Compound Detail
CHEMBL3342895
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C[C@]12CC[C@H](OC(=O)C3CCCCCC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(Cl)=C(C=O)C[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3342895 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGVMULFMQSTKJW-UAGBHOFDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
459.1
MW (Da)
7.13
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.20
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of human prostate 5alpha-reductase type 2 assessed as conversion of [... | 25261928 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25261928 | 10.1016/j.bmc.2014.08.019 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| 25261928 | 10.1016/j.bmc.2014.08.019 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
| 25261928 | 10.1016/j.bmc.2014.08.019 | Androgen receptor | 1 |
| 25261928 | 10.1016/j.bmc.2014.08.019 | NON-PROTEIN TARGET | 1 |
| 25261928 | 10.1016/j.bmc.2014.08.019 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine