Compound Detail
CHEMBL4797108
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COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)nc1CN1C(=O)N[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL4797108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBIYJKFFDZZNNT-OQRWROFFSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
712.6
MW (Da)
8.54
ALogP
5
HBA
2
HBD
104.7
PSA (Ų)
0.19
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholesteryl ester transfer protein CHEMBL3572 | IC50 | 7.77 | 7.105 | 17.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholesteryl ester transfer protein | IC50 | = | 17.0 | nM | 7.77 | Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transf... | 33161125 |
| Cholesteryl ester transfer protein | IC50 | = | 364.0 | nM | 6.44 | Inhibition of CETP in 95% human serum assessed as inhibition of transfer of [3H]... | 33161125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33161125 | 10.1016/j.bmcl.2020.127668 | Cholesteryl ester transfer protein | 2 |
| 33161125 | 10.1016/j.bmcl.2020.127668 | Unchecked | 2 |
| 33161125 | 10.1016/j.bmcl.2020.127668 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine