Compound Detail
CHEMBL1682894
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Basic Information
| ChEMBL ID | CHEMBL1682894 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYTGSYXSDJJCCR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
337.4
MW (Da)
3.20
ALogP
3
HBA
3
HBD
78.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL4430 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.24 | 5.24 | 5700.0 | 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 | = | 11.0 | nM | 7.96 | Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes | 21316976 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 46.0 | nM | 7.34 | Inhibition of 17,20 lyase activity in human | 21316976 |
| Cytochrome P450 3A4 | IC50 | = | 5700.0 | nM | 5.24 | Inhibition of human CYP3A4 | 21316976 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21316976 | 10.1016/j.bmc.2011.01.017 | Steroid 17-alpha-hydroxylase/17,20 lyase | 2 |
| 21316976 | 10.1016/j.bmc.2011.01.017 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine