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
|
|---|---|---|---|---|---|---|---|---|---|
CHEMBL166062 | CHEMBL612545 | = | 1,650 | nM | 1 | IC50 | F | U | 0 |
CHEMBL166062 | CHEMBL614213 | = | 1,185 | nM | 1 | IC50 | F | N | 1 |
CHEMBL166062 | CHEMBL386 | = | 635 | nM | 1 | IC50 | F | N | 1 |
CHEMBL166062 | CHEMBL386 | = | 609 | nM | 1 | IC50 | F | N | 1 |
CHEMBL166062 | CHEMBL3879801 | = | 8,760 | nM | 1 | IC50 | F | N | 1 |
CHEMBL166062 | CHEMBL612545 | = | 1,020 | null | 0 | Average | F | U | 0 |
CHEMBL166062 | CHEMBL612558 | = | 8.3 | null | 0 | Toxicity ratio | A | U | 0 |
CHEMBL163792 | CHEMBL612545 | = | 2,493 | nM | 1 | IC50 | F | U | 0 |
CHEMBL163792 | CHEMBL614213 | = | 1,939 | nM | 1 | IC50 | F | N | 1 |
CHEMBL163792 | CHEMBL386 | = | 544 | nM | 1 | IC50 | F | N | 1 |
CHEMBL163792 | CHEMBL386 | = | 554 | nM | 1 | IC50 | F | N | 1 |
CHEMBL163792 | CHEMBL3879801 | > | 25,000 | nM | 1 | IC50 | F | N | 1 |
CHEMBL163792 | CHEMBL612545 | = | 1,380 | null | 0 | Average | F | U | 0 |
CHEMBL163792 | CHEMBL612558 | > | 20 | null | 0 | Toxicity ratio | A | U | 0 |
CHEMBL556829 | CHEMBL612545 | = | 218 | nM | 1 | IC50 | F | U | 0 |
CHEMBL1203068 | CHEMBL2094125 | = | 5.14 | nM | 1 | IC50 | F | D | 5 |
CHEMBL1203068 | CHEMBL2362975 | > | 10,000 | ug.mL-1 | 1 | Solubility | P | U | 0 |
CHEMBL1203068 | CHEMBL372 | = | 0.16 | nM | 1 | IC50 | F | N | 1 |
CHEMBL1203068 | CHEMBL372 | = | 0.04 | nM | 1 | IC50 | F | N | 1 |
CHEMBL1203068 | CHEMBL612558 | = | 38.8 | % | 0 | Activity | A | U | 0 |
CHEMBL1203068 | CHEMBL612558 | = | 2.867 | hr | 1 | T1/2 | A | U | 0 |
CHEMBL112418 | CHEMBL2362975 | < | 1,000 | ug.mL-1 | 1 | Solubility | P | U | 0 |
CHEMBL112418 | CHEMBL372 | = | 0.41 | nM | 1 | IC50 | F | N | 1 |
CHEMBL1203045 | CHEMBL2362975 | = | 5,000 | ug.mL-1 | 1 | Solubility | P | U | 0 |
CHEMBL1203045 | CHEMBL372 | = | 5.33 | nM | 1 | IC50 | F | N | 1 |
CHEMBL6202 | CHEMBL5136 | = | 140 | nM | 1 | IC50 | F | H | 8 |
CHEMBL18501 | CHEMBL313 | = | 1.4 | nM | 1 | IC50 | B | H | 8 |
CHEMBL18501 | CHEMBL2093870 | > | 100 | nM | 1 | IC50 | B | D | 5 |
CHEMBL18501 | CHEMBL1907610 | = | 8 | nM | 1 | IC50 | B | D | 5 |
CHEMBL18501 | CHEMBL339 | > | 100 | nM | 1 | IC50 | B | H | 8 |
CHEMBL19226 | CHEMBL313 | = | 35 | nM | 1 | IC50 | B | H | 8 |
CHEMBL19226 | CHEMBL2093870 | = | 100 | nM | 1 | IC50 | B | D | 5 |
