Compound Detail
CHEMBL69187
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O=[N+]([O-])c1ccccc1Oc1cccc(N(Cc2cccc(OC(F)(F)C(F)F)c2)CC(O)C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL69187 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBGWYQVCWCVNRF-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
548.4
MW (Da)
6.55
ALogP
6
HBA
1
HBD
85.1
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholesteryl ester transfer protein CHEMBL1163116 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Cholesteryl ester transfer protein CHEMBL3572 | IC50 | 6.4 | 6.4 | 398.1 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholesteryl ester transfer protein | IC50 | = | 400.0 | nM | 6.4 | Compound was tested in vitro for inhibitory activity against recombinant human c... | 12747787 |
| Cholesteryl ester transfer protein | IC50 | = | 400.0 | nM | 6.4 | Inhibition of CETP | 17604633 |
| Cholesteryl ester transfer protein | IC50 | = | 398.11 | nM | 6.4 | Inhibition of CETP | 17604633 |
| Cholesteryl ester transfer protein | IC50 | = | 400.0 | nM | 6.4 | Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters ... | 20116902 |
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 | 2 |
| 20116902 | 10.1016/j.ejmech.2009.12.070 | Cholesteryl ester transfer protein | 1 |
Data from ChEMBL 36 via Core Engine