Compound Detail
CHEMBL3813836
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CC(C)Oc1cc([C@@](Cc2ccccc2)(NC[C@@H](O)C(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
Basic Information
| ChEMBL ID | CHEMBL3813836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZZQOPUUGKMRNW-AOYPEHQESA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
595.5
MW (Da)
6.99
ALogP
4
HBA
2
HBD
50.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholesteryl ester transfer protein CHEMBL3572 | IC50 | 8.74 | 8.0 | 1.8 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholesteryl ester transfer protein | IC50 | = | 1.8 | nM | 8.74 | Inhibition of human recombinant CETP assessed as reduction in [3H]cholesteryl es... | 27256912 |
| Cholesteryl ester transfer protein | IC50 | = | 55.0 | nM | 7.26 | Inhibition of CETP in human whole plasma assessed as reduction in [3H]cholestery... | 27256912 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of recombinant human ERG flux expressed in HEK293 cells by patch clam... | 27256912 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27256912 | 10.1016/j.bmcl.2016.05.058 | Cholesteryl ester transfer protein | 2 |
| 27256912 | 10.1016/j.bmcl.2016.05.058 | Liver microsome | 2 |
| 27256912 | 10.1016/j.bmcl.2016.05.058 | ADMET | 1 |
| 27256912 | 10.1016/j.bmcl.2016.05.058 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine