Compound Detail
CHEMBL261527
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C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(CCCCCCCCC(=O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL261527 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKSDYJASHNGOOS-BPZBRDJSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
677.8
MW (Da)
4.54
ALogP
12
HBA
5
HBD
186.1
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 1 CHEMBL3181 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 52.0 | nM | 7.28 | Inhibition of human placental 17beta-HSD1 | 18324762 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18324762 | 10.1021/jm701447v | 17-beta-hydroxysteroid dehydrogenase type 1 | 1 |
Data from ChEMBL 36 via Core Engine