Compound Detail
CHEMBL5401567
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CC[C@@H](NC(=O)c1cc(/C=C/C(=O)O)cc(-c2ccc(C(C)C)cc2)c1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5401567 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIORHJGAHSLJSR-MPUSPQBPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
427.5
MW (Da)
6.46
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 5.22 | 5.22 | 6000.0 | 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 | = | 120.0 | nM | 6.92 | Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by meas... | 37428858 |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of recombinant AKR1C2 (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