Compound Detail

CHEMBL436291

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

N[C@H](CNc1cc(-c2ccncc2)c(-c2cccc3ccccc23)nn1)Cc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL436291
Phase	Preclinical
Structure Type	MOL
InChI Key	GRGBIILCNWAXOF-QHCPKHFHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

431.5

MW (Da)

5.34

ALogP

HBA

HBD

76.7

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.3

Ki 2 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	8.15	7.14	7.0	2
THP-1 CHEMBL614245	IC50	7.3	7.3	50.1	1
Cell line CHEMBL614840	IC50	6.78	6.56	165.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	7.0	nM	8.15	Inhibitory activity against mitogen-activated protein kinase p38	15837335
THP-1	IC50	=	50.1	nM	7.3	Inhibitory concentration against TNF-alpha production in THP-1 cells	15837335
Cell line	IC50	=	165.0	nM	6.78	Inhibitory concentration against LPS-induced release of TNF-alpha in human whole...	15837335
Cell line	IC50	=	454.0	nM	6.34	Inhibitory concentration against LPS-induced release of IL-1 beta in human whole...	15837335
Unchecked	Ki	=	735.0	nM	6.13	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