Compound Detail

CHEMBL2425641

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COc1cccc2c1cnn2-c1ccnc(N[C@H]2CC[C@H](O)CC2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2425641
Phase	Preclinical
Structure Type	MOL
InChI Key	MUNGYPZWBYEXFS-JOCQHMNTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

339.4

MW (Da)

2.54

ALogP

HBA

HBD

85.1

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	7.64	7.64	23.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	6.75	6.75	178.0	1
c-Jun N-terminal kinase, JNK CHEMBL2096667	IC50	5.51	5.51	3100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 8	IC50	=	23.0	nM	7.64	Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) ph...	23352510
Mitogen-activated protein kinase 9	IC50	=	178.0	nM	6.75	Inhibition of human JNK2 assessed as inhibition of GST-tagged ATF2 (19 to 96) ph...	23352510
c-Jun N-terminal kinase, JNK	IC50	=	3100.0	nM	5.51	Inhibition of JNK in human SW1353 cells assessed as inhibition of TNFalpha-induc...	23352510

PubMed	DOI	Target Context	# Activities
23352510	10.1016/j.bmcl.2012.12.047	Mitogen-activated protein kinase 9	2
23352510	10.1016/j.bmcl.2012.12.047	c-Jun N-terminal kinase, JNK	1
23352510	10.1016/j.bmcl.2012.12.047	Mitogen-activated protein kinase 8	1

Data from ChEMBL 36 via Core Engine