Datasets:

scikit-fingerprints
/

ASAP_OpenADMET_pIC50_MERS-CoV

Molecule name stringlengths 12 12	SMILES stringlengths 27 149	pIC50 (MERS-CoV Mpro) float64 1 9
ASAP-0000141	COC[C@]1(C)C(=O)N(C2=CN=CC3=CC=CC=C23)C(=O)N1C	4.19
ASAP-0000142	C=C(CN1CCC2=C(C=C(Cl)C=C2)C1C(=O)NC1=CN=CC2=CC=CC=C12)C(N)=O	4.92
ASAP-0000143	CNC(=O)CN1C[C@]2(C[C@H](C)N(C3=CN=CC=C3C3CC3)C2=O)C2=C(C=CC(Cl)=C2)C1=O	4.73
ASAP-0000144	C=C(CN1CCC2=C(C=C(Cl)C=C2)C1C(=O)NC1=CN=CC2=CC=CC=C12)C(=O)OC	4.9
ASAP-0000145	C=C(CN1CCC2=C(C=C(Cl)C=C2)C1C(=O)NC1=CN=CC2=CC=CC=C12)C(=O)O	4.81
ASAP-0000146	C=C(CN(C(=O)C1CCOC2=C1C=C(Cl)C=C2)C1=CN=CC2=CC=CC=C12)C(=O)NC1=CC=CC=C1	4.88
ASAP-0000147	C=C(CN(C(=O)C1CCOC2=C1C=C(Cl)C=C2)C1=CN=CC2=CC=CC=C12)C(N)=O	4.81
ASAP-0000148	CCN1CC2(C1)C(=O)N(C1=CN=CC3=CC=CC=C13)C(=O)N2C	4.54
ASAP-0000149	CCOC[C@]1(C)C(=O)N(C2=CN=CC3=CC=CC=C23)C(=O)N1C	8.16
ASAP-0000150	CN1C(=O)N(C2=CN=CC3=CC=CC=C23)C(=O)C12CN(CC1=CC=CC=C1)C2	4.84
ASAP-0000151	CN1C(=O)N(C2=CN=CC3=CC=CC=C23)C(=O)C12CN(S(C)(=O)=O)C2	4.69
ASAP-0000152	CC(=O)N1CC2(C1)C(=O)N(C1=CN=CC3=CC=CC=C13)C(=O)N2C	4.8
ASAP-0000153	O=C1N[C@]2(C[C@@H](C3=C(Cl)C=CC=C3)C2)C(=O)N1C1=CN=CC2=CC=CC=C12	6.5
ASAP-0000154	CN1CCN(C2=CC=CC=C2NC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)CC1	4.99
ASAP-0000155	O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCC1=CC=CC(Br)=C1	4.84
ASAP-0000156	O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NC1=CC=C(N2CCOCC2=O)C=C1	5.05
ASAP-0000157	O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCC1=CC=CC=C1	5.37
ASAP-0000158	O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCC1=CC=C(Br)C=C1	5.45
ASAP-0000159	O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCC1=CC(Cl)=CC(Cl)=C1	5.31
ASAP-0000160	O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCC1=CC=C2OCOC2=C1	5.4
ASAP-0000161	O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCC1=CC=C(F)C=C1	5.38
ASAP-0000162	O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCC1=CC=CC(Cl)=C1	5.52
ASAP-0000163	CC(C)(NC(=O)CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)C1=CC=CC=C1	5.22
ASAP-0000164	CC(=O)NC1=CC=C(NC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)C=C1	5.27
ASAP-0000165	CC(C)(C)N(CC1=CC=CC=C1)C(=O)CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1	4.99
ASAP-0000166	CC(=O)NC1=CC=C(N(C)C(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)C=C1	5.26
ASAP-0000167	O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCC1=CC=C(CCO)C=C1	5.32
ASAP-0000168	O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCC1=CC=CC(F)=C1	5.36
ASAP-0000169	O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCCC1=CC=CC(Cl)=C1	5.22
ASAP-0000170	CN(CCC1=CC=CC=C1)C(=O)CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1	5.04
ASAP-0000171	O=C1C(C2=CC(Cl)=CC=C2)=CN=C(S)N1C1=CN=CC2=CC=CC=C12	5.04
ASAP-0000172	O=C(NC1=C(Cl)N=CC2=CC=CC=C12)C1CCOC2=C1C=C(Cl)C=C2	4.68
ASAP-0000173	C=CC(=O)NC1=C(N(CC2=CC=CC(Cl)=C2)C(=O)CC2=CN=CC3=CC=CC=C23)C=CC=C1	5.18
ASAP-0000174	N#CC1=C(NC(=O)C2CCOC3=C2C=C(Cl)C=C3)C2=CC=CC=C2C=N1	4.06
ASAP-0000176	C=CC(=O)NC(C(=O)NC1=CN=CC2=CC=CC=C12)C1=CC(Cl)=C(Cl)C=C1	5.16
ASAP-0000178	O=C1[C@H]2CCCCN2C(=O)N1C1=CN=CC2=CC=CC=C12	4.26
ASAP-0000179	O=C1[C@@H]2CCCCN2C(=O)N1C1=CN=CC2=CC=CC=C12	4.29
ASAP-0000180	C[C@H]1CC[C@@H]2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)N2C1	4.57
