Compound Detail

CHEMBL569263

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N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCCCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL569263
Phase	Preclinical
Structure Type	MOL
InChI Key	AEAYDNFPSLYSOA-UIUQJESISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

699.6

MW (Da)

3.94

ALogP

HBA

HBD

172.8

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Integrin alpha-4/beta-1 CHEMBL1907599	IC50	9.96	8.53	0.1	2
Integrin alpha-4 CHEMBL278	IC50	9.96	9.96	0.1	2

Parameter	Value	Units	Species
Cmax	3.0	nM	Rattus norvegicus
Cmax	245.0	nM	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Integrin alpha-4/beta-1	IC50	=	0.11	nM	9.96	Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with...	19713111
Integrin alpha-4	IC50	=	0.11	nM	9.96	Inhibition of human VLA4	20022493
Integrin alpha-4	IC50	=	0.11	nM	9.96	Inhibition of human VLA4 in presence of 90% human plasma	20022493
Integrin alpha-4/beta-1	IC50	=	80.0	nM	7.1	Receptor occupancy of VLA4 in whole blood washed with buffer containing non acti...	19713111

PubMed	DOI	Target Context	# Activities
19713111	10.1016/j.bmcl.2009.07.111	Integrin alpha-4/beta-1	2
20022493	10.1016/j.bmcl.2009.12.009	Integrin alpha-4	2
20022493	10.1016/j.bmcl.2009.12.009	Rattus norvegicus	2
20022493	10.1016/j.bmcl.2009.12.009	Cytochrome P450 3A4	1

Data from ChEMBL 36 via Core Engine