Compound Detail

CHEMBL1766490

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Cn1c(=O)c(-c2ccccc2Cl)cc2cnc(NC3CCOCC3)nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1766490
Phase	Preclinical
Structure Type	MOL
InChI Key	QJTIXJPBVMBZGE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

370.8

MW (Da)

3.24

ALogP

HBA

HBD

69.0

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.68

Kd 2 meas. best 9.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 14 CHEMBL260	Kd	9.52	9.52	0.3	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	7.68	7.68	21.0	1
Blood CHEMBL613416	IC50	7.07	7.07	85.7	1
Tyrosine-protein kinase Lck CHEMBL258	Kd	5.75	5.75	1800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 14	Kd	=	0.3	nM	9.52	Inhibition of p38alpha	21375264
Mitogen-activated protein kinase 14	IC50	=	21.0	nM	7.68	Inhibition of human recombinant p38alpha assessed as incorporation of 33P from g...	21375264
Blood	IC50	=	85.7	nM	7.07	Inhibition of TNFalpha-induced IL1-beta production in human whole blood after 2 ...	21375264
Tyrosine-protein kinase Lck	Kd	=	1800.0	nM	5.75	Inhibition of LCK	21375264

PubMed	DOI	Target Context	# Activities
21375264	10.1021/jm101423y	Mitogen-activated protein kinase 14	2
21375264	10.1021/jm101423y	Blood	1
21375264	10.1021/jm101423y	Tyrosine-protein kinase Lck	1

Data from ChEMBL 36 via Core Engine