ASAP-0000181	C[C@H]1CC[C@H]2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)N2C1	4.69
ASAP-0000182	C[C@H]1CC[C@@H]2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)N2C1	4.34
ASAP-0000183	C[C@H]1CC[C@H]2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)N2C1	4.76
ASAP-0000184	O=C1N[C@]2(C[C@@H](C3=CC=C(Cl)C=C3)C2)C(=O)N1C1=CN=CC2=CC=CC=C12	5.11
ASAP-0000185	O=C1N[C@]2(C[C@@H](C3=CC=CC=C3)C2)C(=O)N1C1=CN=CC2=CC=CC=C12	5.02
ASAP-0000186	CO[C@H]1CCN2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)[C@@H]2C1	4.28
ASAP-0000187	O=C(O)CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1	3.94
ASAP-0000204	O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCC1=C(Cl)C=CC=C1Cl	5.75
ASAP-0000205	COC1=CC(CNC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)=CC(OC)=C1	5.95
ASAP-0000206	O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NC1=CC=C2SC=NC2=C1	5.26
ASAP-0000207	COC1=CC=C(CNC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)C=C1OC	5.72
ASAP-0000208	O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NC1=CC=CC=C1	5.65
ASAP-0000209	CC1=CC=C2NC=C(CCNC(=O)CN3CC4=CC=C(Cl)C=C4[C@H](C(=O)NC4=CN=CC5=CC=CC=C45)C3)C2=C1	5.64
ASAP-0000210	CCOC1=CC=C(CNC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)C=C1	5.68
ASAP-0000211	O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCCC1=CC=C(C(F)F)C=C1	5.99
ASAP-0000212	CCOC1=CC=CC=C1CNC(=O)CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1	6.04
ASAP-0000213	O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCCC1=CC=C(C(F)(F)F)C=C1	5.8
ASAP-0000214	CN1CCN(C2=CC=C(NC(=O)CN3CC4=CC=C(Cl)C=C4[C@H](C(=O)NC4=CN=CC5=CC=CC=C45)C3)C=C2F)CC1	5.28
ASAP-0000215	CCC1=CC=C(CNC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)C=C1	6.03
ASAP-0000216	CCOC1=CC=CC(CNC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)=C1	6.04
ASAP-0000217	CC1=CC=C(CNC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)C=C1	5.78
ASAP-0000218	O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NC(C1=CC=CC=C1)C1=CC=CC=C1	6.02
ASAP-0000219	CN1CCN(C2=CC=C(NC(=O)CN3CC4=CC=C(Cl)C=C4[C@H](C(=O)NC4=CN=CC5=CC=CC=C45)C3)C=C2)CC1	5.64
ASAP-0000220	COC1=CC=C(CNC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)C=C1	5.87
ASAP-0000221	CCN1CCN(C2=CC=C(NC(=O)CN3CC4=CC=C(Cl)C=C4[C@H](C(=O)NC4=CN=CC5=CC=CC=C45)C3)C=C2)CC1	5.67
ASAP-0000222	COC1=CC=CC(CNC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)=C1	5.96
ASAP-0000223	COC1=CC=CC=C1CNC(=O)CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1	5.79
ASAP-0000224	O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCCC1=CC=C(Cl)C=C1Cl	5.69
ASAP-0000225	O=C(CN1CC2=CC=C(Cl)C=C2[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NCCC1=CC=C(Cl)C(Cl)=C1	5.77
ASAP-0000226	CCN1CCN(C2=CC=C(NC(=O)CN3CC4=CC=C(Cl)C=C4[C@H](C(=O)NC4=CN=CC5=CC=CC=C45)C3)C=C2F)CC1	5.45
ASAP-0000227	CC1=CC=C(CCNC(=O)CN2CC3=CC=C(Cl)C=C3[C@H](C(=O)NC3=CN=CC4=CC=CC=C34)C2)C=C1	5.8
ASAP-0000228	CO[C@H]1CC[C@@H]2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)N2C1	4.23
ASAP-0000229	CO[C@H]1CC[C@@H]2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)N2C1	3.95
ASAP-0000230	CO[C@H]1CC[C@H]2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)N2C1	4.29
ASAP-0000231	CO[C@H]1CCN2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)[C@H]2C1	4.21
