Compound Detail
CHEMBL5401206
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Basic Information
| ChEMBL ID | CHEMBL5401206 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSRXUFIIOXECOU-RMKNXTFCSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
423.5
MW (Da)
4.63
ALogP
4
HBA
2
HBD
92.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 7.03 | 7.03 | 94.0 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 4.9 | 4.9 | 12500.0 | 1 |
| Aldo-keto reductase family 1 member C4 CHEMBL4999 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
| Aldo-keto reductase family 1 member C1 CHEMBL5905 | IC50 | 4.16 | 4.16 | 70000.0 | 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 | = | 94.0 | nM | 7.03 | Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by meas... | 37428858 |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 12500.0 | nM | 4.9 | Inhibition of recombinant AKR1C2 (unknown origin) dehydrogenase activity by meas... | 37428858 |
| Aldo-keto reductase family 1 member C4 | IC50 | = | 31000.0 | nM | 4.51 | Inhibition of recombinant AKR1C4 (unknown origin) dehydrogenase activity by meas... | 37428858 |
| Aldo-keto reductase family 1 member C1 | IC50 | = | 70000.0 | nM | 4.16 | Inhibition of recombinant AKR1C1 (unknown origin) dehydrogenase activity by meas... | 37428858 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37428858 | 10.1021/acs.jmedchem.3c00732 | Aldo-keto reductase family 1 member C3 | 1 |
| 37428858 | 10.1021/acs.jmedchem.3c00732 | Aldo-keto reductase family 1 member C1 | 1 |
| 37428858 | 10.1021/acs.jmedchem.3c00732 | Aldo-keto reductase family 1 member C2 | 1 |
| 37428858 | 10.1021/acs.jmedchem.3c00732 | Aldo-keto reductase family 1 member C4 | 1 |
| 37428858 | 10.1021/acs.jmedchem.3c00732 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine