Compound Detail

CHEMBL220812

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CC(C)NC(=O)c1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL220812
Phase	Preclinical
Structure Type	MOL
InChI Key	COOCCMZGCSDHLF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

415.5

MW (Da)

1.01

ALogP

HBA

HBD

155.0

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	6.92	6.92	120.0	1
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	6.37	6.37	429.5	2
c-Jun N-terminal kinase, JNK CHEMBL2096667	IC50	5.54	5.54	2900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 9	IC50	=	120.0	nM	6.92	Inhibition of JNK2 by ATF2 phosphorylation assay	16971120
Mitogen-activated protein kinase 8	IC50	=	430.0	nM	6.37	Inhibition of JNK1 by ATF2 phosphorylation assay	16971120
Mitogen-activated protein kinase 8	IC50	=	429.54	nM	6.37	Inhibition of JNK1	17602798
c-Jun N-terminal kinase, JNK	IC50	=	2900.0	nM	5.54	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