Compound Detail
CHEMBL306722
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C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL306722 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDWHBFUASPPEKR-XXRHFDIKSA-N |
3
Targets
5
Activities
2
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
6.09
ALogP
3
HBA
2
HBD
58.2
PSA (Ų)
0.52
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.7
IC50 2 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856 | IC50 | 9.8 | 9.8 | 0.2 | 2 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | Ki | 7.7 | 7.7 | 20.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 6.5 | 6.5 | 320.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 5.2 | hr | Canis lupus familiaris |
| T1/2 | 5.2 | hr | Canis lupus familiaris |
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 | = | 0.16 | nM | 9.8 | In vitro inhibitory activity against human type 2 5-alpha reductase | 8057283 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | IC50 | = | 0.16 | nM | 9.8 | Inhibition of recombinant human 5-alpha reductase-2 at a concentration of 5 micr... | 8277514 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | Ki | = | 20.0 | nM | 7.7 | In vitro inhibitory activity against human type 1 5-alpha reductase | 8057283 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | Ki | = | 20.0 | nM | 7.7 | Inhibition of recombinant human 5-alpha reductase-1 at a concentration of 5 micr... | 8277514 |
| Unchecked | Ki | = | 320.0 | nM | 6.5 | In vitro inhibitory activity against human adrenal 3-beta hydroxy-delta 5-teroid... | 8057283 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8057283 | 10.1021/jm00041a014 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| 8057283 | 10.1021/jm00041a014 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
| 8057283 | 10.1021/jm00041a014 | Unchecked | 1 |
| 8057283 | 10.1021/jm00041a014 | Rattus norvegicus | 1 |
| 8057283 | 10.1021/jm00041a014 | Canis familiaris | 1 |
| 8277514 | 10.1021/jm00078a022 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| 8277514 | 10.1021/jm00078a022 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
| 8277514 | 10.1021/jm00078a022 | Rattus norvegicus | 1 |
| 8277514 | 10.1021/jm00078a022 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine