Compound Detail
CHEMBL3945188
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Basic Information
| ChEMBL ID | CHEMBL3945188 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WAXURAGLQIGKCE-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
288.3
MW (Da)
3.05
ALogP
5
HBA
2
HBD
101.7
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 5.25 | 5.25 | 5560.0 | 1 |
| Aldo-keto reductase family 1 member C1 CHEMBL5905 | IC50 | 5.2 | 5.2 | 6320.0 | 1 |
| Aldo-keto reductase family 1 member C4 CHEMBL4999 | IC50 | 4.69 | 4.69 | 20400.0 | 1 |
| Aldo-keto reductase family 1 member B10 CHEMBL5983 | IC50 | 4.41 | 4.41 | 39300.0 | 1 |
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 4.37 | 4.37 | 42700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 | IC50 | = | 40.0 | nM | 7.4 | Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... | - |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 5560.0 | nM | 5.25 | Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... | - |
| Aldo-keto reductase family 1 member C1 | IC50 | = | 6320.0 | nM | 5.2 | Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... | - |
| Aldo-keto reductase family 1 member C4 | IC50 | = | 20400.0 | nM | 4.69 | Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... | - |
| Aldo-keto reductase family 1 member B10 | IC50 | = | 39300.0 | nM | 4.41 | Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... | - |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 42700.0 | nM | 4.37 | Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... | - |
Data from ChEMBL 36 via Core Engine