Compound Detail
CHEMBL457646
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Basic Information
| ChEMBL ID | CHEMBL457646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGJMKOWUYMABQR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
254.3
MW (Da)
2.64
ALogP
3
HBA
1
HBD
51.2
PSA (Ų)
0.90
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 6.47 | 6.47 | 339.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.28 | 5.28 | 5240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 2.7 | nM | 8.57 | Inhibition of human CYP11B2 expressed in hamster V79 MZh cells | 19049427 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 339.0 | nM | 6.47 | Inhibition of human CYP11B1 expressed in hamster V79 MZh cells | 19049427 |
| Cytochrome P450 1A2 | IC50 | = | 5240.0 | nM | 5.28 | Inhibition of human recombinant CYP1A2 expressed in baculovirus-infected insect ... | 19049427 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19049427 | 10.1021/jm800888q | Cytochrome P450 11B2, mitochondrial | 2 |
| 19049427 | 10.1021/jm800888q | Cytochrome P450 1A2 | 2 |
| 19049427 | 10.1021/jm800888q | Cytochrome P450 11B1, mitochondrial | 1 |
| 19049427 | 10.1021/jm800888q | Unchecked | 1 |
| 19049427 | 10.1021/jm800888q | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 19049427 | 10.1021/jm800888q | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine