Compound Detail
CHEMBL3342904
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C[C@]12CC[C@H](OC(=O)c3ccc(Br)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnc3)=C(C=O)C[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3342904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKEQLHKYNNMPJS-HURDLCFYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
549.5
MW (Da)
6.85
ALogP
5
HBA
0
HBD
61.2
PSA (Ų)
0.24
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL3422 | IC50 | 4.03 | 4.03 | 94500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | IC50 | = | 94500.0 | nM | 4.03 | Inhibition of rat liver 5alpha-reductase type 1 assessed as conversion of [3H]te... | 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