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Compound Detail

CHEMBL479527

TORCETRAPIB
🧪 Phase III
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🧪 Phase III
CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL479527
Name TORCETRAPIB
Phase Phase III
Structure Type MOL
InChI Key CMSGWTNRGKRWGS-NQIIRXRSSA-N

Known Names

CP-529,414 CP-529414 Torcetrapib
3
Targets
12
Activities
1
Assay Types
2
PK Parameters
20
Publications
3
Known Names
9
Indications
1
Mechanisms

Molecular Properties

600.5
MW (Da)
8.20
ALogP
4
HBA
0
HBD
59.1
PSA (Ų)
0.32
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -cetrapib
USAN Year 2002

Extended Properties

Molecular Formula C26H25F9N2O4
MW 600.48
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness -0.85

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Cholesteryl ester transfer protein inhibitor INHIBITOR Cholesteryl ester transfer protein ✓ ✓

Indications

Coronary Disease Hypercholesterolemia Hyperlipidemia, Familial Combined Hyperlipidemias Hyperlipoproteinemia Type II Hyperlipoproteinemia Type III Hyperlipoproteinemia Type IV Hypertriglyceridemia Lipid Metabolism Disorders

Activity Summary

IC50 12 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholesteryl ester transfer protein
CHEMBL3572
 IC50 8.52 7.631 3.0 10
Homo sapiens
CHEMBL372
 IC50 7.3 7.3 50.0 1
Mus musculus
CHEMBL375
 IC50 6.8 6.8 160.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 39031.2 ng.hr.mL-1 Mus musculus
T1/2 221.0 hr Homo sapiens

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 plasma CETP assessed as [3H]cholesterol ester transfer after... 20137927
Cholesteryl ester transfer protein IC50 = 12.0 nM 7.92 Inhibition of human recombinant CETP assessed as reduction in [3H]CE/HDL transfe... 31223447
Cholesteryl ester transfer protein IC50 = 13.0 nM 7.89 Inhibition of CETP-mediated BODIPY-labeled cholesteryl ester transfer after 45 m... 24900324
Cholesteryl ester transfer protein IC50 = 18.0 nM 7.75 Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microem... 20137927
Cholesteryl ester transfer protein IC50 = 18.0 nM 7.75 Inhibition of CETP in human plasma measured every 30 mins for 120 mins by fluore... 29035537
Cholesteryl ester transfer protein IC50 = 20.0 nM 7.7 Inhibition of human plasma CETP assessed as cholesterol ester transfer after 24 ... 20137927
Cholesteryl ester transfer protein IC50 = 39.0 nM 7.41 Inhibition of CETP in human plasma assessed as reduction in fluorescent intensit... 22497761
Cholesteryl ester transfer protein IC50 = 39.0 nM 7.41 Inhibition of CETP in human plasma assessed as transfer of fluorescently labelle... 22543028
Homo sapiens IC50 = 50.0 nM 7.3 In vivo inhibition of CETP in human whole plasma at 120 mg for 14 days 27010500
Cholesteryl ester transfer protein IC50 = 100.0 nM 7.0 Inhibition of CETP in human whole plasma assessed as reduction in [3H]-CE/HDL tr... 31223447
Cholesteryl ester transfer protein IC50 = 110.0 nM 6.96 Inhibition of CETP-mediated [3H]cholesteryl ester transfer activity in human pla... 22650305
Mus musculus IC50 = 160.0 nM 6.8 Inhibition of [3H]cholesteryl ester transfer from HDL to LDL in human CETP expre... 22650305

Literature References

PubMed DOI Target Context # Activities
19236017 10.1021/jm801319d Cynomolgus monkey 9
22650305 10.1021/jm300611v Mus musculus 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
20137927 10.1016/j.bmcl.2010.01.071 Cholesteryl ester transfer protein 3
29035537 10.1021/acs.jmedchem.7b00900 Rattus norvegicus 2
31223447 10.1021/acsmedchemlett.9b00086 NCI-H295R 2
31223447 10.1021/acsmedchemlett.9b00086 Cholesteryl ester transfer protein 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
22497761 10.1016/j.bmcl.2012.03.075 ADMET 2
24900324 10.1021/ml100309n Cholesteryl ester transfer protein 1
29035537 10.1021/acs.jmedchem.7b00900 Cholesteryl ester transfer protein 1
27010500 10.1016/j.bmc.2015.12.010 Homo sapiens 1
- 10.6019/EOS300108 HepG2 1
22497761 10.1016/j.bmcl.2012.03.075 Cholesteryl ester transfer protein 1
19236017 10.1021/jm801319d Mus musculus 1
19236017 10.1021/jm801319d Hamster 1
19236017 10.1021/jm801319d Endothelial lipase 1
19236017 10.1021/jm801319d Hepatic triacylglycerol lipase 1

Data from ChEMBL 36 via Core Engine