Compound Detail
CHEMBL4632981
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Cc1ccncc1C(=O)N1CC2(C1)CN(c1cncc(N3C(=O)c4ccc(Cl)cc4C3(C)C)c1)C2
Basic Information
| ChEMBL ID | CHEMBL4632981 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEFHQIQWKXXXRE-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
488.0
MW (Da)
4.30
ALogP
5
HBA
0
HBD
69.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 10.85
IC50 1 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | EC50 | 10.85 | 10.85 | 0.0 | 1 |
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | EC50 | 7.59 | 7.59 | 25.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial | EC50 | = | 0.014 | nM | 10.85 | G-402 cell line assay: Herein we identified the use of the G-402 cell line as a ... | - |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 14.0 | nM | 7.85 | Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harbo... | 32530624 |
| Cytochrome P450 11B1, mitochondrial | EC50 | = | 25.7 | nM | 7.59 | G-402 cell line assay: Herein we identified the use of the G-402 cell line as a ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32530624 | 10.1021/acs.jmedchem.0c00233 | Cytochrome P450 11B2, mitochondrial | 1 |
| 32530624 | 10.1021/acs.jmedchem.0c00233 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine