Compound Detail
CHEMBL188026
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Nc1ccccc1NC(=O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL188026 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWNQOPMOUOSBEO-KPKJPENVSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
6.76
ALogP
3
HBA
3
HBD
75.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.05
IC50 3 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.05 | 5.395 | 900.0 | 2 |
| NB-4 CHEMBL614188 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| IGROV-1 CHEMBL613984 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Retinoic acid receptor beta CHEMBL2008 | EC50 | 4.75 | 4.75 | 17600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 900.0 | nM | 6.05 | Effective concentration against retinoic acid receptor gamma in COS-7 cells co-e... | 16033272 |
| NB-4 | IC50 | = | 1800.0 | nM | 5.75 | Concentration of compound required for inhibition of (NB4) human promyelocytic l... | 16033272 |
| NON-PROTEIN TARGET | IC50 | = | 2000.0 | nM | 5.7 | Concentration of compound required for inhibition of (IGROV-1/Pt1) human cisplat... | 16033272 |
| IGROV-1 | IC50 | = | 2100.0 | nM | 5.68 | Concentration of compound required for inhibition of (IGROV-1) human ovarian car... | 16033272 |
| Retinoic acid receptor beta | EC50 | = | 17600.0 | nM | 4.75 | Effective concentration against retinoic acid receptor beta in COS-7 cells co-ex... | 16033272 |
| Unchecked | EC50 | = | 18200.0 | nM | 4.74 | 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