Compound Detail
CHEMBL3890759
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COC(=O)COc1cnc(N(CC2=C(c3cc(C(C)C)ccc3OC)CCC(C)(C)C2)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1
Basic Information
| ChEMBL ID | CHEMBL3890759 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKHXEZHYIRJGSE-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
679.7
MW (Da)
8.87
ALogP
7
HBA
0
HBD
73.8
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholesteryl ester transfer protein CHEMBL3572 | IC50 | 6.04 | 6.04 | 910.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholesteryl ester transfer protein | IC50 | = | 910.0 | nM | 6.04 | Inhibition of recombinant CETP (unknown origin) assessed as inhibition of BODIPY... | 27490022 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27490022 | 10.1016/j.ejmech.2016.07.065 | Cholesteryl ester transfer protein | 1 |
Data from ChEMBL 36 via Core Engine