molecule_chembl_id
stringlengths 7
13
| target_chembl_id
stringlengths 9
13
| standard_relation
stringclasses 8
values | standard_value
float64 -700,000,000
399,999,999,999,999,930,000B
⌀ | standard_units
stringlengths 1
60
⌀ | standard_flag
int64 0
1
| standard_type
stringlengths 1
61
⌀ | assay_type
stringclasses 6
values | relationship_type
stringclasses 6
values | confidence_score
int64 0
9
|
|---|---|---|---|---|---|---|---|---|---|
CHEMBL68920 | CHEMBL203 | = | 300 | nM | 1 | IC50 | F | D | 9 |
CHEMBL68920 | CHEMBL1824 | = | 300 | nM | 1 | IC50 | F | D | 9 |
CHEMBL68920 | CHEMBL203 | = | 7,820 | nM | 1 | IC50 | F | D | 9 |
CHEMBL68920 | CHEMBL1824 | = | 2,500 | nM | 1 | IC50 | F | D | 9 |
CHEMBL69960 | CHEMBL203 | = | 170 | nM | 1 | IC50 | B | H | 8 |
CHEMBL69960 | CHEMBL1913 | > | 20,000 | nM | 1 | IC50 | B | H | 8 |
CHEMBL69960 | CHEMBL279 | > | 20,000 | nM | 1 | IC50 | B | H | 8 |
CHEMBL69960 | CHEMBL203 | = | 40 | nM | 1 | IC50 | F | D | 9 |
CHEMBL69960 | CHEMBL1824 | = | 400 | nM | 1 | IC50 | F | D | 9 |
CHEMBL69960 | CHEMBL203 | = | 440 | nM | 1 | IC50 | F | D | 9 |
CHEMBL69960 | CHEMBL1824 | = | 1,210 | nM | 1 | IC50 | F | D | 9 |
CHEMBL14377 | CHEMBL2362975 | = | 6.8 | null | 1 | LogP | P | U | 0 |
CHEMBL14042 | CHEMBL2362975 | = | 7.15 | null | 1 | LogP | P | U | 0 |
CHEMBL170061 | CHEMBL5076 | = | 9 | nM | 1 | Ki | B | D | 9 |
CHEMBL172437 | CHEMBL5076 | = | 90 | nM | 1 | Ki | B | D | 9 |
CHEMBL27759 | CHEMBL394 | = | 5,400 | nM | 1 | IC50 | F | N | 1 |
CHEMBL78569 | CHEMBL614409 | = | 0.1 | ug.mL-1 | 1 | MIC | F | N | 1 |
CHEMBL78569 | CHEMBL354 | = | 1.56 | ug.mL-1 | 1 | MIC | F | N | 1 |
CHEMBL78569 | CHEMBL352 | = | 0.78 | ug.mL-1 | 1 | MIC | F | N | 1 |
CHEMBL78569 | CHEMBL352 | = | 19 | mg.kg-1 | 1 | ED50 | F | N | 1 |
CHEMBL78569 | CHEMBL352 | = | 2.4 | null | 0 | Log CFU | F | N | 1 |
CHEMBL78569 | CHEMBL2362975 | = | 1.102 | null | 1 | CLogP | P | U | 0 |
CHEMBL309514 | CHEMBL614409 | = | 0.1 | ug.mL-1 | 1 | MIC | F | N | 1 |
CHEMBL309514 | CHEMBL354 | = | 6.25 | ug.mL-1 | 1 | MIC | F | N | 1 |
CHEMBL309514 | CHEMBL352 | = | 0.39 | ug.mL-1 | 1 | MIC | F | N | 1 |
CHEMBL309514 | CHEMBL352 | > | 20 | mg.kg-1 | 1 | ED50 | F | N | 1 |
CHEMBL309514 | CHEMBL2362975 | = | 2.215 | null | 1 | CLogP | P | U | 0 |
CHEMBL118232 | CHEMBL361 | = | 50 | ug ml-1 | 0 | MFC | F | N | 1 |
CHEMBL300266 | CHEMBL3735 | = | 6,000 | nM | 1 | IC50 | B | H | 8 |
