Compound Detail
CHEMBL3813720
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OC(CN[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)CC(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3813720 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBROGAQWWPPLOD-BVHINDKJSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
568.9
MW (Da)
6.50
ALogP
4
HBA
2
HBD
54.4
PSA (Ų)
0.26
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholesteryl ester transfer protein CHEMBL3572 | IC50 | 8.82 | 7.52 | 1.5 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 10279.84 | ng.hr.mL-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholesteryl ester transfer protein | IC50 | = | 1.5 | nM | 8.82 | Inhibition of human recombinant CETP assessed as reduction in [3H]cholesteryl es... | 27256912 |
| Cholesteryl ester transfer protein | IC50 | = | 600.0 | nM | 6.22 | Inhibition of CETP in human whole plasma assessed as reduction in [3H]cholestery... | 27256912 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27256912 | 10.1016/j.bmcl.2016.05.058 | Plasma | 3 |
| 27256912 | 10.1016/j.bmcl.2016.05.058 | Cholesteryl ester transfer protein | 2 |
| 27256912 | 10.1016/j.bmcl.2016.05.058 | Liver microsome | 2 |
| 27256912 | 10.1016/j.bmcl.2016.05.058 | ADMET | 1 |
| 27256912 | 10.1016/j.bmcl.2016.05.058 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine