Compound Detail

CHEMBL58328

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O=C(O)C[C@H](NC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O)c1cccnc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL58328
Phase	Preclinical
Structure Type	MOL
InChI Key	SUTFGPKMGSBIER-FQEVSTJZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

437.5

MW (Da)

0.82

ALogP

HBA

HBD

114.9

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.89

Kd 2 meas. best 9.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Integrin alpha-IIb/beta-3 CHEMBL2093869	Kd	9.6	9.035	0.2	2
Integrin alpha-IIb/beta-3 CHEMBL2093869	IC50	7.89	7.89	13.0	1
Homo sapiens CHEMBL372	IC50	7.89	7.89	13.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Integrin alpha-IIb/beta-3	Kd	=	0.25	nM	9.6	Competition with [1251]L-692,884 for binding to purified alpha IIb/beta3 integri...	10987423
Integrin alpha-IIb/beta-3	Kd	=	3.4	nM	8.47	Binding affinity to resting form of alpha IIb/beta3 integrin by flow cytometry u...	10987423
Integrin alpha-IIb/beta-3	IC50	=	13.0	nM	7.89	Inhibition of aggregation of human gel-filtered platelets measured by light tran...	10987423
Homo sapiens	IC50	=	13.0	nM	7.89	in vitro inhibition of human gel-filtered platelets using ADP agonist	8917647

PubMed	DOI	Target Context	# Activities
10987423	10.1016/s0960-894x(00)00385-1	Integrin alpha-IIb/beta-3	4
8917647	10.1021/jm9604787	Canis familiaris	2
8917647	10.1021/jm9604787	Homo sapiens	1

Data from ChEMBL 36 via Core Engine