Compound Detail

CHEMBL218963

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COc1ccc(C(CC(=O)O)NC(=O)c2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL218963
Phase	Preclinical
Structure Type	MOL
InChI Key	VHKHAQYPTPVIAP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

473.5

MW (Da)

3.54

ALogP

HBA

HBD

116.8

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Integrin alpha-IIb/beta-3 CHEMBL2093869	IC50	9.1	8.435	0.8	2
Integrin alpha-2/beta-3 CHEMBL2111461	IC50	9.1	9.1	0.8	1
Plasma CHEMBL613652	IC50	7.77	7.77	17.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Integrin alpha-2/beta-3	IC50	=	0.8	nM	9.1	Displacement of FITC-Fg from integrin alpha2beta3 receptor expressed in human ac...	16919941
Integrin alpha-IIb/beta-3	IC50	=	0.8	nM	9.1	Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet assess...	20598885
Plasma	IC50	=	17.0	nM	7.77	Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma by ...	16919941
Integrin alpha-IIb/beta-3	IC50	=	17.0	nM	7.77	Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet rich p...	20598885

PubMed	DOI	Target Context	# Activities
20598885	10.1016/j.bmcl.2010.06.051	Integrin alpha-IIb/beta-3	2
16919941	10.1016/j.bmcl.2006.07.090	Integrin alpha-2/beta-3	1
16919941	10.1016/j.bmcl.2006.07.090	Plasma	1

Data from ChEMBL 36 via Core Engine