smiles
string
exp_mean [nM]
float64
y
float64
cliff_mol
int64
activity_value
float64
protein_sequence
null
chembl_id
string
task
string
__index_level_0__
int64
Cc1n[nH]c2ccc(-c3cccnc3)cc12
25,118.86
-4.4
0
4.6
null
CHEMBL1862
CHEMBL1862_Ki
379
CN(C)c1c(NC(=O)c2c(F)cccc2F)cccc1-c1nc2sccn2c1-c1ccnc(Nc2cccc(N3CCOCC3)c2)n1
501.19
-2.700002
0
6.299998
null
CHEMBL1862
CHEMBL1862_Ki
380
CCN(CCN)C(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
1,584.89
-3.199999
0
5.800001
null
CHEMBL1862
CHEMBL1862_Ki
381
CN(C)c1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc(NS(=O)(=O)c3ccc(N)cc3)n2)cc1
1,258.93
-3.100002
0
5.899998
null
CHEMBL1862
CHEMBL1862_Ki
382
CCCNC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1
501.19
-2.700002
0
6.299998
null
CHEMBL1862
CHEMBL1862_Ki
383
CN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
3.981
-0.599992
0
8.400008
null
CHEMBL1862
CHEMBL1862_Ki
384
O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(-c3ccc(CO)cc3)s1)CC2
1,584.89
-3.199999
0
5.800001
null
CHEMBL1862
CHEMBL1862_Ki
385
CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1
79.43
-1.899985
0
7.100015
null
CHEMBL1862
CHEMBL1862_Ki
386
Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)cncc21
316.23
-2.500003
0
6.499997
null
CHEMBL1862
CHEMBL1862_Ki
387
Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
3.162
-0.499962
0
8.500038
null
CHEMBL1862
CHEMBL1862_Ki
388
Cc1ccc(NCc2ccc(-c3ccc(F)cc3)nc2)cc1
1,995.26
-3.299999
0
5.700001
null
CHEMBL1862
CHEMBL1862_Ki
389
Cc1cc2cc(-c3csc4c(-c5cccc(S(C)(=O)=O)c5)cnc(N)c34)ccc2[nH]1
3.981
-0.599992
0
8.400008
null
CHEMBL1862
CHEMBL1862_Ki
390
CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Cl
7.943
-0.899985
0
8.100015
null
CHEMBL1862
CHEMBL1862_Ki
392
O=C(Nc1cnc2[nH]cc(-c3ccccc3)c2c1)c1cccc(F)c1F
251.19
-2.400002
0
6.599998
null
CHEMBL1862
CHEMBL1862_Ki
393
CC(C)n1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
69
-1.838849
1
7.161151
null
CHEMBL1862
CHEMBL1862_Ki
394
COc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
750
-2.875061
0
6.124939
null
CHEMBL1862
CHEMBL1862_Ki
395
CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
1,600
-3.20412
0
5.79588
null
CHEMBL1862
CHEMBL1862_Ki
396
CC(C)n1nc(-c2cnc3ccccc3c2)c2c(N)ncnc21
1,600
-3.20412
1
5.79588
null
CHEMBL1862
CHEMBL1862_Ki
397
CC(C)n1nc(-c2cc3c(Cl)cccc3[nH]2)c2c(N)ncnc21
280
-2.447158
0
6.552842
null
CHEMBL1862
CHEMBL1862_Ki
398
COc1ccc(-c2nn(CC3CCNCC3)c3ncnc(N)c23)cc1C
5,500
-3.740363
0
5.259637
null
CHEMBL1862
CHEMBL1862_Ki
399
COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
4,600
-3.662758
0
5.337242
null
CHEMBL1862
CHEMBL1862_Ki
400
Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
10,000
-4
0
5
null
CHEMBL1862
CHEMBL1862_Ki
401
C(=C\n1ncc2c(NCCc3ccccc3)ncnc21)\c1ccccc1
9,750
-3.989005
0
5.010995
null
CHEMBL1862
CHEMBL1862_Ki
402
ClC(Cn1ncc2c(NCc3ccccc3Br)ncnc21)c1ccc(Br)cc1
1,343
-3.128076
