Compound Detail
CHEMBL158635
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Basic Information
| ChEMBL ID | CHEMBL158635 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXJJJDBWGBTNJP-UHFFFAOYSA-N |
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
332.4
MW (Da)
3.71
ALogP
5
HBA
0
HBD
57.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 7.1 | 7.1 | 79.0 | 1 |
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 6.91 | 6.91 | 124.0 | 1 |
| Aromatase CHEMBL1978 | IC50 | 6.26 | 6.26 | 549.5 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 79.0 | nM | 7.1 | Inhibition of human adrenal corticoid CYP11B1 expressed in chinese hamster V79 M... | 18763754 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 124.0 | nM | 6.91 | Inhibition of human adrenal corticoid CYP11B2 expressed in chinese hamster V79 M... | 18763754 |
| Aromatase | IC50 | = | 550.0 | nM | 6.26 | Inhibition of human placental microsome cytochrome P450 19A1 aromatase | 11262078 |
| Aromatase | IC50 | = | 550.0 | nM | 6.26 | Inhibition of CYP19 | 16854084 |
| Aromatase | IC50 | = | 549.54 | nM | 6.26 | Inhibition of CYP19 | 16854084 |
| Aromatase | IC50 | = | 549.54 | nM | 6.26 | Inhibition of human placental microsome CYP19 | 16279787 |
| Aromatase | IC50 | = | 550.0 | nM | 6.26 | Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to... | 19072235 |
| Aromatase | IC50 | = | 549.54 | nM | 6.26 | Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo... | 28622580 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11262078 | 10.1021/jm000955s | Aromatase | 3 |
| 16854084 | 10.1021/jm060186y | Aromatase | 2 |
| 18763754 | 10.1021/jm800683c | Cytochrome P450 11B2, mitochondrial | 2 |
| 11262078 | 10.1021/jm000955s | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 16854084 | 10.1021/jm060186y | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 16279787 | 10.1021/jm058042r | Aromatase | 1 |
| 19072235 | 10.1021/jm800945c | Aromatase | 1 |
| 18763754 | 10.1021/jm800683c | Cytochrome P450 11B1, mitochondrial | 1 |
| 18763754 | 10.1021/jm800683c | Unchecked | 1 |
| 28622580 | 10.1016/j.ejmech.2017.05.041 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine