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
|
|---|---|---|---|---|---|---|---|---|---|
CHEMBL113081 | CHEMBL1806 | > | 100,000 | nM | 1 | IC50 | B | H | 8 |
CHEMBL324340 | CHEMBL3921 | = | 2,500 | nM | 1 | IC50 | B | H | 8 |
CHEMBL324340 | CHEMBL3879801 | > | 50,000 | nM | 1 | IC50 | F | N | 1 |
CHEMBL109600 | CHEMBL3921 | = | 9,000 | nM | 1 | IC50 | B | H | 8 |
CHEMBL109600 | CHEMBL3879801 | null | null | nM | 0 | IC50 | F | N | 1 |
CHEMBL357278 | CHEMBL4632 | = | 4,000 | nM | 1 | IC50 | B | H | 8 |
CHEMBL357278 | CHEMBL612558 | = | 25 | % | 0 | % remaining | A | U | 0 |
CHEMBL357119 | CHEMBL4632 | = | 17,000 | nM | 1 | IC50 | B | H | 8 |
CHEMBL357119 | CHEMBL612558 | = | 27 | % | 0 | % remaining | A | U | 0 |
CHEMBL152968 | CHEMBL4632 | = | 180 | nM | 1 | IC50 | B | H | 8 |
CHEMBL152968 | CHEMBL612558 | = | 58 | % | 0 | % remaining | A | U | 0 |
CHEMBL152968 | CHEMBL3356 | = | 6,000 | nM | 1 | IC50 | A | H | 8 |
CHEMBL152968 | CHEMBL340 | = | 37,000 | nM | 1 | IC50 | A | H | 8 |
CHEMBL152968 | CHEMBL3397 | = | 24,000 | nM | 1 | IC50 | A | H | 8 |
CHEMBL152968 | CHEMBL369 | = | 3 | ms | 0 | Delta S-H | F | N | 1 |
CHEMBL152968 | CHEMBL369 | = | 0 | ms | 0 | Delta H-V | F | N | 1 |
CHEMBL152968 | CHEMBL369 | = | -4.3 | mmHg | 0 | Delta CPP | F | N | 1 |
CHEMBL174698 | CHEMBL382 | < | 63.6 | nM | 1 | EC50 | F | N | 1 |
CHEMBL174698 | CHEMBL382 | > | 1,000,000 | nM | 1 | CC50 | F | N | 1 |
CHEMBL174698 | CHEMBL612545 | > | 15,723 | uM | 0 | Selectivity index | F | U | 0 |
CHEMBL174698 | CHEMBL360 | null | null | % | 0 | Inhibition | F | N | 1 |
CHEMBL174698 | CHEMBL612558 | = | 0.3333 | hr | 1 | T1/2 | A | U | 0 |
CHEMBL416206 | CHEMBL612545 | = | 47 | % | 1 | Inhibition | B | U | 0 |
CHEMBL416206 | CHEMBL3879801 | >= | 200,000 | nM | 1 | MIC | F | N | 1 |
CHEMBL33450 | CHEMBL612545 | = | 38 | % | 1 | Inhibition | B | U | 0 |
CHEMBL33450 | CHEMBL3879801 | >= | 200,000 | nM | 1 | MIC | F | N | 1 |
CHEMBL268177 | CHEMBL261 | = | 6,000 | nM | 1 | Ki | B | H | 8 |
CHEMBL268177 | CHEMBL205 | = | 70 | nM | 1 | Ki | B | H | 8 |
CHEMBL268177 | CHEMBL3594 | = | 285 | nM | 1 | Ki | B | H | 8 |
CHEMBL268177 | CHEMBL2186 | = | 50 | nM | 1 | Ki | B | H | 8 |
CHEMBL268439 | CHEMBL261 | = | 6 | nM | 1 | Ki | B | H | 8 |
CHEMBL268439 | CHEMBL205 | = | 2 | nM | 1 | Ki | B | H | 8 |
CHEMBL268439 | CHEMBL3594 | = | 38 | nM | 1 | Ki | B | H | 8 |
CHEMBL268439 | CHEMBL2186 | = | 2 | nM | 1 | Ki | B | H | 8 |
