Compound Detail
CHEMBL213587
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Basic Information
| ChEMBL ID | CHEMBL213587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAKKGEJFZFTSEV-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
302.3
MW (Da)
3.70
ALogP
4
HBA
0
HBD
48.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Aromatase CHEMBL1978 | IC50 | 7.15 | 7.15 | 70.8 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human adrenal corticoid CYP11B1 expressed in chinese hamster V79 M... | 18763754 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 28.0 | nM | 7.55 | Inhibition of human adrenal corticoid CYP11B2 expressed in chinese hamster V79 M... | 18763754 |
| Aromatase | IC50 | = | 71.0 | nM | 7.15 | Inhibition of CYP19 | 16854084 |
| Aromatase | IC50 | = | 70.79 | nM | 7.15 | Inhibition of CYP19 | 16854084 |
| Aromatase | IC50 | = | 71.0 | nM | 7.15 | Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to... | 19072235 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16854084 | 10.1021/jm060186y | Aromatase | 2 |
| 18763754 | 10.1021/jm800683c | Cytochrome P450 11B2, mitochondrial | 2 |
| 19072235 | 10.1021/jm800945c | Aromatase | 1 |
| 18763754 | 10.1021/jm800683c | Cytochrome P450 11B1, mitochondrial | 1 |
| 18763754 | 10.1021/jm800683c | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine