Compound Detail
CHEMBL3899044
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Basic Information
| ChEMBL ID | CHEMBL3899044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FZAWUOZTOMHTKK-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
326.2
MW (Da)
4.06
ALogP
4
HBA
2
HBD
92.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Aldo-keto reductase family 1 member C1 CHEMBL5905 | IC50 | 5.37 | 5.37 | 4230.0 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 5.36 | 5.36 | 4350.0 | 1 |
| Aldo-keto reductase family 1 member C4 CHEMBL4999 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 4.3 | 4.3 | 50000.0 | 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 | = | 30.0 | nM | 7.52 | Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... | - |
| Aldo-keto reductase family 1 member C1 | IC50 | = | 4230.0 | nM | 5.37 | Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... | - |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 4350.0 | nM | 5.36 | Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... | - |
| Aldo-keto reductase family 1 member C4 | IC50 | = | 5500.0 | nM | 5.26 | Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... | - |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 50000.0 | nM | 4.3 | Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... | - |
Data from ChEMBL 36 via Core Engine