Compound Detail
CHEMBL4439856
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CC(C)Oc1cc([C@@](Cc2ccccc2)(NC(=O)C(N)C(O)C(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
Basic Information
| ChEMBL ID | CHEMBL4439856 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVECNNURJDVUPS-PUUKEUDRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
638.5
MW (Da)
5.84
ALogP
5
HBA
3
HBD
93.8
PSA (Ų)
0.22
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholesteryl ester transfer protein CHEMBL3572 | IC50 | 8.22 | 7.395 | 6.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholesteryl ester transfer protein | IC50 | = | 6.0 | nM | 8.22 | Inhibition of human recombinant CETP assessed as reduction in [3H]CE/HDL transfe... | 31223447 |
| Cholesteryl ester transfer protein | IC50 | = | 270.0 | nM | 6.57 | Inhibition of CETP in human whole plasma assessed as reduction in [3H]-CE/HDL tr... | 31223447 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31223447 | 10.1021/acsmedchemlett.9b00086 | Cholesteryl ester transfer protein | 2 |
| 31223447 | 10.1021/acsmedchemlett.9b00086 | ADMET | 2 |
| 31223447 | 10.1021/acsmedchemlett.9b00086 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine