Compound Detail
CHEMBL77062
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Basic Information
| ChEMBL ID | CHEMBL77062 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMXLTCQVKKQCBG-PIXGCTNCSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
350.5
MW (Da)
4.79
ALogP
3
HBA
1
HBD
46.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.43 | 6.43 | 374.0 | 1 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 6.3 | 6.3 | 500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 374.0 | nM | 6.43 | Displacement of [3H]R-1881 from Androgen receptor of PC3-AR cells | 15828836 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 500.0 | nM | 6.3 | In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid... | 12773039 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 500.0 | nM | 6.3 | In vitro inhibitory concentration against Cytochrome P450 17 expressed in Escher... | 15828836 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15828836 | 10.1021/jm040202w | Unchecked | 2 |
| 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