Compound Detail
CHEMBL68856
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CC(C)(C)c1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
Basic Information
| ChEMBL ID | CHEMBL68856 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBCYRJMHJBESOS-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
559.5
MW (Da)
7.94
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholesteryl ester transfer protein CHEMBL1163116 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Cholesteryl ester transfer protein CHEMBL3572 | IC50 | 7.1 | 5.905 | 80.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholesteryl ester transfer protein | IC50 | = | 80.0 | nM | 7.1 | Compound was tested in vitro for inhibitory activity against recombinant human c... | 12747787 |
| Cholesteryl ester transfer protein | IC50 | = | 80.0 | nM | 7.1 | Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters ... | 20116902 |
| Cholesteryl ester transfer protein | IC50 | = | 100.0 | nM | 7.0 | Inhibition of CETP | 17604633 |
| Cholesteryl ester transfer protein | IC50 | = | 3800.0 | nM | 5.42 | Compound was tested in vitro for inhibitory activity against recombinant human c... | 12747787 |
| Cholesteryl ester transfer protein | IC50 | = | 80001.84 | nM | 4.1 | Inhibition of CETP (unknown origin)-mediated [3H]cholesteryl ester transfer from... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12747787 | 10.1021/jm020528+ | Cholesteryl ester transfer protein | 2 |
| 17604633 | 10.1016/j.bmc.2007.06.021 | Cholesteryl ester transfer protein | 1 |
| 20116902 | 10.1016/j.ejmech.2009.12.070 | Cholesteryl ester transfer protein | 1 |
| - | 10.1007/s00044-004-0104-9 | Cholesteryl ester transfer protein | 1 |
Data from ChEMBL 36 via Core Engine