Compound Detail
CHEMBL4545593
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CNC(C(=O)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(C(F)(F)F)c1)C(O)(C(F)(F)F)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4545593 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBZWCXAGWSUVPL-JFGZAKSSSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
614.5
MW (Da)
6.03
ALogP
3
HBA
3
HBD
61.4
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholesteryl ester transfer protein CHEMBL3572 | IC50 | 6.85 | 6.03 | 140.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholesteryl ester transfer protein | IC50 | = | 140.0 | nM | 6.85 | Inhibition of human recombinant CETP assessed as reduction in [3H]CE/HDL transfe... | 31223447 |
| Cholesteryl ester transfer protein | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of CETP in human whole plasma assessed as reduction in [3H]-CE/HDL tr... | 31223447 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of human ERG expressed in HEK293 cells by whole cell patch clamp meth... | 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