Compound Detail

CHEMBL220128

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O=C(O)CC(NC(=O)c1cccc(C(=O)Nc2ccc3c(c2)CNCC3)c1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL220128
Phase	Preclinical
Structure Type	MOL
InChI Key	OCNALRIBAIFGLP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

443.5

MW (Da)

3.53

ALogP

HBA

HBD

107.5

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Integrin alpha-IIb/beta-3 CHEMBL2093869	IC50	9.0	8.3	1.0	2
Integrin alpha-2/beta-3 CHEMBL2111461	IC50	9.0	9.0	1.0	1
Plasma CHEMBL613652	IC50	7.6	7.6	25.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Integrin alpha-2/beta-3	IC50	=	1.0	nM	9.0	Displacement of FITC-Fg from integrin alpha2beta3 receptor expressed in human ac...	16919941
Integrin alpha-IIb/beta-3	IC50	=	1.0	nM	9.0	Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet assess...	20598885
Plasma	IC50	=	25.0	nM	7.6	Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma by ...	16919941
Integrin alpha-IIb/beta-3	IC50	=	25.0	nM	7.6	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