Compound Detail

CHEMBL265032

Enter ChEMBL ID:

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

C[C@H](Nc1cc(-c2cc(C3CCNCC3)nnc2-c2cccc(C(F)(F)F)c2)ccn1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL265032
Phase	Preclinical
Structure Type	MOL
InChI Key	GIIJYBGGSHHNBP-IBGZPJMESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

503.6

MW (Da)

6.86

ALogP

HBA

HBD

62.7

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.67

Ki 2 meas. best 8.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	8.68	7.115	2.1	2
THP-1 CHEMBL614245	IC50	7.67	7.67	21.5	1
Cell line CHEMBL614840	IC50	6.34	5.785	453.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	2.1	nM	8.68	Inhibitory activity against mitogen-activated protein kinase p38	15837335
THP-1	IC50	=	21.5	nM	7.67	Inhibitory concentration against TNF-alpha production in THP-1 cells	15837335
Cell line	IC50	=	453.0	nM	6.34	Inhibitory concentration against LPS-induced release of IL-1 beta in human whole...	15837335
Unchecked	Ki	=	2790.0	nM	5.55	Inhibitory activity against c-Jun N-terminal kinase 3 (JNK3)	15837335
Cell line	IC50	=	5850.0	nM	5.23	Inhibitory concentration against LPS-induced release of TNF-alpha in human whole...	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