Compound Detail
CHEMBL4108488
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CN(CCC(=O)O)C(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4108488 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFRWOHRGXFCADF-XVTSZCMISA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
5.32
ALogP
3
HBA
1
HBD
70.5
PSA (Ų)
0.65
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 8.89 | 8.8267 | 1.3 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 | IC50 | = | 1.3 | nM | 8.89 | Inhibitory Activity Assay: Essentially, the enzyme activity is measured by quant... | - |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 1.4 | nM | 8.85 | Inhibitory Activity Assay: Essentially, the enzyme activity is measured by quant... | - |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 1.8 | nM | 8.74 | Inhibition of AKR1C3 (unknown origin) | 37428858 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37428858 | 10.1021/acs.jmedchem.3c00732 | Aldo-keto reductase family 1 member C3 | 1 |
Data from ChEMBL 36 via Core Engine