Compound Detail
CHEMBL212741
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Basic Information
| ChEMBL ID | CHEMBL212741 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQXGQHAFADWCKG-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
172.2
MW (Da)
2.24
ALogP
2
HBA
0
HBD
17.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 6.59 | 6.59 | 258.0 | 1 |
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL4430 | IC50 | 5.05 | 4.675 | 8810.0 | 2 |
| Aromatase CHEMBL1978 | IC50 | 4.61 | 4.61 | 24500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 258.0 | nM | 6.59 | Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorti... | 24900247 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 320.0 | nM | 6.5 | Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorti... | 24900247 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 8810.0 | nM | 5.05 | Inhibition of rat microsomal 17,20-lyase component of P450-17alpha | 16750362 |
| Aromatase | IC50 | = | 24500.0 | nM | 4.61 | Inhibition of aromatase | 19608417 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 50560.0 | nM | 4.3 | Inhibition of rat microsomal 17-alpha-hydroxylase component of P450-17alpha | 16750362 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16750362 | 10.1016/j.bmcl.2006.05.070 | Steroid 17-alpha-hydroxylase/17,20 lyase | 2 |
| 19608417 | 10.1016/j.bmcl.2009.06.070 | Aromatase | 1 |
| 24900247 | 10.1021/ml100071j | Unchecked | 1 |
| 24900247 | 10.1021/ml100071j | Cytochrome P450 11B1, mitochondrial | 1 |
| 24900247 | 10.1021/ml100071j | Cytochrome P450 11B2, mitochondrial | 1 |
| 24900247 | 10.1021/ml100071j | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 24900247 | 10.1021/ml100071j | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine