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Compound Detail

CHEMBL303954

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O[C@H](CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL303954
Phase Preclinical
Structure Type MOL
InChI Key XNYMOOHZPFZFJE-OAQYLSRUSA-N
2
Targets
11
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

503.4
MW (Da)
6.65
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.31
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20F7NO3
MW 503.41
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.84

Activity Summary

IC50 11 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholesteryl ester transfer protein
CHEMBL3572
 IC50 8.52 6.9467 3.0 9
Cholesteryl ester transfer protein
CHEMBL1163116
 IC50 7.7 7.7 20.0 1

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 CETP by scintillation proximity assay 18374566
Cholesteryl ester transfer protein IC50 = 20.0 nM 7.7 Concentration required for 50% inhibition of cholesteryl ester transfer protein ... 12190312
Cholesteryl ester transfer protein IC50 = 20.0 nM 7.7 Inhibition of recombinant human CETP-mediated transfer of [3H]CE from HDL to LDL 11101348
Cholesteryl ester transfer protein IC50 = 20.0 nM 7.7 Inhibition of CETP assessed as transfer of [3H]cholesterol esters from HDL to LD... 17521912
Cholesteryl ester transfer protein IC50 = 20.0 nM 7.7 Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters ... 20116902
Cholesteryl ester transfer protein IC50 = 36.0 nM 7.44 Inhibition of CETP in human whole plasma 18374566
Cholesteryl ester transfer protein IC50 = 600.0 nM 6.22 Inhibition of cholesteryl ester transfer protein in presence of human serum 12190312
Cholesteryl ester transfer protein IC50 = 600.0 nM 6.22 Tested for inhibiting CETP-mediated transfer of [3H]-CE from HDL to LDL in vitro... 11101348
Cholesteryl ester transfer protein IC50 = 600.0 nM 6.22 Inhibition of human CETP assessed as transfer of [3H]cholesterol esters from HDL... 17521912
Cholesteryl ester transfer protein IC50 = 16000.0 nM 4.8 Compound was tested in vitro for inhibitory activity against recombinant human c... 12747787

Literature References

PubMed DOI Target Context # Activities
12190312 10.1021/jm020038h Cholesteryl ester transfer protein 3
11101348 10.1021/jm000337b Cholesteryl ester transfer protein 2
12747787 10.1021/jm020528+ Cholesteryl ester transfer protein 2
17521912 10.1016/j.bmc.2007.04.031 Cholesteryl ester transfer protein 2
18374566 10.1016/j.bmcl.2008.03.030 Cholesteryl ester transfer protein 2
20116902 10.1016/j.ejmech.2009.12.070 Cholesteryl ester transfer protein 1

Data from ChEMBL 36 via Core Engine