Compound Detail
CHEMBL2152167
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O=C(N[C@@H]1CCC(F)(F)C1)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
Basic Information
| ChEMBL ID | CHEMBL2152167 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AMAKXBAXHDIALG-IBVKSMDESA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
589.9
MW (Da)
7.08
ALogP
3
HBA
2
HBD
63.2
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholesteryl ester transfer protein CHEMBL3572 | IC50 | 9.0 | 8.06 | 1.0 | 2 |
| Mus musculus CHEMBL375 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1888.4 | 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 | = | 1.0 | nM | 9.0 | Inhibition of human recombinant CETP using [3H]cholesterol ester/HDL as substrat... | 22995620 |
| Cholesteryl ester transfer protein | IC50 | = | 76.0 | nM | 7.12 | Inhibition of CETP in human plasma using [3H]cholesterol ester/HDL as substrate ... | 22995620 |
| Mus musculus | IC50 | = | 110.0 | nM | 6.96 | Ex vivo inhibition of CETP in plasma of po dosed transgenic mouse expressing hum... | 22995620 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22995620 | 10.1016/j.bmcl.2012.08.011 | Mus musculus | 5 |
| 22995620 | 10.1016/j.bmcl.2012.08.011 | Plasma | 3 |
| 22995620 | 10.1016/j.bmcl.2012.08.011 | Cholesteryl ester transfer protein | 2 |
| 22995620 | 10.1016/j.bmcl.2012.08.011 | Liver microsomes | 2 |
| 22995620 | 10.1016/j.bmcl.2012.08.011 | Liver | 1 |
Data from ChEMBL 36 via Core Engine