Compound Detail
CHEMBL188699
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O=C(/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1)Nc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL188699 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCCIHAQNDCTXTJ-KGVSQERTSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
6.88
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.85
IC50 3 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 5.85 | 5.27 | 1400.0 | 2 |
| NB-4 CHEMBL614188 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| IGROV-1 CHEMBL613984 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
| Retinoic acid receptor beta CHEMBL2008 | EC50 | 5.11 | 5.11 | 7700.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 1400.0 | nM | 5.85 | Effective concentration against retinoic acid receptor gamma in COS-7 cells co-e... | 16033272 |
| NB-4 | IC50 | = | 2000.0 | nM | 5.7 | Concentration of compound required for inhibition of (NB4) human promyelocytic l... | 16033272 |
| IGROV-1 | IC50 | = | 6600.0 | nM | 5.18 | Concentration of compound required for inhibition of (IGROV-1) human ovarian car... | 16033272 |
| Retinoic acid receptor beta | EC50 | = | 7700.0 | nM | 5.11 | Effective concentration against retinoic acid receptor beta in COS-7 cells co-ex... | 16033272 |
| NON-PROTEIN TARGET | IC50 | = | 10500.0 | nM | 4.98 | Concentration of compound required for inhibition of (IGROV-1/Pt1) human cisplat... | 16033272 |
| Unchecked | EC50 | = | 20300.0 | nM | 4.69 | Effective concentration against retinoic acid receptor alpha in COS-7 cells co-e... | 16033272 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16033272 | 10.1021/jm049440h | IGROV-1 | 2 |
| 16033272 | 10.1021/jm049440h | Unchecked | 2 |
| 16033272 | 10.1021/jm049440h | NON-PROTEIN TARGET | 1 |
| 16033272 | 10.1021/jm049440h | NB-4 | 1 |
| 16033272 | 10.1021/jm049440h | Retinoic acid receptor beta | 1 |
Data from ChEMBL 36 via Core Engine