CHEMBL19226 | CHEMBL1907610 | > | 100 | nM | 1 | IC50 | B | D | 5 |
CHEMBL19226 | CHEMBL339 | > | 100 | nM | 1 | IC50 | B | H | 8 |
CHEMBL352998 | CHEMBL372 | = | 230 | nM | 1 | IC50 | F | N | 1 |
CHEMBL354415 | CHEMBL372 | = | 12 | nM | 1 | IC50 | F | N | 1 |
CHEMBL172346 | CHEMBL372 | = | 35 | % | 1 | Inhibition | F | N | 1 |
CHEMBL265475 | CHEMBL372 | = | 5 | nM | 1 | IC50 | F | N | 1 |
CHEMBL3349798 | CHEMBL4554 | = | 199.53 | nM | 1 | Kd | B | D | 9 |
CHEMBL3349798 | CHEMBL3942 | null | null | null | 0 | pA2 | F | D | 9 |
CHEMBL3349798 | CHEMBL3154 | = | 12,589.25 | nM | 1 | Kd | F | H | 8 |
CHEMBL56 | CHEMBL273 | = | 1.1 | nM | 1 | IC50 | B | H | 8 |
CHEMBL138634 | CHEMBL2096975 | = | 28,000 | nM | 1 | Ki | B | D | 7 |
CHEMBL149771 | CHEMBL612545 | = | 18 | null | 0 | Ratio | F | U | 0 |
CHEMBL278572 | CHEMBL338 | = | 5.34 | nM | 1 | IC50 | B | H | 8 |
CHEMBL278572 | CHEMBL313 | = | 20.9 | nM | 1 | Ki | B | H | 8 |
CHEMBL177646 | CHEMBL3369 | > | 1,000 | nM | 1 | IC50 | B | H | 8 |
CHEMBL2112023 | CHEMBL3369 | = | 1,800 | nM | 1 | IC50 | B | H | 8 |
CHEMBL293680 | CHEMBL3081 | null | null | % | 0 | Inhibition | B | H | 8 |
CHEMBL293680 | CHEMBL376 | null | null | % | 0 | Inhibition | F | N | 1 |
CHEMBL293680 | CHEMBL376 | null | null | % | 0 | Inhibition | F | N | 1 |
CHEMBL431551 | CHEMBL3081 | = | 80 | % | 1 | Inhibition | B | H | 8 |
CHEMBL431551 | CHEMBL376 | null | null | % | 0 | Inhibition | F | N | 1 |
CHEMBL431551 | CHEMBL376 | null | null | % | 0 | Inhibition | F | N | 1 |
CHEMBL66644 | CHEMBL3081 | null | null | % | 0 | Inhibition | B | H | 8 |
CHEMBL66644 | CHEMBL376 | null | null | % | 0 | Inhibition | F | N | 1 |
CHEMBL304930 | CHEMBL285 | = | 97.3 | % | 1 | Inhibition | B | D | 9 |
CHEMBL304930 | CHEMBL285 | = | 15 | nM | 1 | IC50 | B | D | 9 |
CHEMBL96258 | CHEMBL352 | = | 0.0125 | ug.mL-1 | 1 | MIC | F | N | 1 |
CHEMBL96258 | CHEMBL352 | = | 0.006 | ug.mL-1 | 1 | MIC | F | N | 1 |
CHEMBL96258 | CHEMBL353 | = | 0.025 | ug.mL-1 | 1 | MIC | F | N | 1 |
CHEMBL96258 | CHEMBL362 | = | 0.05 | ug.mL-1 | 1 | MIC | F | N | 1 |
CHEMBL96258 | CHEMBL614421 | = | 0.1 | ug.mL-1 | 1 | MIC | F | N | 1 |
CHEMBL96258 | CHEMBL354 | = | 0.1 | ug.mL-1 | 1 | MIC | F | N | 1 |
CHEMBL96258 | CHEMBL354 | = | 0.1 | ug.mL-1 | 1 | MIC | F | N | 1 |
CHEMBL96258 | CHEMBL350 | = | 0.2 | ug.mL-1 | 1 | MIC | F | N | 1 |
