Compound Detail

CHEMBL1836350

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CC(CC(=O)O)N1Cc2ccc(NC(=O)c3ccc(N4CCNCC4)cc3)cc2C1=O.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1836350
Phase	Preclinical
Structure Type	MOL
InChI Key	DSAMJFLLUBEPQJ-UHFFFAOYSA-N
Parent Compound	CHEMBL1852793
Active Moiety	CHEMBL1852793

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

422.5

MW (Da)

2.17

ALogP

HBA

HBD

102.0

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Integrin alpha-IIb/beta-3 CHEMBL2093869	IC50	7.43	7.43	37.0	1
Integrin alpha-2/beta-3 CHEMBL2111461	IC50	7.43	7.43	37.0	1
Platelet CHEMBL4296519	IC50	5.43	5.43	3740.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Integrin alpha-2/beta-3	IC50	=	37.0	nM	7.43	Displacement of FITC-labeled fibrinogen from alpha2beta3 in human platelets	21852128
Integrin alpha-IIb/beta-3	IC50	=	37.0	nM	7.43	Inhibition of FITC-labeled fibrinogen binding to integrin alpha2bbeta3 receptor ...	23757209
Platelet	IC50	=	3740.0	nM	5.43	Inhibition of ADP-induced platelet aggregation in human platelet rich plasma by ...	21852128
Platelet	IC50	=	3740.0	nM	5.43	Inhibition of ADP-induced human platelet aggregation in platelet-rich plasma by ...	23757209

PubMed	DOI	Target Context	# Activities
21852128	10.1016/j.bmcl.2011.07.063	Integrin alpha-2/beta-3	1
21852128	10.1016/j.bmcl.2011.07.063	Platelet	1
23757209	10.1016/j.bmc.2013.05.019	Integrin alpha-IIb/beta-3	1
23757209	10.1016/j.bmc.2013.05.019	Platelet	1

Data from ChEMBL 36 via Core Engine