Compound Detail

CHEMBL220037

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N#Cc1cnc2ccc(NCc3c[nH]cn3)cc2c1Nc1ccc(F)c(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL220037
Phase	Preclinical
Structure Type	MOL
InChI Key	HFOOHVUKODGHBP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.8

MW (Da)

4.98

ALogP

HBA

HBD

89.4

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 14 meas. best 7.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase kinase kinase 8 CHEMBL4899	IC50	7.72	7.7133	19.0	3
Unchecked CHEMBL612545	IC50	7.72	6.19	19.0	3
Epidermal growth factor receptor CHEMBL203	IC50	7.52	7.52	30.0	3
Monocyte CHEMBL614076	IC50	6.22	6.22	600.0	1
MAP kinase p38 CHEMBL2094115	IC50	5.68	5.1	2110.0	2
Blood CHEMBL613416	IC50	5.48	5.48	3300.0	2

Parameter	Value	Units	Species
AUC	171.0	ng.hr.kg/mg/ml	Rattus norvegicus
CL	97.0	mL.min-1.kg-1	Rattus norvegicus
F	1.0	%	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase kinase kinase 8	IC50	=	19.0	nM	7.72	Inhibition of Tpl2 kinase by ELISA	16973359
Unchecked	IC50	=	19.0	nM	7.72	Inhibition of Tpl2 kinase assessed as MEK phosphorylation by ELISA	17664070
Mitogen-activated protein kinase kinase kinase 8	IC50	=	19.0	nM	7.72	Inhibition of Tpl2 kinase by ELISA	19464884
Mitogen-activated protein kinase kinase kinase 8	IC50	=	20.0	nM	7.7	Inhibition of Tpl2 by ELISA	17715908
Epidermal growth factor receptor	IC50	=	30.0	nM	7.52	Inhibition of P-EGFR expressed in A431 cells	17715908
Epidermal growth factor receptor	IC50	=	30.0	nM	7.52	Inhibition of EGFR kinase autophosphorylation in A431 cells	17664070
Epidermal growth factor receptor	IC50	=	30.0	nM	7.52	Inhibition of epidermal growth factor receptor kinase (unknown origin) using [33...	26256032
Monocyte	IC50	=	600.0	nM	6.22	Inhibition of LPS-induced TNFalpha production in human monocytes	17664070
MAP kinase p38	IC50	=	2110.0	nM	5.68	Inhibition of P-p38 kinase in human monocytes	17664070
Unchecked	IC50	=	2400.0	nM	5.62	Inhibition of MEK	17664070
Blood	IC50	=	3300.0	nM	5.48	Inhibition of LPS-induced TNFalpha production in human blood	17664070
Blood	IC50	=	3300.0	nM	5.48	Inhibition of LPS-induced TNFalpha production in human whole blood	19464884
Unchecked	IC50	=	5840.0	nM	5.23	Inhibition of PKA	17664070
MAP kinase p38	IC50	=	30000.0	nM	4.52	Inhibition of p38 kinase	17664070

PubMed	DOI	Target Context	# Activities
17664070	10.1016/j.bmc.2007.06.054	Unchecked	5
16973359	10.1016/j.bmcl.2006.08.102	Monocyte	5
17664070	10.1016/j.bmc.2007.06.054	Rattus norvegicus	3
17664070	10.1016/j.bmc.2007.06.054	MAP kinase p38	2
16973359	10.1016/j.bmcl.2006.08.102	Unchecked	2
16973359	10.1016/j.bmcl.2006.08.102	Mitogen-activated protein kinase kinase kinase 8	2
16973359	10.1016/j.bmcl.2006.08.102	Epidermal growth factor receptor	1
26256032	10.1016/j.ejmech.2015.07.030	Epidermal growth factor receptor	1
17715908	10.1021/jm070436q	Epidermal growth factor receptor	1
17715908	10.1021/jm070436q	Mitogen-activated protein kinase kinase kinase 8	1
17715908	10.1021/jm070436q	Blood	1
16973359	10.1016/j.bmcl.2006.08.102	Mus musculus	1
16973359	10.1016/j.bmcl.2006.08.102	Blood	1
16973359	10.1016/j.bmcl.2006.08.102	Ribosomal protein S6 kinase beta-1	1
16973359	10.1016/j.bmcl.2006.08.102	Protein kinase C (PKC)	1
16973359	10.1016/j.bmcl.2006.08.102	MAP kinase-activated protein kinase 2	1
16973359	10.1016/j.bmcl.2006.08.102	cAMP-dependent protein kinase (PKA)	1
16973359	10.1016/j.bmcl.2006.08.102	CaM kinase II	1
16973359	10.1016/j.bmcl.2006.08.102	Proto-oncogene tyrosine-protein kinase Src	1
16973359	10.1016/j.bmcl.2006.08.102	MAP kinase p38	1

Data from ChEMBL 36 via Core Engine