Compound Detail

CHEMBL240431

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c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)oc3nccc(NCCN4CCNCC4)c23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL240431
Phase	Preclinical
Structure Type	MOL
InChI Key	JPVQIIJQJZQGID-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

511.7

MW (Da)

4.95

ALogP

HBA

HBD

65.8

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase Lck CHEMBL258	IC50	7.27	7.27	54.0	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	6.96	6.96	110.0	1
Activated CDC42 kinase 1 CHEMBL4599	IC50	6.77	6.77	170.0	1
T-cell CHEMBL614309	IC50	6.77	6.48	170.0	2
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.68	6.68	210.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase Lck	IC50	=	54.0	nM	7.27	Inhibition of Lck by HTRF assay	17276681
Tyrosine-protein kinase JAK3	IC50	=	110.0	nM	6.96	Inhibition of JAK3	17276681
Activated CDC42 kinase 1	IC50	=	170.0	nM	6.77	Inhibition of Ack1	17276681
T-cell	IC50	=	170.0	nM	6.77	Inhibition of T cell activation in human mixed lymphocyte reaction	17276681
Vascular endothelial growth factor receptor 2	IC50	=	210.0	nM	6.68	Inhibition of KDR	17276681
T-cell	IC50	=	650.0	nM	6.19	Inhibition of anti-CD3/CD28-induced IL2 secretion in human T cells	17276681

PubMed	DOI	Target Context	# Activities
17276681	10.1016/j.bmcl.2007.01.048	T-cell	2
17276681	10.1016/j.bmcl.2007.01.048	Tyrosine-protein kinase Lck	1
17276681	10.1016/j.bmcl.2007.01.048	Vascular endothelial growth factor receptor 2	1
17276681	10.1016/j.bmcl.2007.01.048	Activated CDC42 kinase 1	1
17276681	10.1016/j.bmcl.2007.01.048	Tyrosine-protein kinase JAK3	1

Data from ChEMBL 36 via Core Engine