Compound Detail
CHEMBL514745
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C/C(=C\Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2O)c1O)COC(=O)/C=C/c1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL514745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXQUTHYOIGFGPG-MPKNGZDBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
502.5
MW (Da)
4.86
ALogP
8
HBA
5
HBD
144.5
PSA (Ų)
0.12
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aromatase CHEMBL1978 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aromatase | IC50 | = | 500.0 | nM | 6.3 | Inhibition of aromatase from human placental microsomes | 11678652 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11678652 | 10.1021/np010288l | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine