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Compound Detail

CHEMBL1800807

ANACETRAPIB
🧪 Phase III
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🧪 Phase III
COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1800807
Name ANACETRAPIB
Phase Phase III
Structure Type MOL
InChI Key MZZLGJHLQGUVPN-HAWMADMCSA-N

Known Names

Anacetrapib MK-0859 MK0859
2
Targets
13
Activities
2
Assay Types
16
PK Parameters
20
Publications
3
Known Names
7
Indications
1
Mechanisms

Molecular Properties

637.5
MW (Da)
9.76
ALogP
3
HBA
0
HBD
38.8
PSA (Ų)
0.25
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -cetrapib
USAN Year 2007

Extended Properties

Molecular Formula C30H25F10NO3
MW 637.51
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness -0.15

Mechanism of Action

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

Indications

Atherosclerosis Coronary Disease Hypercholesterolemia Hyperlipoproteinemia Type II Hyperlipoproteinemia Type II Lipid Metabolism Disorders Hyperlipidemias

Activity Summary

IC50 12 meas. best 7.77
EC50 1 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholesteryl ester transfer protein
CHEMBL3572
 IC50 7.77 7.495 17.0 12
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 5.41 5.41 3900.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 11.0 mL.min-1.kg-1 Mus musculus
CL 11.0 mL.min-1.kg-1 Mus musculus
Cmax 280.0 nM Mus musculus
Cmax 280.0 nM Mus musculus
F 15.0 % Mus musculus
F 15.0 % Mus musculus
T1/2 3.6 hr Mus musculus
T1/2 83.0 hr Homo sapiens
T1/2 60.0 hr Homo sapiens
T1/2 3.6 hr Mus musculus
T1/2 121.0 hr Mus musculus
T1/2 27.0 hr Mus musculus
T1/2 49.0 hr Mus musculus
T1/2 150.0 hr Mus musculus
Tmax 1.0 hr Mus musculus
Vd 2.0 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholesteryl ester transfer protein IC50 = 17.0 nM 7.77 Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transf... 34375108
Cholesteryl ester transfer protein IC50 = 17.2 nM 7.76 Inhibition of human recombinant CETP-mediated cholesteryl ester transfer activit... 21682257
Cholesteryl ester transfer protein IC50 = 17.2 nM 7.76 Inhibition of CETP-mediated neutral lipid transfer by fluorometric analysis 22142541
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 = 33.8 nM 7.47 Inhibition of recombinant human CETP after 3 hrs using fluorescent cholesteryl c... 28802120
Cholesteryl ester transfer protein IC50 = 36.0 nM 7.44 Inhibition of human CETP 31780304
Cholesteryl ester transfer protein IC50 = 40.0 nM 7.4 Inhibition of recombinant CETP (unknown origin) assessed as inhibition of BODIPY... 27490022
Cholesteryl ester transfer protein IC50 = 40.0 nM 7.4 Inhibition of recombinant full length human CETP expressed in CHO cells assessed... 27750148
Cholesteryl ester transfer protein IC50 = 45.0 nM 7.35 Inhibition of recombinant CETP (unknown origin) assessed as inhibition of transf... 34375108
Cholesteryl ester transfer protein IC50 = 46.0 nM 7.34 Inhibition of CETP in human plasma assessed as reduction in fluorescent intensit... 22497761
Cholesteryl ester transfer protein IC50 = 53.0 nM 7.28 Inhibition of CETP in 95% human serum assessed as inhibition of transfer of [3H]... 33161125
Cholesteryl ester transfer protein IC50 = 60.0 nM 7.22 Inhibition of full-length human recombinant CETP expressed in CHO cells by BODIP... 26993745
Nuclear receptor subfamily 1 group I member 2 EC50 = 3900.0 nM 5.41 Transactivation of PXR (unknown origin) 34375108

Literature References

PubMed DOI Target Context # Activities
21682257 10.1021/jm200484c Mus musculus 13
34375108 10.1021/acs.jmedchem.1c00959 ADMET 9
29035537 10.1021/acs.jmedchem.7b00900 Serum 5
29035537 10.1021/acs.jmedchem.7b00900 Syrian golden hamster 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
28802120 10.1016/j.ejmech.2017.08.012 Mus musculus 4
33161125 10.1016/j.bmcl.2020.127668 Cholesteryl ester transfer protein 4
32182061 10.1021/acs.jmedchem.9b01877 ADMET 4
34375108 10.1021/acs.jmedchem.1c00959 Unchecked 4
34375108 10.1021/acs.jmedchem.1c00959 Cholesteryl ester transfer protein 4
25265559 10.1021/jm500431d ADMET 4
29035537 10.1021/acs.jmedchem.7b00900 ADMET 3
25265559 10.1021/jm500431d Muscle 2
29035537 10.1021/acs.jmedchem.7b00900 Cholesteryl ester transfer protein 2
28802120 10.1016/j.ejmech.2017.08.012 Cavia porcellus 2
31780304 10.1016/j.bmcl.2019.126824 Cholesteryl ester transfer protein 2
25265559 10.1021/jm500431d Plasma 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
25265559 10.1021/jm500431d Kidney 2
21682257 10.1021/jm200484c Cholesteryl ester transfer protein 2

Data from ChEMBL 36 via Core Engine