Compound Detail

CHEMBL3931873

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COc1nn2cc(-c3cc4ccccc4o3)nc2s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3931873
Phase	Preclinical
Structure Type	MOL
InChI Key	KNYUOTYXWJPDBX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

271.3

MW (Da)

3.21

ALogP

HBA

HBD

52.6

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proteinase-activated receptor 4 CHEMBL4691	IC50	8.77	7.168	1.7	5

Parameter	Value	Units	Species
T1/2	0.115	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proteinase-activated receptor 4	IC50	=	1.69	nM	8.77	Antagonist activity at PAR4 (unknown origin) assessed as inhibition of activatin...	27777004
Proteinase-activated receptor 4	IC50	=	4.0	nM	8.4	Antagonist activity at full-length human PAR4 expressed in HEK293 cells assessed...	31246024
Proteinase-activated receptor 4	IC50	=	58.8	nM	7.23	Antagonist activity at PAR4 (unknown origin) assessed as inhibition of gamma-thr...	27777004
Proteinase-activated receptor 4	IC50	=	240.0	nM	6.62	Antagonist activity at PAR4 in human washed platelets assessed as inhibition of ...	31246024
Proteinase-activated receptor 4	IC50	=	15000.0	nM	4.82	Antagonist activity at PAR4 in human platelet rich plasma assessed as inhibition...	31246024

PubMed	DOI	Target Context	# Activities
31246024	10.1021/acs.jmedchem.9b00186	ADMET	3
31246024	10.1021/acs.jmedchem.9b00186	Proteinase-activated receptor 4	3
27777004	10.1016/j.bmcl.2016.10.020	Proteinase-activated receptor 4	2
38552183	10.1021/acs.jmedchem.3c02099	Plasma	2
27777004	10.1016/j.bmcl.2016.10.020	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine