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raw_chembl_activities

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chembl_id
stringlengths
7
13
smiles
stringlengths
1
2.05k
__index_level_0__
int64
0
1.59M
CHEMBL403233
O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@H]12
0
CHEMBL133395
COC(=O)c1cc(C(=CCCCC(=O)N2CCCCC2)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
1
CHEMBL1453871
N=C1/C(=C/c2ccc(O)cc2)C(=O)N=C2SN=C(SCc3ccccc3)N12
2
CHEMBL206300
COc1ccc2c(c1)C=C(c1cccnc1)C2
3
CHEMBL277981
CC(=O)NC1=C(C)C(=O)c2c(nc3n2CCC3OC(=O)c2ccccc2)C1=N
4
CHEMBL106
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
5
CHEMBL1043
Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
6
CHEMBL1240703
CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
7
CHEMBL481199
C=CCN(C)CCCCC[C@H]1CC[C@H](N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
8
CHEMBL184
Nc1nc2c(ncn2COCCO)c(=O)[nH]1
9
CHEMBL1609610
COc1ccc(S(=O)(=O)N(Cc2cc3cc(C)ccc3nc2O)CC2CCCO2)cc1
10
CHEMBL204449
C[C@@H](NC(=O)c1cccnc1Oc1ccc(F)cc1)c1cccs1
11
CHEMBL1971073
O=C(O)/C(O)=C\C(=O)c1ccc(Br)cc1
12
CHEMBL373496
CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O
13
CHEMBL399927
COc1ccccc1/C=C/C(=O)NO
14
CHEMBL1231347
CCCCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
15
CHEMBL593850
Cn1cc[n+](CCO)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
16
CHEMBL99677
CN(CCCN1CCC(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
17
CHEMBL1091057
O=S(=O)(c1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
18
CHEMBL1294
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
19
CHEMBL1966438
C/C(=C\CBr)CCC(Br)C(C)(C)Br
20
CHEMBL407337
OCC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
21
CHEMBL248812
CN(C)c1ccc(C2CCN(CC3CCN(C(=O)/C=C/c4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
22
CHEMBL288441
COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
23
CHEMBL603445
O=C1C(=O)N(Cc2ccc(-c3ccsc3)cc2)c2ccc(OC(F)(F)F)cc21
24
CHEMBL315450
CC(c1ccccc1)c1cc(O)nc(SC2CCCCC2)n1
25
CHEMBL1601128
CC(C)n1c(/C=C/c2ccccc2)nc2ccccc21
26
CHEMBL204449
C[C@@H](NC(=O)c1cccnc1Oc1ccc(F)cc1)c1cccs1
27
CHEMBL1981142
COc1cc(OCc2nc3ccccc3n3cccc23)cc(OC)c1OC
28
CHEMBL312653
OC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
29
CHEMBL251135
O=C(/C=C/c1ccccc1OC(=O)c1ccccc1)NOC(=O)N1CCOCC1
30
CHEMBL1534525
COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl
31
CHEMBL593850
Cn1cc[n+](CCO)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
32
CHEMBL3143481
CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CC[C@H](N)C(=O)O)C(C)C)C(=O)NCc1cccc[n+]1[O-]
33
CHEMBL1370548
CCC(C(=O)NC1CCCCC1)n1c(SCc2ccc(F)cc2)nc2ccncc21
34
CHEMBL94
CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
35
CHEMBL2002633
CC(C)(C)c1cc(OCc2nnc3sc(Cc4ccccc4)nn23)c(Cl)cc1OCc1nnc2sc(Cc3ccccc3)nn12
36
CHEMBL523108
c1ccc(-c2ccc(OCc3nnc4sc(-c5ccccc5)nn34)cc2)cc1
37
CHEMBL251135
O=C(/C=C/c1ccccc1OC(=O)c1ccccc1)NOC(=O)N1CCOCC1
38
CHEMBL1006
NCCCNCCSP(=O)(O)O
39
CHEMBL593850
Cn1cc[n+](CCO)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
40
CHEMBL288037
CC(=O)N(CCc1ccccc1)CC(C)(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
41
CHEMBL1513901
COc1cccc2oc3ccc(C#CC4(N)CCCCC4)cc3c(=O)c12
42
CHEMBL207777
Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CO[C@@H](C1)O2
43
CHEMBL1983729
CO/N=C(/C)c1cccc(Nc2nc3ccc(Cl)cc3c3[nH]c4ccccc4c23)c1
44
CHEMBL482708
CN(c1nccc(-c2cnc3ccccn23)n1)C1CCCCC1
45
CHEMBL400359
COc1ccc2c(c1OC)CN(C)c1c-2ccc2cc3c(cc12)OCO3
46
CHEMBL1200326
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl
47
CHEMBL112553
C=CCN(C)CCCCCCOc1ccc(-c2nsc3cc(Br)ccc23)cc1.O=C(O)/C=C/C(=O)O
48
CHEMBL2372694
CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)[C@@H](C)CC)C(=O)O
49
CHEMBL1559486
CC(C)CCOc1ccccc1Cn1c(=O)sc2ccccc21
50
CHEMBL205967
CCNC(=O)Oc1ccc2c(c1)[C@]1(C)CO[C@@H](C1)O2
51
CHEMBL1981227