CHEMBL96258 | CHEMBL348 | = | 0.78 | ug.mL-1 | 1 | MIC | F | N | 1 |
CHEMBL96258 | CHEMBL348 | = | 0.78 | ug.mL-1 | 1 | MIC | F | N | 1 |
CHEMBL96258 | CHEMBL375 | = | 1.9 | mg.kg-1 | 1 | ED50 | F | N | 1 |
CHEMBL96258 | CHEMBL352 | <= | 0.006 | ug.mL-1 | 1 | MIC | F | N | 1 |
CHEMBL96258 | CHEMBL352 | = | 0.2 | ug.mL-1 | 1 | MIC50 | F | N | 1 |
CHEMBL96258 | CHEMBL352 | = | 0.2 | ug.mL-1 | 1 | MIC90 | F | N | 1 |
CHEMBL38747 | CHEMBL339 | = | 170 | nM | 1 | IC50 | B | H | 8 |
CHEMBL38747 | CHEMBL273 | = | 54 | nM | 1 | IC50 | B | H | 8 |
CHEMBL38747 | CHEMBL2093870 | = | 5.4 | nM | 1 | IC50 | B | H | 4 |
CHEMBL38747 | CHEMBL375 | > | 25 | mg.kg-1 | 1 | ED50 | F | N | 1 |
CHEMBL38409 | CHEMBL339 | = | 9.2 | nM | 1 | IC50 | B | H | 8 |
CHEMBL38409 | CHEMBL273 | = | 0.76 | nM | 1 | IC50 | B | H | 8 |
CHEMBL38409 | CHEMBL2093870 | = | 0.69 | nM | 1 | IC50 | B | H | 4 |
CHEMBL38409 | CHEMBL375 | = | 11.2 | mg.kg-1 | 1 | ED50 | F | N | 1 |
CHEMBL20042 | CHEMBL1907607 | = | 0.5998 | nM | 1 | IC50 | B | D | 5 |
CHEMBL55630 | CHEMBL1907607 | = | 1,698.24 | nM | 1 | IC50 | B | D | 5 |
CHEMBL291627 | CHEMBL2362975 | = | 8.46 | null | 0 | pKa | P | U | 0 |
CHEMBL308649 | CHEMBL243 | = | 8.5 | nM | 1 | Ki | B | D | 9 |
CHEMBL308649 | CHEMBL378 | = | 1,400 | nM | 1 | IC90 | F | N | 1 |
CHEMBL308649 | CHEMBL243 | = | 165 | null | 0 | Ratio | F | D | 9 |
CHEMBL253144 | CHEMBL2421 | = | 7.881 | null | 0 | Log 1/K | B | H | 8 |
CHEMBL253144 | CHEMBL3305 | = | 7.204 | null | 0 | Log 1/K | B | H | 8 |
CHEMBL27769 | CHEMBL2421 | = | 5.92 | null | 0 | Log 1/K | B | H | 8 |
CHEMBL27769 | CHEMBL3305 | = | 9.74 | null | 0 | Log 1/K | B | H | 8 |
CHEMBL87562 | CHEMBL1929 | = | 330 | nM | 1 | Ki | B | H | 8 |
CHEMBL64616 | CHEMBL1929 | = | 30,500 | nM | 1 | IC50 | B | H | 8 |
CHEMBL64616 | CHEMBL1929 | = | 32,100 | nM | 1 | Ki | B | H | 8 |
CHEMBL108102 | CHEMBL243 | = | 42 | nM | 1 | IC50 | B | D | 9 |
CHEMBL108102 | CHEMBL243 | = | 0.049 | uM | 0 | ED50 | B | D | 9 |
CHEMBL108102 | CHEMBL243 | = | 1 | uM | 0 | ED90 | B | D | 9 |
CHEMBL322033 | CHEMBL243 | > | 1,000 | nM | 1 | IC50 | B | D | 9 |
CHEMBL322033 | CHEMBL243 | null | null | null | 0 | ED50 | B | H | 8 |
CHEMBL322033 | CHEMBL243 | null | null | null | 0 | ED90 | B | H | 8 |
CHEMBL121627 | CHEMBL4426 | = | 8 | nM | 1 | IC50 | B | H | 8 |
Subsets and Splits