Compound Detail

CHEMBL4448253

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NC(C(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)C(O)(C(F)(F)F)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4448253
Phase	Preclinical
Structure Type	MOL
InChI Key	ZHNVPGYPGBIXIY-BPARTEKVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

665.9

MW (Da)

5.90

ALogP

HBA

HBD

97.5

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholesteryl ester transfer protein CHEMBL3572	IC50	7.28	6.41	53.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholesteryl ester transfer protein	IC50	=	53.0	nM	7.28	Inhibition of human recombinant CETP assessed as reduction in [3H]CE/HDL transfe...	31223447
Cholesteryl ester transfer protein	IC50	=	80.0	nM	7.1	Inhibition of human recombinant CETP assessed as reduction in [3H]CE/HDL transfe...	31223447
Cholesteryl ester transfer protein	IC50	=	940.0	nM	6.03	Inhibition of CETP in human whole plasma assessed as reduction in [3H]-CE/HDL tr...	31223447
Cholesteryl ester transfer protein	IC50	=	5900.0	nM	5.23	Inhibition of CETP in human whole plasma assessed as reduction in [3H]-CE/HDL tr...	31223447

PubMed	DOI	Target Context	# Activities
31223447	10.1021/acsmedchemlett.9b00086	Cholesteryl ester transfer protein	4
31223447	10.1021/acsmedchemlett.9b00086	ADMET	4
31223447	10.1021/acsmedchemlett.9b00086	Voltage-gated inwardly rectifying potassium channel KCNH2	2

Data from ChEMBL 36 via Core Engine