1
5.871924
null
CHEMBL1862
CHEMBL1862_Ki
403
Fc1ccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)cc1F
2,710
-3.432969
1
5.567031
null
CHEMBL1862
CHEMBL1862_Ki
404
Clc1ccccc1CNc1ncnc2c1cnn2CC(Cl)c1ccc(Br)cc1
3.5
-0.544068
1
8.455932
null
CHEMBL1862
CHEMBL1862_Ki
405
ClC(Cn1ncc2c(Nc3ccccc3)ncnc21)c1ccc(Br)cc1
610
-2.78533
0
6.21467
null
CHEMBL1862
CHEMBL1862_Ki
406
Fc1cccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Br)cc2)c1
45.5
-1.658011
1
7.341989
null
CHEMBL1862
CHEMBL1862_Ki
407
CCCCNc1nc(SCC)nc2c1cnn2CC(Cl)c1ccccc1
320
-2.50515
1
6.49485
null
CHEMBL1862
CHEMBL1862_Ki
408
CSc1nc(Nc2cccc(O)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
150
-2.176091
0
6.823909
null
CHEMBL1862
CHEMBL1862_Ki
411
CC(C)Sc1nc(Nc2cccc(O)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
120
-2.079181
0
6.920819
null
CHEMBL1862
CHEMBL1862_Ki
412
Oc1cccc(Nc2nc(SC3CCCC3)nc3c2cnn3CC(Cl)c2ccccc2)c1
150
-2.176091
0
6.823909
null
CHEMBL1862
CHEMBL1862_Ki
413
ClC(Cn1ncc2c(Nc3cccc(Br)c3)nc(SCCN3CCOCC3)nc21)c1ccccc1
120
-2.079181
0
6.920819
null
CHEMBL1862
CHEMBL1862_Ki
414
O=C(CCCCCC(=O)N1CCC[C@@H]1c1ccco1)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1
730
-2.863323
0
6.136677
null
CHEMBL1862
CHEMBL1862_Ki
416
C[C@@H](NC(=O)CCCCCC(=O)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1)c1ccco1
1,200
-3.079181
0
5.920819
null
CHEMBL1862
CHEMBL1862_Ki
417
Clc1ccccc1-c1ccc2cc(Nc3ncccn3)ncc2c1
139
-2.143015
1
6.856985
null
CHEMBL1862
CHEMBL1862_Ki
419
Clc1ccccc1-c1ccc2cc(Nc3ccccn3)ncc2c1
7
-0.845098
1
8.154902
null
CHEMBL1862
CHEMBL1862_Ki
420
CNc1cc2ccc(-c3cc(F)ccc3Cl)cc2cn1
416
-2.619093
0
6.380907
null
CHEMBL1862
CHEMBL1862_Ki
422
COc1ccc(Cl)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
2
-0.30103
1
8.69897
null
CHEMBL1862
CHEMBL1862_Ki
423
Cc1ccc(F)cc1-c1ccc2cc(N)ncc2c1
440
-2.643453
0
6.356547
null
CHEMBL1862
CHEMBL1862_Ki
424
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CCCC3)ncc2c1
12
-1.079181
1
7.920819
null
CHEMBL1862
CHEMBL1862_Ki
426
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CCCCC3)ncc2c1
39
-1.591065
1
7.408935
null
CHEMBL1862
CHEMBL1862_Ki
427
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)c3ccccc3)ncc2c1
41
-1.612784
1
7.387216
null
CHEMBL1862
CHEMBL1862_Ki
428
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)c3ccc(F)cc3)ncc2c1
26
-1.414973
1
7.585027
null
CHEMBL1862
CHEMBL1862_Ki
429
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3(F)CC3)ncc2c1
15
-1.176091
1
7.823909
null
CHEMBL1862
CHEMBL1862_Ki
430
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3(C)CC3)ncc2c1
50
-1.69897
1
7.30103
null
CHEMBL1862
CHEMBL1862_Ki
431
Nc1ccc(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cn1
1
-0
1
9
null
CHEMBL1862
CHEMBL1862_Ki
434
N#Cc1ncc(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
0.9
0.045757
1
9.045757
null
CHEMBL1862
CHEMBL1862_Ki
436
