Compound Detail
CHEMBL75732
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COc1ccc(C2=Cc3ccc(C(=O)O)cc3OC2)cc1C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
Basic Information
| ChEMBL ID | CHEMBL75732 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCERSGNVDIKWSP-PSAKPEQJSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
5.79
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.68
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor beta CHEMBL2008 | Ki | 7.15 | 7.15 | 71.0 | 1 |
| Retinoic acid receptor gamma CHEMBL2003 | Ki | 6.76 | 6.76 | 174.0 | 1 |
| Retinoic acid receptor alpha CHEMBL2055 | Ki | 6.12 | 6.12 | 764.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor beta | Ki | = | 71.0 | nM | 7.15 | Binding affinity towards Retinoic acid receptor beta | - |
| Retinoic acid receptor gamma | Ki | = | 174.0 | nM | 6.76 | Binding affinity towards Retinoic acid receptor gamma | - |
| Retinoic acid receptor alpha | Ki | = | 764.0 | nM | 6.12 | Binding affinity towards Retinoic acid receptor alpha | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00405-8 | F9 | 1 |
| - | 10.1016/S0960-894X(97)00405-8 | Retinoic acid receptor alpha | 1 |
| - | 10.1016/S0960-894X(97)00405-8 | Retinoic acid receptor beta | 1 |
| - | 10.1016/S0960-894X(97)00405-8 | Retinoic acid receptor gamma | 1 |
| - | 10.1016/S0960-894X(97)00405-8 | Retinoic acid receptor RXR-alpha | 1 |
Data from ChEMBL 36 via Core Engine