Compound Detail
CHEMBL67129
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CCc1cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@@H](O)C(F)(F)F)c2)ccc1Cl
Basic Information
| ChEMBL ID | CHEMBL67129 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHSPKQAESIGBIC-HSZRJFAPSA-N |
2
Targets
6
Activities
1
Assay Types
10
PK Parameters
5
Publications
0
Known Names
Molecular Properties
565.9
MW (Da)
7.86
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholesteryl ester transfer protein CHEMBL3572 | IC50 | 9.11 | 6.62 | 0.8 | 5 |
| Cholesteryl ester transfer protein CHEMBL1163116 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.382 | ug h ml-1 kg-1 | Mus musculus |
| AUC | 19.7 | ug h ml-1 kg-1 | Cricetinae |
| CL | 130.7 | mL.min-1.kg-1 | Mus musculus |
| CL | 3.5 | mL.min-1.kg-1 | Cricetinae |
| T1/2 | 0.042 | hr | Mus musculus |
| T1/2 | 0.18 | hr | Cricetinae |
| T1/2 | 0.51 | hr | Mus musculus |
| T1/2 | 4.4 | hr | Cricetinae |
| T1/2 | 16.0 | hr | Mus musculus |
| T1/2 | 5.1 | hr | Cricetinae |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholesteryl ester transfer protein | IC50 | = | 0.77 | nM | 9.11 | Compound was tested in vitro for inhibitory activity against recombinant human c... | 12747787 |
| Cholesteryl ester transfer protein | IC50 | = | 4.0 | nM | 8.4 | Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters ... | 20116902 |
| Cholesteryl ester transfer protein | IC50 | = | 73.0 | nM | 7.14 | Compound was tested in vitro for inhibitory activity against recombinant human c... | 12747787 |
| 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 | = | 3000.0 | nM | 5.52 | Compound was tested in vitro for inhibitory activity against recombinant human c... | 12747787 |
| Cholesteryl ester transfer protein | IC50 | = | 59000.0 | nM | 4.23 | Compound was tested in vitro for inhibitory activity against recombinant human c... | 12747787 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12747787 | 10.1021/jm020528+ | Mus musculus | 7 |
| 12747787 | 10.1021/jm020528+ | Hamster | 7 |
| 12747787 | 10.1021/jm020528+ | Cholesteryl ester transfer protein | 5 |
| 20116902 | 10.1016/j.ejmech.2009.12.070 | Cholesteryl ester transfer protein | 1 |
| 26985312 | 10.1021/acsmedchemlett.5b00404 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine