Compound Detail
CHEMBL1275725
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Basic Information
| ChEMBL ID | CHEMBL1275725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWDUDGDZLVAYPU-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
232.2
MW (Da)
2.90
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.89
IC50 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C1 CHEMBL5905 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Aldo-keto reductase family 1 member C1 CHEMBL5905 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C1 | Ki | = | 1.3 | nM | 8.89 | Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assa... | 20850205 |
| Aldo-keto reductase family 1 member C2 | Ki | = | 1.5 | nM | 8.82 | Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay | 20850205 |
| Aldo-keto reductase family 1 member C1 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of human AKR1C1-mediated progesterone metabolism expressed in bovine ... | 20850205 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20850205 | 10.1016/j.ejmech.2010.08.052 | Aldo-keto reductase family 1 member C1 | 2 |
| 20850205 | 10.1016/j.ejmech.2010.08.052 | Aldo-keto reductase family 1 member C2 | 1 |
| 20850205 | 10.1016/j.ejmech.2010.08.052 | Unchecked | 1 |
| 20850205 | 10.1016/j.ejmech.2010.08.052 | ADMET | 1 |
| 309947 | 10.1021/jm00209a001 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine