Compound Detail
CHEMBL4457286
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CC(C)Oc1cc([C@@](Cc2ccccc2)(NC(=O)C(N)C(O)(C(F)(F)F)C(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
Basic Information
| ChEMBL ID | CHEMBL4457286 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGQVLXBSKRJXSV-ANWICMFUSA-N |
2
Targets
3
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
706.5
MW (Da)
6.77
ALogP
5
HBA
3
HBD
93.8
PSA (Ų)
0.18
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholesteryl ester transfer protein CHEMBL3572 | IC50 | 8.52 | 7.885 | 3.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.36 | 4.36 | 44000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.4 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 12.0 | % | Rattus norvegicus |
| T1/2 | 1.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholesteryl ester transfer protein | IC50 | = | 3.0 | nM | 8.52 | Inhibition of human recombinant CETP assessed as reduction in [3H]CE/HDL transfe... | 31223447 |
| Cholesteryl ester transfer protein | IC50 | = | 56.0 | nM | 7.25 | Inhibition of CETP in human whole plasma assessed as reduction in [3H]-CE/HDL tr... | 31223447 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 44000.0 | nM | 4.36 | 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 | ADMET | 6 |
| 31223447 | 10.1021/acsmedchemlett.9b00086 | Cholesteryl ester transfer protein | 3 |
| 31223447 | 10.1021/acsmedchemlett.9b00086 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 31223447 | 10.1021/acsmedchemlett.9b00086 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine