Compound Detail
CHEMBL3138113
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C[C@]12CC[C@](O)(CCC3CCCCC3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3138113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CEDQNRBMGRLFFJ-GDILPITCSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
400.6
MW (Da)
6.69
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.57
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 3 CHEMBL4234 | IC50 | 7.22 | 7.22 | 60.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 3 | IC50 | = | 60.0 | nM | 7.22 | Inhibitory concentration against type-3 17-beta-HSD expressed in HEK293 cells | 11086723 |
| 17-beta-hydroxysteroid dehydrogenase type 3 | IC50 | = | 60.0 | nM | 7.22 | Inhibition of type-3 17 beta-hydroxysteroid dehydrogenase expressed in HEK293 ce... | 16078844 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11086723 | 10.1016/s0960-894x(00)00517-5 | 17-beta-hydroxysteroid dehydrogenase type 3 | 3 |
| 16078844 | 10.1021/jm058179h | 17-beta-hydroxysteroid dehydrogenase type 3 | 3 |
Data from ChEMBL 36 via Core Engine