Compound Detail
CHEMBL1159458
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@](C)(CO)[C@@](C)(O)[C@](C)(O)[C@@]3(C)O[C@]3(C)OC(C)(C)[C@](C)(O)[C@@](C)(O)[C@H]3O)cc2O)cc1O
Basic Information
| ChEMBL ID | CHEMBL1159458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CHXGEQWNFRZIOC-DTGSAVRCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
724.8
MW (Da)
1.78
ALogP
15
HBA
9
HBD
245.3
PSA (Ų)
0.16
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.92 | 8.92 | 1.2 | 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 | Ki | = | 0.4 | nM | 9.4 | In vitro inhibitory activity against human type 1 5-alpha reductase | 8057283 |
| Unchecked | Ki | = | 1.2 | nM | 8.92 | 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 |
Data from ChEMBL 36 via Core Engine