Compound Detail

CHEMBL1232784

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

C[C@@H](Cn1ncnn1)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1232784
Phase	Preclinical
Structure Type	MOL
InChI Key	WIGNNIARPGHXFO-JTQLQIEISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.4

MW (Da)

1.89

ALogP

HBA

HBD

112.6

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MAP kinase p38 CHEMBL2094115	IC50	8.7	8.7	2.0	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	8.7	8.7	2.0	1
Blood CHEMBL613416	IC50	8.05	8.05	9.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 14	IC50	=	2.0	nM	8.7	Inhibition of human recombinant p38alpha assessed as incorporation of 33P from g...	21375264
MAP kinase p38	IC50	=	2.0	nM	8.7	Inhibition of MAPK p38 (unknown origin)	29133046
Blood	IC50	=	9.0	nM	8.05	Inhibition of TNFalpha-induced IL1-beta production in human whole blood after 2 ...	21375264

PubMed	DOI	Target Context	# Activities
21375264	10.1021/jm101423y	Caco-2	2
21375264	10.1021/jm101423y	Mitogen-activated protein kinase 14	1
21375264	10.1021/jm101423y	Blood	1
21375264	10.1021/jm101423y	No relevant target	1
21375264	10.1021/jm101423y	Plasma	1
21375264	10.1021/jm101423y	Rattus norvegicus	1
29133046	10.1016/j.ejmech.2017.10.061	MAP kinase p38	1

Data from ChEMBL 36 via Core Engine