Compound Detail

CHEMBL258202

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CC[C@@H](C)Nc1ncc(C(=O)Nc2cc(C(=O)NC)ccc2C)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL258202
Phase	Preclinical
Structure Type	MOL
InChI Key	OYOUIHFZUAKCEF-LLVKDONJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

346.5

MW (Da)

3.27

ALogP

HBA

HBD

83.1

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 13 meas. best 8.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 11 CHEMBL3961	IC50	8.82	8.74	1.5	3
PBMC CHEMBL613107	IC50	8.54	7.77	2.9	2
MAP kinase p38 CHEMBL2094115	IC50	8.46	8.46	3.5	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	8.46	8.43	3.5	4
Blood CHEMBL613416	IC50	7.27	6.745	54.0	2
Tyrosine-protein kinase Lck CHEMBL258	IC50	4.66	4.66	22000.0	1

Parameter	Value	Units	Species
AUC	8661.5	ng.hr.mL-1	Rattus norvegicus
CL	14.1	mL.min-1.kg-1	Rattus norvegicus
Cmax	8700.0	nM	Rattus norvegicus
F	75.0	%	Rattus norvegicus
T1/2	1.8	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 11	IC50	=	1.5	nM	8.82	Inhibition of human p38beta	18313298
Mitogen-activated protein kinase 11	IC50	=	2.0	nM	8.7	Inhibition of p38beta (unknown origin)	23746475
Mitogen-activated protein kinase 11	IC50	=	2.0	nM	8.7	Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate...	23746475
PBMC	IC50	=	2.9	nM	8.54	Inhibition of LPS-induced TNFalpha biosynthesis in human PBMC	18313298
Mitogen-activated protein kinase 14	IC50	=	3.5	nM	8.46	Inhibition of human p38alpha	18313298
MAP kinase p38	IC50	=	3.5	nM	8.46	Inhibition of MAPK p38 (unknown origin)	29133046
Mitogen-activated protein kinase 14	IC50	=	3.5	nM	8.46	Inhibition of P38alpha MAPK (unknown origin)	31445234
Mitogen-activated protein kinase 14	IC50	=	4.0	nM	8.4	Inhibition of p38alpha (unknown origin)	23746475
Mitogen-activated protein kinase 14	IC50	=	4.0	nM	8.4	Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrat...	23746475
Blood	IC50	=	54.0	nM	7.27	Inhibition of LPS-induced TNFalpha production in human whole blood	18313298
PBMC	IC50	=	99.0	nM	7.0	Inhibition of LPS-induced IL1-beta production in human PBMC	18313298
Blood	IC50	=	600.0	nM	6.22	Inhibition of LPS-induced IL1-beta production in human whole blood	18313298
Tyrosine-protein kinase Lck	IC50	=	22000.0	nM	4.66	Inhibition of Lck	18313298

PubMed	DOI	Target Context	# Activities
18313298	10.1016/j.bmcl.2008.02.031	Rattus norvegicus	12
18313298	10.1016/j.bmcl.2008.02.031	Serum	3
23746475	10.1016/j.bmcl.2013.05.047	Mitogen-activated protein kinase 14	2
23746475	10.1016/j.bmcl.2013.05.047	Mitogen-activated protein kinase 11	2
18313298	10.1016/j.bmcl.2008.02.031	PBMC	2
18313298	10.1016/j.bmcl.2008.02.031	Blood	2
18313298	10.1016/j.bmcl.2008.02.031	Liver microsomes	2
23746475	10.1016/j.bmcl.2013.05.047	Unchecked	2
18313298	10.1016/j.bmcl.2008.02.031	Liver	1
18313298	10.1016/j.bmcl.2008.02.031	Mitogen-activated protein kinase 11	1
18313298	10.1016/j.bmcl.2008.02.031	No relevant target	1
18313298	10.1016/j.bmcl.2008.02.031	Homo sapiens	1
18313298	10.1016/j.bmcl.2008.02.031	Voltage-gated inwardly rectifying potassium channel KCNH2	1
18313298	10.1016/j.bmcl.2008.02.031	Cytochrome P450 3A4	1
18313298	10.1016/j.bmcl.2008.02.031	Cytochrome P450 2D6	1
18313298	10.1016/j.bmcl.2008.02.031	Cytochrome P450 2C19	1
18313298	10.1016/j.bmcl.2008.02.031	Cytochrome P450 2C9	1
31445234	10.1016/j.ejmech.2019.111624	Mitogen-activated protein kinase 14	1
18313298	10.1016/j.bmcl.2008.02.031	Tyrosine-protein kinase Lck	1
18313298	10.1016/j.bmcl.2008.02.031	Mitogen-activated protein kinase 14	1

Data from ChEMBL 36 via Core Engine