Compound Detail

CHEMBL412281

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CNC(=O)c1ccc(C)c(Nc2nc(NC)nc3c2cnn3-c2ccccc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL412281
Phase	Preclinical
Structure Type	MOL
InChI Key	XTTRZMGIAJVRQG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

387.4

MW (Da)

3.27

ALogP

HBA

HBD

96.8

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 11 CHEMBL3961	IC50	7.92	7.92	12.0	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	7.85	7.85	14.0	1
PBMC CHEMBL613107	IC50	6.29	6.29	513.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 11	IC50	=	12.0	nM	7.92	Inhibition of p38beta	18359226
Mitogen-activated protein kinase 14	IC50	=	14.0	nM	7.85	Inhibition of human recombinant p38alpha-mediated myelin basic protein phosphory...	18359226
PBMC	IC50	=	513.0	nM	6.29	Inhibition of LPS-induced TNFalpha production in human PBMC	18359226

PubMed	DOI	Target Context	# Activities
18359226	10.1016/j.bmcl.2008.03.019	Mitogen-activated protein kinase 14	1
18359226	10.1016/j.bmcl.2008.03.019	PBMC	1
18359226	10.1016/j.bmcl.2008.03.019	Mitogen-activated protein kinase 11	1
18359226	10.1016/j.bmcl.2008.03.019	Mitogen-activated protein kinase 12	1
18359226	10.1016/j.bmcl.2008.03.019	Mitogen-activated protein kinase 13	1

Data from ChEMBL 36 via Core Engine