Assay Detail
Binding
CHEMBL668338
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Compound was tested for inhibition of Escherichia coli Dihydrofolate reductase.
20
Total Activities
18
Compounds Tested
1
Activity Types
0
Assay Parameters
Assay Information
| Assay Type | Binding |
| Organism | Escherichia coli |
| Confidence | 9 — Direct single protein target |
| Curated By | Intermediate |
Publication
Solution of the conformation and alignment tensors for the binding of trimethoprim and its analogs to dihydrofolate reductase: 3D-quantitative structure-activity relationship study using molecular shape analysis, 3-way partial least-squares regression, and 3-way factor analysis.
Activity Statistics
| Type | Count | Avg pChEMBL | Best pChEMBL |
|---|---|---|---|
| IC50 | 20 | 6.36 | 8.53 |
Compounds Tested
| Compound | Name | Phase | Activities | Best pChEMBL |
|---|---|---|---|---|
| CHEMBL31891 | BRODIMOPRIM | 2.0 | 1 | 8.53 |
| CHEMBL22 | TRIMETHOPRIM | 4.0 | 1 | 8.23 |
| CHEMBL1181 | 4-HYDROXYTRIMETHOPRIM | — | 1 | 7.96 |
| CHEMBL287241 | — | — | 1 | 7.75 |
| CHEMBL56602 | — | — | 1 | 7.45 |
| CHEMBL325533 | — | — | 1 | 7.00 |
| CHEMBL339058 | — | — | 1 | 6.52 |
| CHEMBL56101 | — | — | 1 | 6.40 |
| CHEMBL18967 | — | — | 1 | 6.40 |
| CHEMBL19293 | — | — | 1 | 6.30 |
| CHEMBL347759 | — | — | 1 | 6.30 |
| CHEMBL417095 | — | — | 1 | 6.14 |
| CHEMBL31619 | — | — | 1 | 5.83 |
| CHEMBL265493 | — | — | 1 | 5.71 |
| CHEMBL144153 | — | — | 1 | 5.60 |
| CHEMBL1260 | ALPHA-HYDROXYTRIMETHOPRIM | — | 2 | 5.35 |
| CHEMBL141781 | — | — | 2 | 4.00 |
| CHEMBL283279 | — | — | 1 | - |
Activity Data
| Compound | Name | Type | Rel. | Value | Units | pChEMBL |
|---|---|---|---|---|---|---|
| CHEMBL31891 | BRODIMOPRIM | IC50 | = | 2.951 | nM | 8.53 |
| CHEMBL22 | TRIMETHOPRIM | IC50 | = | 5.888 | nM | 8.23 |
| CHEMBL1181 | 4-HYDROXYTRIMETHOPRIM | IC50 | = | 10.96 | nM | 7.96 |
| CHEMBL287241 | — | IC50 | = | 17.78 | nM | 7.75 |
| CHEMBL56602 | — | IC50 | = | 35.48 | nM | 7.45 |
| CHEMBL325533 | — | IC50 | = | 100.0 | nM | 7.00 |
| CHEMBL339058 | — | IC50 | = | 302.0 | nM | 6.52 |
| CHEMBL56101 | — | IC50 | = | 398.11 | nM | 6.40 |
| CHEMBL18967 | — | IC50 | = | 398.11 | nM | 6.40 |
| CHEMBL19293 | — | IC50 | = | 501.19 | nM | 6.30 |
| CHEMBL347759 | — | IC50 | = | 501.19 | nM | 6.30 |
| CHEMBL417095 | — | IC50 | = | 724.44 | nM | 6.14 |
| CHEMBL31619 | — | IC50 | = | 1479.11 | nM | 5.83 |
| CHEMBL265493 | — | IC50 | = | 1949.84 | nM | 5.71 |
| CHEMBL144153 | — | IC50 | = | 2511.89 | nM | 5.60 |
| CHEMBL1260 | ALPHA-HYDROXYTRIMETHOPRIM | IC50 | = | 4466.84 | nM | 5.35 |
| CHEMBL1260 | ALPHA-HYDROXYTRIMETHOPRIM | IC50 | = | 4466.84 | nM | 5.35 |
| CHEMBL141781 | — | IC50 | = | 100000.0 | nM | 4.00 |
| CHEMBL141781 | — | IC50 | = | 100000.0 | nM | 4.00 |
| CHEMBL283279 | — | IC50 | = | 1659586.91 | nM | - |