Compound Detail
CHEMBL5186306
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COc1cccc(-c2cncc(C3=NO[C@]4(C(=O)Nc5ccc6[nH]ncc6c5)[C@H]5CC[C@H](C5)[C@H]34)c2)c1
Basic Information
| ChEMBL ID | CHEMBL5186306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYLZVQAWPHNFIN-VVAOOJQESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
4.79
ALogP
6
HBA
2
HBD
101.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 6.32 | 6.32 | 477.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 15.0 | nM | 7.82 | Inhibition of human CYP11B1 expressed in Chinese hamster V79 MZh cells using [14... | 35975976 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 477.0 | nM | 6.32 | Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14... | 35975976 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35975976 | 10.1021/acs.jmedchem.2c01037 | Cytochrome P450 11B2, mitochondrial | 1 |
| 35975976 | 10.1021/acs.jmedchem.2c01037 | Unchecked | 1 |
| 35975976 | 10.1021/acs.jmedchem.2c01037 | Cytochrome P450 11B1, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine