Compound Detail

CHEMBL210928

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CCOc1nc(NC(=O)Cc2cc(OC)c(S(C)(=O)=O)cc2OC)cc(N)c1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL210928
Phase	Preclinical
Structure Type	MOL
InChI Key	JUKUQWGWZSESAV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

443.9

MW (Da)

2.32

ALogP

HBA

HBD

129.8

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 8.52

IC50 2 meas. best 7.44

EC50 1 meas. best 5.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	8.52	8.46	3.0	2
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	8.0	8.0	10.0	1
c-Jun N-terminal kinase, JNK CHEMBL2096667	Ki	7.89	7.89	13.0	1
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	7.44	7.44	36.0	1
Mitogen-activated protein kinase 10 CHEMBL2637	Ki	7.21	7.21	61.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	7.16	7.16	70.0	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	5.8	5.8	1584.9	1
c-Jun N-terminal kinase, JNK CHEMBL2096667	EC50	5.76	5.76	1750.0	1

Parameter	Value	Units	Species
AUC	3000.0	ng.hr.mL-1	Rattus norvegicus
AUC	1500.0	ng.hr.mL-1	Rattus norvegicus
CL	28.33	mL.min-1.kg-1	Rattus norvegicus
Cmax	1420.0	nM	Rattus norvegicus
F	49.0	%	Rattus norvegicus
T1/2	0.8	hr	Rattus norvegicus
T1/2	2.1	hr	Rattus norvegicus
Tmax	0.67	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 8	Ki	=	3.0	nM	8.52	Inhibition of JNK1-mediated ATF2 phosphorylation	16759099
Mitogen-activated protein kinase 8	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 9	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
c-Jun N-terminal kinase, JNK	Ki	=	13.0	nM	7.89	Inhibition of cJun phosphorylation in HepG2 cell line	16759099
Mitogen-activated protein kinase 8	IC50	=	36.0	nM	7.44	Inhibition of JNK1-mediated ATF2 phosphorylation	16759099
Mitogen-activated protein kinase 10	Ki	=	61.0	nM	7.21	Inhibition of JNK3-mediated ATF2 phosphorylation	16759099
Mitogen-activated protein kinase 9	IC50	=	70.0	nM	7.16	Inhibition of JNK2-mediated ATF2 phosphorylation	16759099
Tyrosine-protein kinase FRK	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
c-Jun N-terminal kinase, JNK	EC50	=	1750.0	nM	5.76	Inhibition of cJun phosphorylation in HepG2 cell line	16759099

PubMed	DOI	Target Context	# Activities
16759099	10.1021/jm060199b	Rattus norvegicus	10
16759099	10.1021/jm060199b	c-Jun N-terminal kinase, JNK	2
16759099	10.1021/jm060199b	Mitogen-activated protein kinase 8	2
16759099	10.1021/jm060199b	Aurora kinase B	1
16759099	10.1021/jm060199b	Casein kinase I isoform delta	1
16759099	10.1021/jm060199b	Casein kinase II	1
16759099	10.1021/jm060199b	Serine/threonine-protein kinase Chk2	1
16759099	10.1021/jm060199b	Cyclin-dependent kinase 5	1
16759099	10.1021/jm060199b	Cyclin-dependent kinase 2	1
16759099	10.1021/jm060199b	Activated CDC42 kinase 1	1
16759099	10.1021/jm060199b	Cyclin-dependent kinase 1	1
16759099	10.1021/jm060199b	MAP/microtubule affinity-regulating kinase 3	1
16759099	10.1021/jm060199b	Tyrosine-protein kinase Blk	1
16759099	10.1021/jm060199b	Aurora kinase A	1
16759099	10.1021/jm060199b	Tyrosine-protein kinase ABL1	1
16759099	10.1021/jm060199b	AMP-activated protein kinase, AMPK	1
16759099	10.1021/jm060199b	RAC-gamma serine/threonine-protein kinase	1
16759099	10.1021/jm060199b	RAC-beta serine/threonine-protein kinase	1
16759099	10.1021/jm060199b	RAC-alpha serine/threonine-protein kinase	1
16759099	10.1021/jm060199b	Calcium/calmodulin-dependent protein kinase type IV	1

Data from ChEMBL 36 via Core Engine