CHEMBL608018 | CHEMBL2304404 | = | 913 | nM | 0 | Ki low | B | D | 9 |
CHEMBL608018 | CHEMBL2304404 | = | 89 | % | 0 | CPA | F | D | 9 |
CHEMBL609538 | CHEMBL2304404 | = | 102 | nM | 0 | Ki high | B | D | 9 |
CHEMBL609538 | CHEMBL2304404 | = | 614 | nM | 0 | Ki low | B | D | 9 |
CHEMBL609538 | CHEMBL2304404 | = | 89 | % | 0 | CPA | F | D | 9 |
CHEMBL295054 | CHEMBL364 | = | 13,000 | nM | 1 | EC50 | F | N | 1 |
CHEMBL295054 | CHEMBL614297 | = | 90 | M | 0 | EC10 | F | N | 1 |
CHEMBL295054 | CHEMBL614297 | > | 1.8 | null | 0 | Selective toxicity | F | N | 1 |
CHEMBL327375 | CHEMBL376 | = | 77 | % | 0 | Inhibitory response | F | N | 1 |
CHEMBL327375 | CHEMBL376 | = | 0.18 | null | 0 | Relative potency | F | N | 1 |
CHEMBL327233 | CHEMBL376 | = | 94 | % | 0 | Inhibitory response | F | N | 1 |
CHEMBL327233 | CHEMBL376 | = | 0.34 | null | 0 | Relative potency | F | N | 1 |
CHEMBL54530 | CHEMBL4320 | = | 19,010.78 | nM | 1 | Ki | B | H | 8 |
CHEMBL54530 | CHEMBL4320 | = | 158,124.8 | nM | 1 | Ki | B | H | 8 |
CHEMBL132530 | CHEMBL1978 | = | 50.1 | % | 1 | Inhibition | B | D | 9 |
CHEMBL132530 | CHEMBL1978 | = | 81.6 | % | 1 | Inhibition | B | D | 9 |
CHEMBL542969 | CHEMBL377 | = | 11 | % | 0 | T/C | F | N | 1 |
CHEMBL542969 | CHEMBL377 | = | 0.17 | null | 0 | Average lesion score | F | N | 1 |
CHEMBL542969 | CHEMBL377 | = | 94 | % | 0 | Reduction | F | N | 1 |
CHEMBL542969 | CHEMBL377 | = | 0.33 | null | 0 | Average lesion score | F | N | 1 |
CHEMBL542969 | CHEMBL375 | = | 0.55 | null | 0 | Average lesion score | F | N | 1 |
CHEMBL542969 | CHEMBL377 | = | 0.83 | null | 0 | Average lesion score | F | N | 1 |
CHEMBL542969 | CHEMBL375 | = | 0.83 | null | 0 | Average lesion score | F | N | 1 |
CHEMBL542969 | CHEMBL377 | = | 87 | % | 0 | Reduction | F | N | 1 |
CHEMBL542969 | CHEMBL375 | = | 80 | % | 0 | Reduction | F | N | 1 |
CHEMBL542969 | CHEMBL377 | = | 67 | % | 0 | Reduction | F | N | 1 |
CHEMBL542969 | CHEMBL375 | = | 67 | % | 0 | Reduction | F | N | 1 |
CHEMBL542969 | CHEMBL375 | = | 85 | % | 0 | Reduction | F | N | 1 |
CHEMBL542969 | CHEMBL375 | = | 78 | % | 0 | Reduction | F | N | 1 |
CHEMBL542969 | CHEMBL375 | = | 78 | % | 0 | Reduction | F | N | 1 |
CHEMBL542969 | CHEMBL375 | = | 70 | % | 0 | Reduction | F | N | 1 |
CHEMBL302907 | CHEMBL369 | = | 27 | nM | 1 | Kb | F | N | 1 |
CHEMBL302907 | CHEMBL376 | = | 0.075 | umol.kg-1 | 1 | ED50 | F | N | 1 |
CHEMBL302907 | CHEMBL612545 | = | 116 | null | 0 | Ratio | F | U | 0 |
