Compound Detail
CHEMBL3947033
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C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3n[nH]cc3C#N)=CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3947033 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQZBULABXHGEKF-VYAQIDIUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
363.5
MW (Da)
4.60
ALogP
3
HBA
2
HBD
72.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL4430 | IC50 | 7.04 | 7.04 | 92.0 | 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 | = | 92.0 | nM | 7.04 | Inhibition of Wistar rat testicular C17,20-lyase assessed as androst-4-ene-3,17-... | 27209562 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27209562 | 10.1016/j.ejmech.2016.05.006 | NON-PROTEIN TARGET | 8 |
| 27209562 | 10.1016/j.ejmech.2016.05.006 | Steroid 17-alpha-hydroxylase/17,20 lyase | 1 |
Data from ChEMBL 36 via Core Engine