CHEMBL174142 | CHEMBL375 | null | null | null | 0 | HD50 | F | N | 1 |
CHEMBL174142 | CHEMBL1907607 | > | 30,000 | nM | 1 | IC50 | B | D | 5 |
CHEMBL330643 | CHEMBL3974 | = | 734 | nM | 1 | IC50 | B | D | 9 |
CHEMBL369583 | CHEMBL244 | = | 1.3 | nM | 1 | Ki | B | H | 8 |
CHEMBL369583 | CHEMBL204 | = | 2,670 | nM | 1 | Ki | B | H | 8 |
CHEMBL369583 | CHEMBL3769 | = | 18 | nM | 1 | Ki | B | D | 9 |
CHEMBL369583 | CHEMBL372 | null | null | null | 0 | PT | F | N | 1 |
CHEMBL176744 | CHEMBL244 | = | 2 | nM | 1 | Ki | B | H | 8 |
CHEMBL176744 | CHEMBL204 | = | 870 | nM | 1 | Ki | B | H | 8 |
CHEMBL176744 | CHEMBL3769 | = | 16 | nM | 1 | Ki | B | D | 9 |
CHEMBL367476 | CHEMBL244 | = | 3.3 | nM | 1 | Ki | B | H | 8 |
CHEMBL367476 | CHEMBL204 | = | 2,300 | nM | 1 | Ki | B | H | 8 |
CHEMBL367476 | CHEMBL3769 | = | 13 | nM | 1 | Ki | B | D | 9 |
CHEMBL544033 | CHEMBL376 | = | 1 | % | 0 | Glycaemia evolution | F | N | 1 |
CHEMBL544033 | CHEMBL376 | = | -4 | % | 0 | Glycaemia evolution | F | N | 1 |
CHEMBL544033 | CHEMBL376 | = | -11 | % | 0 | Glycaemia evolution | F | N | 1 |
CHEMBL544033 | CHEMBL376 | = | -21 | % | 0 | Glycaemia evolution | F | N | 1 |
CHEMBL38057 | CHEMBL4566 | = | 9.5 | nM | 0 | Binding affinity | B | H | 8 |
CHEMBL38057 | CHEMBL4631 | = | 244 | nM | 0 | Binding affinity | B | H | 8 |
CHEMBL35326 | CHEMBL4566 | = | 4.7 | nM | 0 | Binding affinity | B | H | 8 |
CHEMBL35326 | CHEMBL4631 | = | 5,000 | nM | 0 | Binding affinity | B | H | 8 |
CHEMBL446612 | CHEMBL3354 | = | 227,000 | nM | 1 | IC50 | B | D | 9 |
CHEMBL446612 | CHEMBL3354 | = | 60 | % | 1 | Inhibition | B | D | 9 |
CHEMBL108417 | CHEMBL2014 | = | 1,062 | nM | 1 | Ki | B | H | 8 |
CHEMBL108417 | CHEMBL233 | = | 10,620 | nM | 1 | Ki | B | H | 8 |
CHEMBL108417 | CHEMBL237 | = | 4,099 | nM | 1 | Ki | B | H | 8 |
CHEMBL108417 | CHEMBL236 | = | 39,120 | nM | 1 | Ki | B | H | 8 |
CHEMBL108417 | CHEMBL2014 | null | null | null | 0 | Activity | F | H | 8 |
CHEMBL322717 | CHEMBL2014 | = | 1,016 | nM | 1 | Ki | B | H | 8 |
CHEMBL322717 | CHEMBL233 | = | 1,591 | nM | 1 | Ki | B | H | 8 |
CHEMBL322717 | CHEMBL237 | = | 1,945 | nM | 1 | Ki | B | H | 8 |
CHEMBL322717 | CHEMBL236 | = | 4,978 | nM | 1 | Ki | B | H | 8 |
CHEMBL322717 | CHEMBL2014 | null | null | null | 0 | Activity | F | H | 8 |
CHEMBL76383 | CHEMBL364 | = | 73,500 | nM | 1 | IC50 | F | N | 1 |
CHEMBL170335 | CHEMBL252 | = | 65,000 | nM | 1 | IC50 | B | H | 8 |