ASAP-0000232	CO[C@H]1CC[C@H]2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)N2C1	4.22
ASAP-0000233	CO[C@H]1CCN2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)[C@H]2C1	4.25
ASAP-0000234	CN1CCN2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)[C@@H]2C1	4.2
ASAP-0000235	O=C1[C@@H]2CN(CC3=CC=CC=C3)CCN2C(=O)N1C1=CN=CC2=CC=CC=C12	4.3
ASAP-0000236	CS(=O)(=O)N1CCN2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)[C@@H]2C1	4.24
ASAP-0000237	C[C@H]1CCN2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)[C@@H]2C1	4.27
ASAP-0000238	C[C@H]1CCN2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)[C@@H]2C1	4.41
ASAP-0000239	CCN1CCN2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)[C@@H]2C1	4.28
ASAP-0000240	CNC(=O)CN1C[C@@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@H]2C)C2=CC(Cl)=CC=C2C1=O	4.23
ASAP-0000241	O=C1N[C@]2(C[C@H](C3=CC=CC=C3)C2)C(=O)N1C1=CN=CC2=CC=CC=C12	4.71
ASAP-0000269	O=[S@](CC1=CC=CC(NC2=NC=NC3=C2C=CN3)=C1)C1=CC=CC=C1	4.94
ASAP-0000270	C[C@H]1CCN2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)[C@H]2C1	4.52
ASAP-0000271	C[C@H]1CC[C@]2(CO1)NC(=O)N(C1=CN=CC3=CC=CC=C13)C2=O	4.31
ASAP-0000273	C[C@H]1CCN2C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)[C@H]2C1	3.96
ASAP-0000274	CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)CC2(C)C)C2=C(C=CC(Cl)=C2)C1=O	4.26
ASAP-0000275	CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)CC2(C)C)C2=C(C=CC(Cl)=C2)C1=O	4.13
ASAP-0000362	O=C(CN1CC2=C(C=C(Cl)C=C2)[C@H](C(=O)NC2=CN=CC3=CC=CC=C23)C1)NC1=NC=C(C(F)(F)F)C=C1	5.01
ASAP-0000370	CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C	7.25
ASAP-0000376	C[C@H]1CCOC[C@@]12NC(=O)N(C1=CN=CC3=CC=CC=C13)C2=O	4.25
ASAP-0000377	C[C@H]1CCOC[C@]12NC(=O)N(C1=CN=CC3=CC=CC=C13)C2=O	4.23
ASAP-0000378	C[C@H]1OCCC[C@]12NC(=O)N(C1=CN=CC3=CC=CC=C13)C2=O	4.3
ASAP-0000379	CC(=O)N1C[C@@H]2C[C@H]1[C@H]1C(=O)N(C3=CN=CC4=CC=CC=C34)C(=O)N21	4.02
ASAP-0000431	CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@H]2COC)C2=CC(Cl)=CC=C2C1=O	4.36
ASAP-0000432	CCS(=O)(=O)N1CC2(C1)C(=O)N(C1=CN=CC3=CC=CC=C13)C(=O)N2C	4.18
ASAP-0000433	CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@@H]2C)C2=CC(F)=CC=C2C1=O	4.3
ASAP-0000434	CN1C(=O)N(C2=CN=CC3=CC=CC=C23)C(=O)C12CN(S(=O)(=O)C1CC1)C2	4.13
ASAP-0000435	CNC(=O)CN1C[C@]2(C(=O)N(C3=CN=CC4=CC=CC=C34)C[C@H]2CC2=CC=CC=C2)C2=CC(Cl)=CC=C2C1=O	4.75

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ASAP-OpenADMET pIC50 MERS-CoV

ASAP_OpenADMET_pIC50_MERS-CoV dataset from the ASAP Discovery-OpenADMET Antiviral Drug Discovery Challenge [1] [2] [3]. It is intended to be used through scikit-fingerprints library.

The task is to predict pIC50 of molecules against MERS-CoV.

Characteristic	Description
Tasks	1
Task type	regression
Total samples	1198
Recommended split	time
Recommended metric	MAE

References

[1] ASAP Discovery "ASAP Discovery x OpenADMET Antiviral Drug Discovery Challenge" https://polarishub.io/blog/antiviral-competition

[2] Chodera et al. "The ASAP Discovery Antiviral Drug Discovery Challenge" https://doi.org/10.26434/chemrxiv-2025-zd9mr

[3] MacDermott-Opeskin, Hugo, et al. "A computational community blind challenge on pan-coronavirus drug discovery data" J. Chem. Inf. Model. 2026, 66, 6, 3129-3149 https://doi.org/10.1021/acs.jcim.5c02106

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