CC(=O)/C(=C(/Br)I)c1ccccc1
52
CHEMBL506387
CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NC1=O
53
CHEMBL400359
COc1ccc2c(c1OC)CN(C)c1c-2ccc2cc3c(cc12)OCO3
54
CHEMBL288441
COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
55
CHEMBL593850
Cn1cc[n+](CCO)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
56
CHEMBL2113470
CNC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
57
CHEMBL1449402
CCCN1C(=O)C(O)(CC(=O)c2ccc(OC)c(OC)c2)c2ccccc21
58
CHEMBL383238
CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(C(=O)OCc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
59
CHEMBL1989921
CC(C)CN1CC(C)C(=O)NC1=O
60
CHEMBL525955
CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O
61
CHEMBL251506
CCC(CC)(c1ccc(OC(=O)N2CCCCC2)cc1)c1ccc(N(C)C(C)=O)cc1
62
CHEMBL433
CCCC(CCC)C(=O)[O-].[Na+]
63
CHEMBL523685
O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccccc21
64
CHEMBL2113470
CNC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
65
CHEMBL1580372
O=C(NCc1ccco1)c1ccc2nc3sc4c(c3c(=O)n2c1)CCCC4
66
CHEMBL204537
CCCC[C@@H](/C=N/OC(=O)N1CCOCC1)NC(=O)OC(C)(C)C
67
CHEMBL1989402
O=C(COC(=O)c1cccc2c(=O)c3ccccc3[nH]c12)Nc1ccccc1
68
CHEMBL493317
CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC1=O
69
CHEMBL399045
O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(CN2CCC(c3ccc(Cl)cc3)CC2)CC1
70
CHEMBL475534
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
71
CHEMBL593851
COCC[n+]1ccn(C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
72
CHEMBL64227
CCN(CC)C(=O)c1cccc(CN2CCN(c3ccccc3OC(C)C)CC2)c1
73
CHEMBL1085648
Cn1c2cc(CO)sc2c2cnn(Cc3ccccc3F)c(=O)c21
74
CHEMBL204451
CCCC[C@@H](/C=N/N=C(\S)NC(C)C)NC(=O)OC(C)(C)C
75
CHEMBL1984011
Cc1ccc(C(=O)O)cc1S(=O)(=O)Nn1cnc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2c1=O
76
CHEMBL338755
CN(CCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
77
CHEMBL253562
COc1cc(O)c2c(c1C)O[C@H](c1ccc(O)cc1)CC2
78
CHEMBL1231347
CCCCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
79
CHEMBL593851
COCC[n+]1ccn(C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
80
CHEMBL71751
O=[N+]([O-])c1ccc(CC2=NCCN2)cc1
81
CHEMBL1569643
COc1ccc(-c2nnc(NC(=O)c3ccco3)s2)cc1
82
CHEMBL204007
FC1Cc2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)cc2C1(F)F
83
CHEMBL1984055
COc1ccc(C(=C(I)c2ccccc2)c2ccc(OC)cc2)cc1
84
CHEMBL506387
CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN)NC1=O
85
CHEMBL251713
CCCCN(CCCC)C(=O)Oc1ccc(C(CC)(CC)c2ccc(N(C)C(C)=O)cc2)cc1
86
CHEMBL288441
COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
87
CHEMBL466253
COc1ccc(CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc32)cc1
88
CHEMBL42993
COc1ccccc1N1CCN(CCN2C(=O)CCC2c2ccc(I)cc2)CC1
89
CHEMBL1418818
COc1cccc(N2CCN(c3ncnc4c3cnn4-c3ccc(C)cc3C)CC2)c1
90
CHEMBL381394
CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(C(=O)Nc2c(C)noc2C)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
91
CHEMBL1968822
C/C=C\C(O)(C(=O)O[C@@H]1C2CCN(CC2)[C@@H]1C)C1CCCC1
92
CHEMBL510791
CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC1=O
93
CHEMBL251385
NC(=O)CN(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)CN(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)CN(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)CN(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)CN(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)CNC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12
94
CHEMBL500
CC(C)NCC(O)COc1cccc2[nH]ccc12
95
CHEMBL2368654
Cn1cc[n+](Cc2ccccc2)c1.F[P-](F)(F)(F)(F)F
96
CHEMBL82498
NS(=O)(=O)c1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1
97
CHEMBL1469103
COc1ccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C=C2c2ccccc2)cc1
98
CHEMBL383687
CCCC[C@H](NC(=O)O[C@@H]1C(=O)N(C(=O)c2ccno2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
99
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