Compound Detail
CHEMBL4878757
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COc1ncc(-c2cc(-c3ccc(C(=O)O)cc3C)ccc2OC)c(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)n1
Basic Information
| ChEMBL ID | CHEMBL4878757 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LSQOLRUKRIEHLA-HPGBDJQBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
675.6
MW (Da)
7.95
ALogP
7
HBA
1
HBD
111.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholesteryl ester transfer protein CHEMBL3572 | IC50 | 7.09 | 7.09 | 82.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholesteryl ester transfer protein | IC50 | = | 82.0 | nM | 7.09 | Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transf... | 34375108 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34375108 | 10.1021/acs.jmedchem.1c00959 | Unchecked | 4 |
| 34375108 | 10.1021/acs.jmedchem.1c00959 | Cholesteryl ester transfer protein | 2 |
| 34375108 | 10.1021/acs.jmedchem.1c00959 | No relevant target | 2 |
| 34375108 | 10.1021/acs.jmedchem.1c00959 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 34375108 | 10.1021/acs.jmedchem.1c00959 | Solute carrier organic anion transporter family member 1B1 | 1 |
Data from ChEMBL 36 via Core Engine