Compound Detail
CHEMBL3814374
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CC(C)Oc1cc([C@@](Cc2ccccc2)(NC[C@H](O)CC(F)(F)F)c2cc(F)cc(OC(F)(F)C(F)F)c2)ccc1F
Basic Information
| ChEMBL ID | CHEMBL3814374 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLHDRCOQUOAVMY-AJTFRIOCSA-N |
2
Targets
4
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
609.5
MW (Da)
7.38
ALogP
4
HBA
2
HBD
50.7
PSA (Ų)
0.20
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholesteryl ester transfer protein CHEMBL3572 | IC50 | 8.89 | 8.1 | 1.3 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.59 | 4.57 | 25600.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 330.97 | ng.hr.mL-1 | Mus musculus |
| AUC | 633.3 | ng.hr.mL-1 | Mus musculus |
| AUC | 1623.18 | 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 | = | 1.3 | nM | 8.89 | Inhibition of human recombinant CETP assessed as reduction in [3H]cholesteryl es... | 27256912 |
| Cholesteryl ester transfer protein | IC50 | = | 49.0 | nM | 7.31 | Inhibition of CETP in human whole plasma assessed as reduction in [3H]cholestery... | 27256912 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 25600.0 | nM | 4.59 | Inhibition of recombinant human ERG expressed in HEK293 cells assessed as inhibi... | 27256912 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 28000.0 | nM | 4.55 | 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 | Plasma | 9 |
| 27256912 | 10.1016/j.bmcl.2016.05.058 | Mus musculus | 4 |
| 27256912 | 10.1016/j.bmcl.2016.05.058 | ADMET | 3 |
| 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 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 27256912 | 10.1016/j.bmcl.2016.05.058 | Aorta | 1 |
Data from ChEMBL 36 via Core Engine