Compound Detail

CHEMBL383994

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C#Cc1c(N)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)nc1OCC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL383994
Phase	Preclinical
Structure Type	MOL
InChI Key	CEFDHULRYUTNDO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

373.4

MW (Da)

1.38

ALogP

HBA

HBD

111.4

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	6.52	6.52	300.0	1
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	6.46	6.46	349.9	2
c-Jun N-terminal kinase, JNK CHEMBL2096667	IC50	5.72	5.72	1890.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 9	IC50	=	300.0	nM	6.52	Inhibition of JNK2 by ATF2 phosphorylation assay	16971120
Mitogen-activated protein kinase 8	IC50	=	350.0	nM	6.46	Inhibition of JNK1 by ATF2 phosphorylation assay	16971120
Mitogen-activated protein kinase 8	IC50	=	349.95	nM	6.46	Inhibition of JNK1	17602798
c-Jun N-terminal kinase, JNK	IC50	=	1890.0	nM	5.72	Inhibition of PcJun phosphorylation in HepG2 cells	16971120

PubMed	DOI	Target Context	# Activities
16971120	10.1016/j.bmcl.2006.08.097	Mitogen-activated protein kinase 8	1
16971120	10.1016/j.bmcl.2006.08.097	Mitogen-activated protein kinase 9	1
16971120	10.1016/j.bmcl.2006.08.097	c-Jun N-terminal kinase, JNK	1
17602798	10.1016/j.ejmech.2007.04.020	Mitogen-activated protein kinase 8	1

Data from ChEMBL 36 via Core Engine