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Compound Detail

CHEMBL69563

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CCc1cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL69563
Phase Preclinical
Structure Type MOL
InChI Key VHSPKQAESIGBIC-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

565.9
MW (Da)
7.86
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23ClF7NO3
MW 565.91
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.04

Activity Summary

IC50 8 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholesteryl ester transfer protein
CHEMBL3572
 IC50 8.52 7.1257 3.0 7
Cholesteryl ester transfer protein
CHEMBL1163116
 IC50 7.52 7.52 30.0 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 CETP-mediated transfer of [3H]cholesteryl ester from HDL donar par... 19236017
Cholesteryl ester transfer protein IC50 = 3.0 nM 8.52 Inhibition of CETP-mediated transfer of [3H]cholesteryl ester from HDL donar par... 19236017
Cholesteryl ester transfer protein IC50 = 30.0 nM 7.52 Compound was tested in vitro for inhibitory activity against recombinant human c... 12747787
Cholesteryl ester transfer protein IC50 = 30.0 nM 7.52 Inhibition of CETP 17604633
Cholesteryl ester transfer protein IC50 = 30.0 nM 7.52 Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters ... 20116902
Cholesteryl ester transfer protein IC50 = 59.0 nM 7.23 Inhibition of CETP-mediated transfer of [3H]cholesteryl ester from HDL donar par... 19236017
Cholesteryl ester transfer protein IC50 = 900.0 nM 6.05 Compound was tested in vitro for inhibitory activity against recombinant human c... 12747787
Cholesteryl ester transfer protein IC50 = 29998.53 nM 4.52 Inhibition of CETP (unknown origin)-mediated [3H]cholesteryl ester transfer from... -

Literature References

PubMed DOI Target Context # Activities
19236017 10.1021/jm801319d Cholesteryl ester transfer protein 3
12747787 10.1021/jm020528+ 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
- 10.1007/s00044-004-0104-9 Cholesteryl ester transfer protein 1

Data from ChEMBL 36 via Core Engine