
CHEMBL3330170
|
O=C(Nc1nc2cc(C(F)(F)F)cc(NC3CC3)n2n1)c1cccnc1
| 93
| 7.031517
| 362.315
| 2.9697
| 2
| 6
| 84.21
| 4
| 1
|
CHEMBL3330169
|
NCCNS(=O)(=O)c1ccc(-c2c[nH]c3ncccc23)s1
| 50
| 7.30103
| 322.415
| 1.5284
| 3
| 5
| 100.87
| 5
| 1
|
CHEMBL3330168
|
NC[C@H](Oc1cnc(-c2ccoc2)c(-c2c[nH]c3ncccc23)c1)c1ccccc1
| 7.9
| 8.102373
| 396.45
| 4.9637
| 2
| 5
| 89.96
| 6
| 1
|
CHEMBL3330167
|
CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-c4cn[nH]c4)ccc3n2)cc1
| 6.3
| 8.200659
| 359.433
| 4.2742
| 2
| 4
| 75.08
| 3
| 1
|
CHEMBL3402508
|
CC(C)CCOc1cccc(C2C(C(=O)c3ccc4c(c3)CC(C)O4)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)c1
| 520
| 6.283997
| 572.658
| 6.9666
| 1
| 7
| 88.96
| 8
| 1
|
CHEMBL3402507
|
CCCCCOc1ccc(C2C(C(=O)c3ccc4c(c3)CC(C)O4)=C(O)C(=O)N2c2nc3ccc(F)cc3s2)cc1
| 750
| 6.124939
| 572.658
| 7.1107
| 1
| 7
| 88.96
| 9
| 1
|
CHEMBL3402506
|
CCCCCOc1ccc(C2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1
| 5,200
| 5.283997
| 570.667
| 6.72782
| 1
| 8
| 98.19
| 9
| 0
|
CHEMBL3402505
|
CCCCOc1ccc(C2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1
| 5,200
| 5.283997
| 577.058
| 6.6827
| 1
| 8
| 98.19
| 8
| 0
|
CHEMBL3402504
|
CCCOc1ccc(C2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1
| 5,000
| 5.30103
| 563.031
| 6.2926
| 1
| 8
| 98.19
| 7
| 0
|
End of preview. Expand
in Data Studio
🧪 ChEMBL ASK1 Fibrosis Dataset
This dataset contains curated bioactivity data for ASK1 (MAP3K5) compounds extracted from ChEMBL, focused on fibrosis-related drug discovery tasks.
The dataset is designed to be machine-learning ready and can be directly used for QSAR modeling, regression, and classification experiments.
🔬 Target Information
- Target Name: ASK1
- Gene Symbol: MAP3K5
- Protein Type: Kinase
- Disease Context: Liver, pulmonary, renal fibrosis
ASK1 plays a key role in stress-activated signaling pathways implicated in fibrotic disease progression.
📦 Dataset Description
Each row corresponds to a compound–target bioactivity record with standardized measurements.
Typical fields include:
- Compound identifiers
- SMILES strings
- Bioactivity type (IC50, Ki, etc.)
- Standardized activity values
- Assay metadata
🤗 How to Load the Dataset
from datasets import load_dataset
dataset = load_dataset("<your-username>/chembl-ask1-fibrosis")
print(dataset)
📊 Intended Uses
- Bioactivity regression (IC50 / Ki prediction)
- Active vs inactive classification
- QSAR modeling
- SMILES-based deep learning
- Graph neural networks
🚫 Limitations
- Data is derived from public ChEMBL assays and may contain experimental noise
- Not suitable for clinical or medical decision-making
- Dataset size is limited to available ASK1-related assays
📜 License
This dataset is released under the Creative Commons Attribution 4.0 (CC BY 4.0) license, in accordance with ChEMBL data usage terms.
📚 Citation
If you use this dataset, please cite:
- ChEMBL database
- This dataset repository on Hugging Face
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