Compound Detail
CHEMBL4876714
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CC(C)c1cc(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c(Cl)cc1F
Basic Information
| ChEMBL ID | CHEMBL4876714 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RIYNILFKRCWZEO-SXBQZSJRSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
641.9
MW (Da)
10.41
ALogP
2
HBA
0
HBD
29.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.12
IC50 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholesteryl ester transfer protein CHEMBL3572 | IC50 | 7.52 | 7.52 | 30.4 | 1 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 5.12 | 5.12 | 7500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholesteryl ester transfer protein | IC50 | = | 30.4 | nM | 7.52 | Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transf... | 34375108 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 7500.0 | nM | 5.12 | Transactivation of PXR (unknown origin) | 34375108 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34375108 | 10.1021/acs.jmedchem.1c00959 | Nuclear receptor subfamily 1 group I member 2 | 2 |
| 34375108 | 10.1021/acs.jmedchem.1c00959 | Cholesteryl ester transfer protein | 2 |
Data from ChEMBL 36 via Core Engine