Compound Detail
CHEMBL2112299
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C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccncc3)=CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL2112299 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDKFLRXFVIMNBI-VJLLXTKPSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
349.5
MW (Da)
5.40
ALogP
2
HBA
1
HBD
33.1
PSA (Ų)
0.69
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 6.0 | 5.7 | 1000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 1000.0 | nM | 6.0 | Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogeste... | 7608911 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 4000.0 | nM | 5.4 | Ability to inhibit the Steroid 17-alpha-hydroxylase/17,20 lyase enzyme by 50%. | 7608911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7608911 | 10.1021/jm00013a022 | Steroid 17-alpha-hydroxylase/17,20 lyase | 2 |
| 7608911 | 10.1021/jm00013a022 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine