Compound Detail
CHEMBL3134108
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COc1cc(O)c([C@H]2C[C@@H](c3ccccc3)Oc3c(C=O)c(O)cc(O)c32)c(O)c1C(=O)/C=C/c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3134108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OACOFTWOXMNEJW-UDJACXQRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
538.5
MW (Da)
5.88
ALogP
8
HBA
4
HBD
133.5
PSA (Ų)
0.13
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of aromatase (unknown origin) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C3MD00166K | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine