Compound Detail
CHEMBL1580175
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Basic Information
| ChEMBL ID | CHEMBL1580175 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHHKZDKTYNLHDR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
250.3
MW (Da)
3.30
ALogP
2
HBA
1
HBD
52.9
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 4.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | Ki | 4.06 | 4.06 | 87000.0 | 1 |
| Aldo-keto reductase family 1 member C1 CHEMBL5905 | Ki | 4.05 | 4.05 | 89000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 | Ki | = | 87000.0 | nM | 4.06 | Inhibition of human recombinant AKR1C3 assessed as 1-acenaphthenol oxidation by ... | 22881866 |
| Aldo-keto reductase family 1 member C1 | Ki | = | 89000.0 | nM | 4.05 | Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by ... | 22881866 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22881866 | 10.1021/jm300841n | Aldo-keto reductase family 1 member C1 | 1 |
| 22881866 | 10.1021/jm300841n | Aldo-keto reductase family 1 member C2 | 1 |
| 22881866 | 10.1021/jm300841n | Aldo-keto reductase family 1 member C3 | 1 |
Data from ChEMBL 36 via Core Engine