Compound Detail
CHEMBL5422271
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Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL5422271 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZARZFGMYLKGPN-XMHGGMMESA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
7.79
ALogP
3
HBA
2
HBD
71.3
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Aldo-keto reductase family 1 member C4 CHEMBL4999 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
| Aldo-keto reductase family 1 member C1 CHEMBL5905 | IC50 | 4.44 | 4.44 | 36000.0 | 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 | = | 140.0 | nM | 6.85 | Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by meas... | 37428858 |
| Aldo-keto reductase family 1 member C4 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of recombinant AKR1C4 (unknown origin) dehydrogenase activity by meas... | 37428858 |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 31000.0 | nM | 4.51 | Inhibition of recombinant AKR1C2 (unknown origin) dehydrogenase activity by meas... | 37428858 |
| Aldo-keto reductase family 1 member C1 | IC50 | = | 36000.0 | nM | 4.44 | 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