Cc1c(Cl)cccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
1
-0
1
9
null
CHEMBL1862
CHEMBL1862_Ki
437
Cc1cc(F)ccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
0.3
0.522879
1
9.522879
null
CHEMBL1862
CHEMBL1862_Ki
438
Cc1cc(Cl)ccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
1
-0
1
9
null
CHEMBL1862
CHEMBL1862_Ki
439
COc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
0.6
0.221849
1
9.221849
null
CHEMBL1862
CHEMBL1862_Ki
440
CC(C)Oc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
0.4
0.39794
0
9.39794
null
CHEMBL1862
CHEMBL1862_Ki
441
Cc1ccncc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
0.03
1.522879
1
10.522879
null
CHEMBL1862
CHEMBL1862_Ki
442
Cn1cc(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cn1
3
-0.477121
1
8.522879
null
CHEMBL1862
CHEMBL1862_Ki
443
Cc1n[nH]c(C)c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
3
-0.477121
0
8.522879
null
CHEMBL1862
CHEMBL1862_Ki
444
O=C(Nc1cc2ccc(-c3cc(O)ccc3Cl)cc2cn1)C1CC1
0.04
1.39794
1
10.39794
null
CHEMBL1862
CHEMBL1862_Ki
445
Cc1cc(F)c(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
0.5
0.30103
1
9.30103
null
CHEMBL1862
CHEMBL1862_Ki
446
Cc1ccc(F)cc1-c1ccc2cc(/N=C3/NC(C)(C)CO3)ncc2c1
213
-2.32838
0
6.67162
null
CHEMBL1862
CHEMBL1862_Ki
447
O=C(Nc1cc2ccc(N3CCCC3)cc2cn1)C1CC1
17
-1.230449
1
7.769551
null
CHEMBL1862
CHEMBL1862_Ki
448
O=C(Nc1cc2ccc(C3CCCCC3)cc2cn1)C1CC1
2
-0.30103
1
8.69897
null
CHEMBL1862
CHEMBL1862_Ki
449
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CCN(C)CC3)ncc2c1
1
-0
1
9
null
CHEMBL1862
CHEMBL1862_Ki
453
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)c3ccncc3)ncc2c1
7
-0.845098
1
8.154902
null
CHEMBL1862
CHEMBL1862_Ki
454
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)c3ccccc3F)ncc2c1
86
-1.934498
1
7.065502
null
CHEMBL1862
CHEMBL1862_Ki
455
Cc1cccnc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
0.1
1
1
10
null
CHEMBL1862
CHEMBL1862_Ki
457
O=C(Nc1cc2ccc(N3CCNCC3)cc2cn1)C1CC1
238
-2.376577
1
6.623423
null
CHEMBL1862
CHEMBL1862_Ki
461
Cn1c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cccc1=O
16
-1.20412
1
7.79588
null
CHEMBL1862
CHEMBL1862_Ki
462
CC(=O)Nc1cc2ccc(-c3cc(F)ccc3C)cc2cn1
0.3
0.522879
0
9.522879
null
CHEMBL1862
CHEMBL1862_Ki
463
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)CC(F)(F)F)ncc2c1
3
-0.477121
1
8.522879
null
CHEMBL1862
CHEMBL1862_Ki
464
COCC(=O)Nc1cc2ccc(-c3cc(F)ccc3C)cc2cn1
0.3
0.522879
0
9.522879
null
CHEMBL1862
CHEMBL1862_Ki
466
COc1cccc(C#N)c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
3
-0.477121
1
8.522879
null
CHEMBL1862
CHEMBL1862_Ki
468
O=C(Nc1cc2ccc(-c3ccccn3)cc2cn1)C1CC1
2
-0.30103
1
8.69897
null
CHEMBL1862
CHEMBL1862_Ki
469
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)CN(C)C)ncc2c1
1
-0
1
9
null
CHEMBL1862
CHEMBL1862_Ki
470
CCn1nccc1C(=O)Nc1cc2ccc(-c3cc(F)ccc3C)cc2cn1
34.2
-1.534026
0
7.465974
null
CHEMBL1862
CHEMBL1862_Ki
471
