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Compound Detail

CHEMBL419781

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CC(C)(C)Oc1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL419781
Phase Preclinical
Structure Type MOL
InChI Key KUHXSXNKGUUNBT-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

459.5
MW (Da)
6.59
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28F3NO3
MW 459.51
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.77

Activity Summary

IC50 4 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholesteryl ester transfer protein
CHEMBL1163116
 IC50 6.18 6.18 660.0 1
Cholesteryl ester transfer protein
CHEMBL3572
 IC50 6.18 5.6333 660.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholesteryl ester transfer protein IC50 = 660.0 nM 6.18 Concentration required for 50% inhibition of cholesteryl ester transfer protein ... 12190312
Cholesteryl ester transfer protein IC50 = 660.0 nM 6.18 Inhibition of CETP 17604633
Cholesteryl ester transfer protein IC50 = 660.0 nM 6.18 Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters ... 20116902
Cholesteryl ester transfer protein IC50 = 29000.0 nM 4.54 Inhibition of cholesteryl ester transfer protein in presence of human serum 12190312

Literature References

PubMed DOI Target Context # Activities
12190312 10.1021/jm020038h Cholesteryl ester transfer protein 2
17604633 10.1016/j.bmc.2007.06.021 Cholesteryl ester transfer protein 1
20116902 10.1016/j.ejmech.2009.12.070 Cholesteryl ester transfer protein 1

Data from ChEMBL 36 via Core Engine