Compound Detail
CHEMBL1172842
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Basic Information
| ChEMBL ID | CHEMBL1172842 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNWICPKRBQBLMF-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
351.4
MW (Da)
6.45
ALogP
2
HBA
1
HBD
33.1
PSA (Ų)
0.46
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| Cytochrome P450 11B1, mitochondrial CHEMBL1908 | IC50 | 5.3 | 5.3 | 5060.0 | 1 |
| Aromatase CHEMBL1978 | IC50 | 4.31 | 4.31 | 48700.0 | 1 |
| Cytochrome P450 11B2, mitochondrial CHEMBL2722 | IC50 | 4.3 | 4.3 | 49500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 62.0 | nM | 7.21 | Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 ... | 20550118 |
| Cytochrome P450 11B1, mitochondrial | IC50 | = | 5060.0 | nM | 5.3 | Inhibition of human CYP11B1 expressed in hamster V79MZh cells | 20550118 |
| Aromatase | IC50 | = | 48700.0 | nM | 4.31 | Inhibition of CYP19 in human placental microsomes | 20550118 |
| Cytochrome P450 11B2, mitochondrial | IC50 | = | 49500.0 | nM | 4.3 | Inhibition of human CYP11B2 expressed in hamster V79MZh cells | 20550118 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20550118 | 10.1021/jm100400a | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 20550118 | 10.1021/jm100400a | Cytochrome P450 11B1, mitochondrial | 1 |
| 20550118 | 10.1021/jm100400a | Cytochrome P450 11B2, mitochondrial | 1 |
| 20550118 | 10.1021/jm100400a | Aromatase | 1 |
| 20550118 | 10.1021/jm100400a | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine