Compound Detail
CHEMBL3657535
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COc1ccc(-c2c(C)cc(C(=O)O)cc2C)cc1-c1ncc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
Basic Information
| ChEMBL ID | CHEMBL3657535 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGTXNRGATFMNEY-NCZODNFJSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
738.6
MW (Da)
10.19
ALogP
5
HBA
1
HBD
89.0
PSA (Ų)
0.20
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholesteryl ester transfer protein CHEMBL3572 | IC50 | 6.37 | 6.37 | 427.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholesteryl ester transfer protein | IC50 | = | 427.0 | nM | 6.37 | Scintillation Proximity Assay (SPA): First, low density lipoprotein (LDL) (Merid... | - |
| Unchecked | IC50 | = | 750.0 | nM | 6.12 | In vivo inhibition of CETP in po dosed NFR-transgenic mouse measured at 60 mins | 34375108 |
| Cytochrome P450 2C8 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of CYP2C8 (unknown origin) | 34375108 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34375108 | 10.1021/acs.jmedchem.1c00959 | No relevant target | 1 |
| 34375108 | 10.1021/acs.jmedchem.1c00959 | Unchecked | 1 |
| 34375108 | 10.1021/acs.jmedchem.1c00959 | Cytochrome P450 2C8 | 1 |
Data from ChEMBL 36 via Core Engine