Compound Detail
CHEMBL74661
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Basic Information
| ChEMBL ID | CHEMBL74661 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRBTWKCJXZGRAL-XJBINJAOSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
338.5
MW (Da)
4.66
ALogP
3
HBA
1
HBD
38.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.1
Ki 1 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 8.1 | 7.5667 | 8.0 | 3 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL4430 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase | Ki | = | 1.2 | nM | 8.92 | Binding affinity for Cytochrome P450 17A1 (17-alpha-hydroxypregnenolone Km=560 n... | 9526564 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 8.0 | nM | 8.1 | Inhibition of human testicular microsomal Cytochrome P450 17A1 | 9526564 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 9.0 | nM | 8.05 | Inhibition of rat Cytochrome P450 17A1 | 9526564 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 50.0 | nM | 7.3 | In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid... | 12773039 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 50.0 | nM | 7.3 | In vitro inhibitory concentration against Cytochrome P450 17 expressed in Escher... | 15828836 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9526564 | 10.1021/jm970568r | Steroid 17-alpha-hydroxylase/17,20 lyase | 4 |
| 15828836 | 10.1021/jm040202w | Unchecked | 2 |
| 9526564 | 10.1021/jm970568r | Unchecked | 1 |
| 12773039 | 10.1021/jm020576u | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 15828836 | 10.1021/jm040202w | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
| 15828836 | 10.1021/jm040202w | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| 15828836 | 10.1021/jm040202w | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
Data from ChEMBL 36 via Core Engine