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
|
|---|---|---|---|---|---|---|---|---|---|
CHEMBL296415 | CHEMBL612545 | = | 84 | % | 0 | TGI | F | U | 0 |
CHEMBL64310 | CHEMBL375 | = | 9 | % | 0 | Lysis | F | N | 1 |
CHEMBL9650 | CHEMBL243 | = | 30 | ug.mL-1 | 1 | IC50 | B | H | 8 |
CHEMBL273396 | CHEMBL243 | = | 93 | ug.mL-1 | 1 | IC50 | B | H | 8 |
CHEMBL297654 | CHEMBL2094256 | = | 37.15 | nM | 1 | Kd | F | H | 4 |
CHEMBL300191 | CHEMBL2094256 | = | 27.54 | nM | 1 | Kd | F | H | 4 |
CHEMBL79591 | CHEMBL2094134 | = | 5,300 | nM | 1 | IC50 | B | D | 5 |
CHEMBL86971 | CHEMBL243 | = | 0.8 | nM | 1 | Ki | B | H | 8 |
CHEMBL86971 | CHEMBL243 | = | 98,000,000 | M-1 min-1 | 0 | K inact/Ki | B | H | 8 |
CHEMBL86971 | CHEMBL614806 | = | 10.9 | nM | 1 | IC50 | F | N | 1 |
CHEMBL312911 | CHEMBL243 | = | 2 | M-1 min-1 | 0 | K inact/Ki | B | H | 8 |
CHEMBL312911 | CHEMBL614806 | = | 20 | nM | 1 | IC50 | F | N | 1 |
CHEMBL310746 | CHEMBL369 | = | 3.85 | null | 0 | pD2 | F | N | 1 |
CHEMBL310746 | CHEMBL369 | = | 4.6 | null | 0 | pD2 | F | N | 1 |
CHEMBL310746 | CHEMBL376 | = | 6.4 | null | 0 | pD2 | F | N | 1 |
CHEMBL78855 | CHEMBL2095197 | = | 5,200 | nM | 1 | IC50 | B | H | 6 |
CHEMBL21521 | CHEMBL3027 | = | 300 | nM | 1 | Kd | B | H | 8 |
CHEMBL21521 | CHEMBL2111438 | null | null | null | 0 | Activity | F | D | 5 |
CHEMBL21521 | CHEMBL614031 | ~ | 1,300 | nM | 1 | EC50 | F | N | 1 |
CHEMBL322685 | CHEMBL376 | = | 50 | % | 0 | Protection | F | N | 1 |
CHEMBL322685 | CHEMBL376 | = | 55 | % | 0 | Protection | F | N | 1 |
CHEMBL322685 | CHEMBL376 | = | 25 | % | 0 | Protection | F | N | 1 |
CHEMBL322685 | CHEMBL376 | = | 37 | % | 0 | Protection | F | N | 1 |
CHEMBL322685 | CHEMBL376 | = | 4 | % | 0 | Protection | F | N | 1 |
CHEMBL15928 | CHEMBL214 | = | 72 | nM | 1 | Ki | B | D | 9 |
CHEMBL15928 | CHEMBL1983 | = | 0.7 | nM | 1 | Ki | B | D | 9 |
CHEMBL15928 | CHEMBL1898 | = | 0.14 | nM | 1 | Ki | B | D | 9 |
CHEMBL15928 | CHEMBL1898 | null | null | null | 0 | Intrinsic activity | F | H | 8 |
CHEMBL312763 | CHEMBL374 | = | 340 | nM | 1 | IC50 | F | N | 1 |
CHEMBL169084 | CHEMBL283 | = | 13 | nM | 1 | Ki | B | H | 8 |
CHEMBL169084 | CHEMBL332 | = | 13 | nM | 1 | Ki | B | H | 8 |
CHEMBL169084 | CHEMBL321 | < | 1 | nM | 1 | Ki | B | H | 8 |
CHEMBL1160562 | CHEMBL2096677 | = | 6,000 | nM | 1 | Kd | B | H | 4 |
CHEMBL76526 | CHEMBL383 | = | 630 | nM | 1 | IC50 | F | N | 1 |
CHEMBL76526 | CHEMBL375 | null | null | null | 0 | Symptoms | F | N | 1 |
CHEMBL302455 | CHEMBL3332 | = | 1 | nM | 1 | IC50 | B | H | 8 |
CHEMBL302455 | CHEMBL332 | > | 5,000 | nM | 1 | Ki | B | H | 8 |
CHEMBL302455 | CHEMBL333 | = | 435 | nM | 1 | Ki | B | H | 8 |
CHEMBL302455 | CHEMBL321 | > | 2,000 | nM | 1 | Ki | B | H | 8 |
CHEMBL302455 | CHEMBL3706 | = | 9,100 | nM | 1 | IC50 | F | D | 9 |
CHEMBL60373 | CHEMBL3332 | < | 1 | nM | 1 | IC50 | B | H | 8 |
CHEMBL60373 | CHEMBL332 | > | 5,000 | nM | 1 | Ki | B | H | 8 |
CHEMBL60373 | CHEMBL333 | = | 482 | nM | 1 | Ki | B | H | 8 |
CHEMBL60373 | CHEMBL321 | > | 2,000 | nM | 1 | Ki | B | H | 8 |
CHEMBL60373 | CHEMBL3706 | = | 2,650 | nM | 1 | IC50 | F | D | 9 |
CHEMBL79902 | CHEMBL2093863 | = | 4 | nM | 1 | IC50 | B | H | 4 |
CHEMBL79902 | CHEMBL2093863 | = | 3.981 | nM | 1 | IC50 | B | H | 4 |
CHEMBL421343 | CHEMBL2093863 | = | 30 | nM | 1 | IC50 | B | H | 4 |
CHEMBL421343 | CHEMBL2093863 | = | 30.2 | nM | 1 | IC50 | B | H | 4 |
CHEMBL82934 | CHEMBL2093863 | = | 36 | nM | 1 | IC50 | B | H | 4 |
CHEMBL82934 | CHEMBL2093863 | = | 36.31 | nM | 1 | IC50 | B | H | 4 |
CHEMBL539801 | CHEMBL2362975 | = | 21,000 | ug.mL-1 | 1 | Solubility | P | U | 0 |
CHEMBL539801 | CHEMBL2362975 | = | 449 | null | 0 | Solubility ratio | P | U | 0 |
CHEMBL539801 | CHEMBL612558 | < | 0.01667 | hr | 1 | T1/2 | A | U | 0 |
CHEMBL539801 | CHEMBL612558 | > | 0.0115 | s-1 | 0 | k | A | U | 0 |
CHEMBL539801 | CHEMBL2362975 | = | 3.2 | null | 0 | pKa | P | U | 0 |
CHEMBL539534 | CHEMBL2362975 | = | 13,000 | ug.mL-1 | 1 | Solubility | P | U | 0 |
CHEMBL539534 | CHEMBL2362975 | = | 8,666 | null | 0 | Solubility ratio | P | U | 0 |
CHEMBL539534 | CHEMBL612558 | < | 0.01667 | hr | 1 | T1/2 | A | U | 0 |
CHEMBL539534 | CHEMBL612558 | > | 0.0115 | s-1 | 0 | k | A | U | 0 |
CHEMBL111217 | CHEMBL2061 | = | 7.8 | nM | 1 | Ki | B | H | 8 |
CHEMBL111217 | CHEMBL1870 | = | 11.5 | nM | 1 | Ki | B | H | 8 |
CHEMBL111217 | CHEMBL2004 | = | 13.2 | nM | 1 | Ki | B | H | 8 |
CHEMBL111217 | CHEMBL2055 | = | 8,300 | nM | 1 | Ki | B | H | 8 |
CHEMBL111217 | CHEMBL2008 | = | 5,681 | nM | 1 | Ki | B | H | 8 |
CHEMBL111217 | CHEMBL2003 | > | 10,000 | nM | 1 | Ki | B | H | 8 |
