Compound Detail
CHEMBL2112526
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3c[nH]cn3)=CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL2112526 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFXHASVNZFBIDX-CSOYKPOESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
338.5
MW (Da)
4.73
ALogP
2
HBA
2
HBD
48.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL4430 | IC50 | 7.31 | 7.31 | 49.0 | 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 | = | 24.0 | nM | 7.62 | Inhibition of human testicular microsomal Cytochrome P450 17A1 | 9379450 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 49.0 | nM | 7.31 | Inhibition of rat testicular microsomal Cytochrome P450 17A1 | 9379450 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9379450 | 10.1021/jm970337k | Steroid 17-alpha-hydroxylase/17,20 lyase | 2 |
Data from ChEMBL 36 via Core Engine