Compound Detail
CHEMBL1628094
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Cc1c(/C=N/N=C2\CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cnn1C
Basic Information
| ChEMBL ID | CHEMBL1628094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXWCFPYLJKIHKI-PGHNCEQOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
390.5
MW (Da)
4.77
ALogP
5
HBA
1
HBD
62.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 1 CHEMBL3181 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of human recombinant 17beta-HSD1 expressed in HEK293 cell lysate asse... | 18533708 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18533708 | 10.1021/jm800054h | 11-beta-hydroxysteroid dehydrogenase 1 | 2 |
| 18533708 | 10.1021/jm800054h | 17-beta-hydroxysteroid dehydrogenase type 1 | 2 |
| 18533708 | 10.1021/jm800054h | 17-beta-hydroxysteroid dehydrogenase type 2 | 1 |
| 18533708 | 10.1021/jm800054h | 17-beta-hydroxysteroid dehydrogenase type 3 | 1 |
| 18533708 | 10.1021/jm800054h | Aldo-keto reductase family 1 member C3 | 1 |
Data from ChEMBL 36 via Core Engine