CHEMBL111217 | CHEMBL2061 | = | 2 | nM | 0 | Efficacy | F | H | 8 |
CHEMBL111217 | CHEMBL2061 | null | null | nM | 0 | EC50 | F | H | 8 |
CHEMBL111217 | CHEMBL2061 | = | 87 | nM | 0 | Efficacy | F | H | 8 |
CHEMBL111217 | CHEMBL2061 | = | 6.8 | nM | 1 | IC50 | F | H | 8 |
CHEMBL111217 | CHEMBL235 | = | 63 | nM | 1 | EC50 | F | H | 8 |
CHEMBL111217 | CHEMBL235 | = | 6.4 | nM | 1 | EC50 | F | H | 8 |
CHEMBL111217 | CHEMBL2055 | = | 1.8 | nM | 0 | Synergy | F | H | 8 |
CHEMBL111217 | CHEMBL375 | = | 17,700 | ng.hr.mL-1 | 1 | AUC | A | N | 1 |
CHEMBL111217 | CHEMBL375 | = | 3 | hr | 1 | Tmax | A | N | 1 |
CHEMBL111217 | CHEMBL375 | = | 8,414.48 | nM | 1 | Cmax | A | N | 1 |
CHEMBL111217 | CHEMBL375 | = | 8,410 | nM | 1 | Cmax | A | N | 1 |
CHEMBL11209 | CHEMBL614925 | = | 5.8 | null | 0 | Ratio | F | N | 1 |
CHEMBL11209 | CHEMBL387 | = | 3.6 | null | 0 | Ratio | F | N | 1 |
CHEMBL11209 | CHEMBL392 | = | 2.9 | null | 0 | Ratio | F | N | 1 |
CHEMBL266628 | CHEMBL2094250 | = | 4 | nM | 1 | Ki | B | H | 4 |
CHEMBL266628 | CHEMBL252 | = | 5 | nM | 1 | Ki | B | H | 8 |
CHEMBL266628 | CHEMBL376 | = | 6,700 | null | 0 | AOC | F | N | 1 |
CHEMBL266628 | CHEMBL376 | = | 64 | % | 0 | BP | F | N | 1 |
CHEMBL266628 | CHEMBL614058 | = | 59 | nm s-1 | 0 | Permeability rate | F | N | 1 |
CHEMBL266628 | CHEMBL614058 | = | 37 | nm s-1 | 0 | Permeability rate | F | N | 1 |
CHEMBL415341 | CHEMBL259 | = | 9 | nM | 1 | EC50 | F | H | 8 |
CHEMBL415341 | CHEMBL3795 | = | 30 | % | 0 | cAMP accumulation | F | H | 8 |
CHEMBL437822 | CHEMBL259 | = | 7 | nM | 1 | EC50 | F | H | 8 |
CHEMBL437822 | CHEMBL3795 | = | 1,330 | nM | 1 | EC50 | F | H | 8 |
CHEMBL285848 | CHEMBL2094108 | = | 11,900 | nM | 1 | IC50 | B | D | 7 |
CHEMBL342713 | CHEMBL3332 | = | 110 | nM | 1 | IC50 | B | D | 9 |
CHEMBL342713 | CHEMBL372 | > | 50,000 | nM | 1 | IC50 | F | N | 1 |
CHEMBL342713 | CHEMBL332 | > | 4,949 | nM | 1 | Ki | B | D | 9 |
CHEMBL342713 | CHEMBL333 | > | 3,333 | nM | 1 | Ki | B | D | 9 |
CHEMBL342713 | CHEMBL321 | > | 2,128 | nM | 1 | Ki | B | D | 9 |
CHEMBL342713 | CHEMBL612545 | > | 500 | nM | 1 | Ki | B | U | 0 |
CHEMBL68920 | CHEMBL203 | = | 41 | nM | 1 | IC50 | B | H | 8 |
CHEMBL68920 | CHEMBL1913 | > | 100,000 | nM | 1 | IC50 | B | H | 8 |
CHEMBL68920 | CHEMBL279 | = | 16,500 | nM | 1 | IC50 | B | H | 8 |