Compound Detail

CHEMBL365359

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C[C@H](Nc1nccc(-c2cc(C3CCNCC3)nnc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL365359
Phase	Preclinical
Structure Type	MOL
InChI Key	ZXONHXQWZPBOLO-SFHVURJKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

504.6

MW (Da)

6.26

ALogP

HBA

HBD

75.6

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.28

Ki 2 meas. best 8.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	8.8	7.3	1.6	2
THP-1 CHEMBL614245	IC50	8.28	8.28	5.3	1
Cell line CHEMBL614840	IC50	6.21	6.01	610.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	1.6	nM	8.8	Inhibitory activity against mitogen-activated protein kinase p38	15837335
THP-1	IC50	=	5.3	nM	8.28	Inhibitory concentration against TNF-alpha production in THP-1 cells	15837335
Cell line	IC50	=	610.0	nM	6.21	Inhibitory concentration against LPS-induced release of IL-1 beta in human whole...	15837335
Cell line	IC50	=	1563.0	nM	5.81	Inhibitory concentration against LPS-induced release of TNF-alpha in human whole...	15837335
Unchecked	Ki	=	1584.0	nM	5.8	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