CHEMBL170335 | CHEMBL1785 | = | 21,000 | nM | 1 | IC50 | B | H | 8 |
CHEMBL170335 | CHEMBL252 | = | 62,000 | nM | 1 | IC50 | B | H | 8 |
CHEMBL170335 | CHEMBL1785 | = | 41,000 | nM | 1 | IC50 | B | H | 8 |
CHEMBL69638 | CHEMBL258 | = | 140 | nM | 1 | IC50 | B | D | 9 |
CHEMBL69638 | CHEMBL258 | = | 1,180 | nM | 1 | IC50 | B | D | 9 |
CHEMBL69638 | CHEMBL258 | = | 1,200 | nM | 1 | IC50 | B | D | 9 |
CHEMBL69638 | CHEMBL258 | > | 10,000 | nM | 1 | IC50 | B | D | 9 |
CHEMBL69638 | CHEMBL267 | > | 1,000 | nM | 1 | IC50 | B | D | 9 |
CHEMBL69638 | CHEMBL279 | = | 7,100 | nM | 1 | IC50 | B | D | 9 |
CHEMBL69638 | CHEMBL4128 | = | 3,400 | nM | 1 | IC50 | B | D | 9 |
CHEMBL430460 | CHEMBL3464 | = | 54 | % | 1 | Inhibition | B | H | 8 |
CHEMBL430460 | CHEMBL3048 | = | 27 | % | 1 | Inhibition | B | H | 8 |
CHEMBL430460 | CHEMBL4802 | = | 25 | % | 1 | Inhibition | B | H | 8 |
CHEMBL75193 | CHEMBL4561 | = | 759 | nM | 1 | IC50 | B | H | 8 |
CHEMBL73378 | CHEMBL4561 | > | 1,000 | nM | 1 | IC50 | B | H | 8 |
CHEMBL68964 | CHEMBL1855 | = | 28,000 | nM | 1 | Ki | B | H | 8 |
CHEMBL290801 | CHEMBL254 | > | 8,000 | nM | 1 | Ki | B | H | 8 |
CHEMBL65614 | CHEMBL1855 | = | 5 | nM | 1 | IC50 | B | D | 9 |
CHEMBL292773 | CHEMBL1855 | = | 3 | nM | 1 | IC50 | B | D | 9 |
CHEMBL443325 | CHEMBL2094250 | = | 190 | nM | 1 | IC50 | B | H | 4 |
CHEMBL443325 | CHEMBL4607 | = | 23 | nM | 1 | IC50 | B | H | 8 |
CHEMBL443325 | CHEMBL374 | = | 460 | nM | 1 | EC50 | F | N | 1 |
CHEMBL385063 | CHEMBL2094250 | = | 683 | nM | 1 | IC50 | B | H | 4 |
CHEMBL432162 | CHEMBL2094250 | = | 5.2 | nM | 1 | IC50 | B | H | 4 |
CHEMBL432162 | CHEMBL376 | = | -97 | % | 1 | Inhibition | F | N | 1 |
CHEMBL432162 | CHEMBL612558 | = | -22,669 | null | 0 | AUC | A | U | 0 |
CHEMBL432162 | CHEMBL2362975 | = | 3.888 | null | 1 | LogP | P | U | 0 |
CHEMBL432162 | CHEMBL2362975 | = | 0.49 | null | 1 | LogD | P | U | 0 |
CHEMBL540596 | CHEMBL2871 | = | 6.5 | nM | 1 | IC50 | B | D | 9 |
CHEMBL540596 | CHEMBL298 | = | 26.75 | nM | 1 | IC50 | B | H | 8 |
CHEMBL75225 | CHEMBL2421 | = | -6.28 | null | 0 | Log 1/K | B | H | 8 |
CHEMBL75225 | CHEMBL3305 | = | -5.32 | null | 0 | Log 1/K | B | H | 8 |
CHEMBL440283 | CHEMBL2421 | = | -5 | null | 0 | Log 1/K | B | H | 8 |
CHEMBL440283 | CHEMBL3305 | = | -9.176 | null | 0 | Log 1/K | B | H | 8 |
CHEMBL408706 | CHEMBL2421 | = | -5 | null | 0 | Log 1/K | B | H | 8 |
CHEMBL408706 | CHEMBL3305 | = | -6.36 | null | 0 | Log 1/K | B | H | 8 |