Compound Detail
CHEMBL2112518
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C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1c[nH]cn1
Basic Information
| ChEMBL ID | CHEMBL2112518 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBUJYEQSYYZBDG-SPHVDITISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
340.5
MW (Da)
4.82
ALogP
2
HBA
2
HBD
48.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL4430 | IC50 | 7.04 | 7.04 | 91.0 | 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 | = | 66.0 | nM | 7.18 | Inhibition of human testicular microsomal Cytochrome P450 17A1 | 9379450 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 91.0 | nM | 7.04 | 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