Compound Detail

CHEMBL4228379

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Cn1cncc1-c1ncc(-c2ncc(-c3ncc(-c4ccccc4)n3C)n2C)n1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4228379
Phase	Preclinical
Structure Type	MOL
InChI Key	JYKZQFAVSJPBQM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

398.5

MW (Da)

3.29

ALogP

HBA

HBD

71.3

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.95

EC50 2 meas. best 5.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PCSK9/LDLR CHEMBL4523996	EC50	5.22	5.22	6000.0	2
Proprotein convertase subtilisin/kexin type 9 CHEMBL2929	IC50	4.95	4.95	11200.0	1
PCSK9/LDLR CHEMBL4523996	IC50	4.95	4.95	11200.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PCSK9/LDLR	EC50	=	6000.0	nM	5.22	Inhibition of PCSK9 (unknown origin) interaction with LDLR expressed in human He...	31260298
PCSK9/LDLR	EC50	=	6000.0	nM	5.22	Inhibition of PCSK9-LDLR protein-protein interaction in human HepG2 cells assess...	36446632
Proprotein convertase subtilisin/kexin type 9	IC50	=	11200.0	nM	4.95	Inhibition of binding of full-length recombinant human PCSK9 (M1 to Q692 residue...	29519739
PCSK9/LDLR	IC50	=	11200.0	nM	4.95	Inhibition of recombinant His-tagged PCSK9 (unknown origin) binding to recombina...	31260298
PCSK9/LDLR	IC50	=	11200.0	nM	4.95	Inhibition of PCSK9-LDLR (unknown origin) protein-protein interaction	36446632

PubMed	DOI	Target Context	# Activities
31260298	10.1021/acs.jmedchem.9b00402	PCSK9/LDLR	2
36446632	10.1021/acs.jmedchem.2c01290	PCSK9/LDLR	2
29519739	10.1016/j.bmcl.2018.02.046	Proprotein convertase subtilisin/kexin type 9	1

Data from ChEMBL 36 via Core Engine