CHEMBL302907 | CHEMBL2882 | = | 25.12 | nM | 1 | Kd | F | D | 9 |
CHEMBL302907 | CHEMBL3943 | = | 125,892.54 | nM | 1 | Kd | F | D | 9 |
CHEMBL302907 | CHEMBL612545 | = | 398,107.17 | nM | 1 | Kd | F | U | 0 |
CHEMBL302907 | CHEMBL2095166 | = | 50,118.72 | nM | 1 | Kd | F | H | 4 |
CHEMBL424351 | CHEMBL376 | < | 0.2 | u equiv | 0 | Saluretic potency | A | N | 1 |
CHEMBL424351 | CHEMBL376 | < | 0.3 | u equiv | 0 | Saluretic potency | A | N | 1 |
CHEMBL424351 | CHEMBL373 | = | 100 | u equiv min-1 | 0 | Saluretic potency | A | N | 1 |
CHEMBL157212 | CHEMBL612545 | null | null | null | 0 | Log SP | F | U | 0 |
CHEMBL156939 | CHEMBL612545 | null | null | null | 0 | Log SP | F | U | 0 |
CHEMBL154020 | CHEMBL612545 | = | 1.61 | null | 0 | Log SP | F | U | 0 |
CHEMBL439640 | CHEMBL612545 | = | 2.24 | null | 0 | Log SP | F | U | 0 |
CHEMBL151681 | CHEMBL612545 | null | null | null | 0 | Log SP | F | U | 0 |
CHEMBL3350727 | CHEMBL612545 | = | 1.44 | null | 0 | Log SP | F | U | 0 |
CHEMBL155212 | CHEMBL612545 | = | 1.2 | null | 0 | Log SP | F | U | 0 |
CHEMBL2370002 | CHEMBL612545 | = | 0.71 | null | 0 | Log SP | F | U | 0 |
CHEMBL429345 | CHEMBL357 | = | 0.009 | ug.mL-1 | 1 | IC50 | F | N | 1 |
CHEMBL429345 | CHEMBL357 | > | 0.2 | ug.mL-1 | 1 | IC50 | F | N | 1 |
CHEMBL429345 | CHEMBL613075 | = | 0.056 | ug.mL-1 | 1 | IC50 | F | N | 1 |
CHEMBL429345 | CHEMBL613075 | = | 0.064 | ug.mL-1 | 1 | IC50 | F | N | 1 |
CHEMBL415997 | CHEMBL369 | = | 2.9 | ug.mL-1 | 1 | IC50 | F | N | 1 |
CHEMBL415997 | CHEMBL376 | = | 8.8 | mg.kg-1 | 1 | ED50 | F | N | 1 |
CHEMBL415997 | CHEMBL376 | null | null | mg.kg-1 | 0 | ED50 | F | N | 1 |
CHEMBL435966 | CHEMBL612853 | = | 20 | mg kg-1 day-1 | 0 | Dose | F | N | 1 |
CHEMBL435966 | CHEMBL612853 | = | 100 | mg kg-1 day-1 | 0 | Dose | F | N | 1 |
CHEMBL13299 | CHEMBL369 | = | 7.943 | nM | 1 | Kd | F | N | 1 |
CHEMBL13299 | CHEMBL369 | = | 199.53 | nM | 1 | Kd | F | N | 1 |
CHEMBL13299 | CHEMBL369 | = | 25.1 | null | 0 | Selectivity | F | N | 1 |
CHEMBL13299 | CHEMBL369 | > | 60 | min | 0 | Duration | F | N | 1 |
CHEMBL329101 | CHEMBL376 | = | 8 | % | 0 | Inhibitory response | F | N | 1 |
CHEMBL545251 | CHEMBL376 | = | 2 | % | 0 | Inhibitory response | F | N | 1 |
CHEMBL92060 | CHEMBL376 | = | 9 | % | 0 | Inhibitory response | F | N | 1 |
CHEMBL305153 | CHEMBL5471 | = | 37.15 | nM | 1 | Kd | F | D | 9 |
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