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Compound Detail

CHEMBL297971

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OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL297971
Phase Preclinical
Structure Type MOL
InChI Key XNYMOOHZPFZFJE-UHFFFAOYSA-N
2
Targets
11
Activities
1
Assay Types
1
PK Parameters
8
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 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholesteryl ester transfer protein
CHEMBL3572
 IC50 6.85 6.126 140.0 10
Cholesteryl ester transfer protein
CHEMBL1163116
 IC50 6.7 6.7 200.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 10.0 % Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholesteryl ester transfer protein IC50 = 140.0 nM 6.85 Concentration required for 50% inhibition of cholesteryl ester transfer protein ... 12190312
Cholesteryl ester transfer protein IC50 = 140.0 nM 6.85 Compound was tested in vitro for inhibitory activity against recombinant human c... 12747787
Cholesteryl ester transfer protein IC50 = 140.0 nM 6.85 Inhibition of CETP 17604633
Cholesteryl ester transfer protein IC50 = 200.0 nM 6.7 Inhibition of recombinant human CETP-mediated transfer of [3H]CE from HDL to LDL 11101348
Cholesteryl ester transfer protein IC50 = 200.0 nM 6.7 In vitro human CETP inhibitory activity was assessed by measuring the rate of [3... 11425523
Cholesteryl ester transfer protein IC50 = 200.0 nM 6.7 Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters ... 20116902
Cholesteryl ester transfer protein IC50 = 200.0 nM 6.7 Inhibition of recombinant human CETP in buffer assessed as transfer of [3H]-chol... 26200936
Cholesteryl ester transfer protein IC50 = 5600.0 nM 5.25 Inhibition of cholesteryl ester transfer protein in presence of human serum 12190312
Cholesteryl ester transfer protein IC50 = 6000.0 nM 5.22 Tested for inhibiting CETP-mediated transfer of [3H]-CE from HDL to LDL in vitro... 11101348
Cholesteryl ester transfer protein IC50 = 6000.0 nM 5.22 Compound was tested in vitro for inhibitory activity against recombinant human c... 12747787
Cholesteryl ester transfer protein IC50 = 12000.0 nM 4.92 Concentration required for 50% Inhibition against Cholesteryl ester transfer pro... 12190312

Literature References

PubMed DOI Target Context # Activities
12190312 10.1021/jm020038h Cholesteryl ester transfer protein 4
12190312 10.1021/jm020038h Mus musculus 3
11101348 10.1021/jm000337b Cholesteryl ester transfer protein 2
12747787 10.1021/jm020528+ Cholesteryl ester transfer protein 2
11425523 10.1016/s0960-894x(01)00244-x Cholesteryl ester transfer protein 1
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
26200936 10.1021/acs.jmedchem.5b00258 Cholesteryl ester transfer protein 1

Data from ChEMBL 36 via Core Engine