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)c3cccc(F)c3)ncc2c1
58
-1.763428
0
7.236572
null
CHEMBL1862
CHEMBL1862_Ki
472
COc1ccccc1C(=O)Nc1cc2ccc(-c3cc(F)ccc3C)cc2cn1
132
-2.120574
0
6.879426
null
CHEMBL1862
CHEMBL1862_Ki
473
COc1cccc(C(=O)Nc2cc3ccc(-c4cc(F)ccc4C)cc3cn2)c1
360
-2.556303
0
6.443697
null
CHEMBL1862
CHEMBL1862_Ki
474
O=C(Nc1cc2ccc(-c3cccc4[nH]ccc34)cc2cn1)C1CC1
0.3
0.522879
1
9.522879
null
CHEMBL1862
CHEMBL1862_Ki
475
N#Cc1cc(F)c(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
0.07
1.154902
1
10.154902
null
CHEMBL1862
CHEMBL1862_Ki
476
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C(C)C)ncc2c1
9
-0.954243
1
8.045757
null
CHEMBL1862
CHEMBL1862_Ki
479
O=C(Nc1cc2ccc(-c3cncnc3)cc2cn1)C1CC1
4
-0.60206
1
8.39794
null
CHEMBL1862
CHEMBL1862_Ki
480
Cc1cc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)cn1
0.7
0.154902
1
9.154902
null
CHEMBL1862
CHEMBL1862_Ki
481
O=C(Nc1cc2ccc(-c3cc[nH]n3)cc2cn1)C1CC1
0.5
0.30103
1
9.30103
null
CHEMBL1862
CHEMBL1862_Ki
483
Cc1ncc(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
0.7
0.154902
1
9.154902
null
CHEMBL1862
CHEMBL1862_Ki
484
Cn1ccc(=O)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1
42
-1.623249
1
7.376751
null
CHEMBL1862
CHEMBL1862_Ki
485
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C(F)(F)F)ncc2c1
33
-1.518514
1
7.481486
null
CHEMBL1862
CHEMBL1862_Ki
486
N#Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
0.2
0.69897
1
9.69897
null
CHEMBL1862
CHEMBL1862_Ki
487
N#Cc1ccc(Cl)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
0.9
0.045757
1
9.045757
null
CHEMBL1862
CHEMBL1862_Ki
488
N#Cc1cc(F)ccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
0.06
1.221849
1
10.221849
null
CHEMBL1862
CHEMBL1862_Ki
489
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)C(F)F)ncc2c1
1
-0
1
9
null
CHEMBL1862
CHEMBL1862_Ki
490
Cc1ccc(F)cc1-c1ccc2cc(NS(C)(=O)=O)ncc2c1
27
-1.431364
0
7.568636
null
CHEMBL1862
CHEMBL1862_Ki
491
Cc1ccc(F)cc1-c1ccc2cc(NS(=O)(=O)C3CC3)ncc2c1
42
-1.623249
0
7.376751
null
CHEMBL1862
CHEMBL1862_Ki
492
CNC(=O)Nc1cc2ccc(-c3cc(F)ccc3C)cc2cn1
0.1
1
0
10
null
CHEMBL1862
CHEMBL1862_Ki
493
O=C(Nc1cc2ccc(Nc3ccccc3)cc2cn1)C1CC1
1
-0
1
9
null
CHEMBL1862
CHEMBL1862_Ki
494
Cc1ccc(C(F)(F)F)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
20
-1.30103
0
7.69897
null
CHEMBL1862
CHEMBL1862_Ki
497
Cc1ccc(N(C)C)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
1
-0
1
9
null
CHEMBL1862
CHEMBL1862_Ki
498
Cc1cnccc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
2
-0.30103
1
8.69897
null
CHEMBL1862
CHEMBL1862_Ki
499
Cc1ccc(F)cc1-c1ccc2cc(NC(=O)N(C)C)ncc2c1
3
-0.477121
1
8.522879
null
CHEMBL1862
CHEMBL1862_Ki
500
Cc1ccnc(C)c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
0.3
0.522879
1
9.522879
null
CHEMBL1862
CHEMBL1862_Ki
501
Cc1ncnc(C)c1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
2
-0.30103
1
8.69897
null
CHEMBL1862
CHEMBL1862_Ki
502