Compound Detail

CHEMBL193563

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CC(C)C[C@H]1CN(c2cc(-c3ccncc3)c(-c3cccc4ccccc34)nn2)CCN1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL193563
Phase	Preclinical
Structure Type	MOL
InChI Key	KBVXHDANYDKVNW-QFIPXVFZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

423.6

MW (Da)

5.18

ALogP

HBA

HBD

53.9

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.2

Ki 2 meas. best 7.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.53	6.86	29.7	2
THP-1 CHEMBL614245	IC50	7.2	7.2	63.6	1
Cell line CHEMBL614840	IC50	6.26	6.26	547.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	29.7	nM	7.53	Inhibitory activity against mitogen-activated protein kinase p38	15837335
THP-1	IC50	=	63.6	nM	7.2	Inhibitory concentration against TNF-alpha production in THP-1 cells	15837335
Cell line	IC50	=	547.0	nM	6.26	Inhibitory concentration against LPS-induced release of TNF-alpha in human whole...	15837335
Cell line	IC50	=	550.0	nM	6.26	Inhibitory concentration against LPS-induced release of IL-1 beta in human whole...	15837335
Unchecked	Ki	=	650.0	nM	6.19	Inhibitory activity against c-Jun N-terminal kinase 3 (JNK3)	15837335

PubMed	DOI	Target Context	# Activities
15837335	10.1016/j.bmcl.2005.02.010	Unchecked	2
15837335	10.1016/j.bmcl.2005.02.010	Cell line	2
15837335	10.1016/j.bmcl.2005.02.010	THP-1	1

Data from ChEMBL 36 via Core Engine