Compound Detail

CHEMBL230232

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N#Cc1cnc2c(Br)cc(NCc3c[nH]nn3)cc2c1Nc1ccc(F)c(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL230232
Phase	Preclinical
Structure Type	MOL
InChI Key	KEZDJRADZYWSSG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

472.7

MW (Da)

5.14

ALogP

HBA

HBD

102.3

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 7.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase kinase kinase 8 CHEMBL4899	IC50	7.75	7.75	18.0	2
Epidermal growth factor receptor CHEMBL203	IC50	6.0	6.0	1000.0	1
Monocyte CHEMBL614076	IC50	5.75	5.75	1800.0	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	5.44	5.44	3600.0	1
Unchecked CHEMBL612545	IC50	5.4	5.4	4000.0	1
Blood CHEMBL613416	IC50	5.38	5.38	4200.0	1
MAP kinase-activated protein kinase 2 CHEMBL2208	IC50	4.45	4.38	35800.0	2
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	4.39	4.39	40800.0	2

Parameter	Value	Units	Species
CL	29.0	mL.min-1.kg-1	Rattus norvegicus
F	2.0	%	Rattus norvegicus
T1/2	3.2	hr	Rattus norvegicus
T1/2	3.9	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase kinase kinase 8	IC50	=	18.0	nM	7.75	Inhibition of Tpl2 by ELISA	17715908
Mitogen-activated protein kinase kinase kinase 8	IC50	=	18.0	nM	7.75	Inhibition of Tpl2 kinase by ELISA	19464884
Epidermal growth factor receptor	IC50	=	1000.0	nM	6.0	Inhibition of EGFR	19464884
Monocyte	IC50	=	1800.0	nM	5.75	Inhibition of LPS-induced TNFalpha production in human monocytes	19464884
Mitogen-activated protein kinase 14	IC50	=	3600.0	nM	5.44	Inhibition of p38alpha	17715908
Unchecked	IC50	=	4000.0	nM	5.4	Inhibition of p38	19464884
Blood	IC50	=	4200.0	nM	5.38	Inhibition of LPS-induced TNFalpha production in human whole blood	19464884
MAP kinase-activated protein kinase 2	IC50	=	35800.0	nM	4.45	Inhibition of MK2	17715908
Proto-oncogene tyrosine-protein kinase Src	IC50	=	40800.0	nM	4.39	Inhibition of Src	17715908
Proto-oncogene tyrosine-protein kinase Src	IC50	=	41000.0	nM	4.39	Inhibition of Src	19464884
MAP kinase-activated protein kinase 2	IC50	=	49000.0	nM	4.31	Inhibition of MK2	19464884

PubMed	DOI	Target Context	# Activities
19464884	10.1016/j.bmcl.2009.05.009	Unchecked	9
17715908	10.1021/jm070436q	Rattus norvegicus	6
17715908	10.1021/jm070436q	Ribosomal protein S6 kinase beta-1	1
19464884	10.1016/j.bmcl.2009.05.009	No relevant target	1
19464884	10.1016/j.bmcl.2009.05.009	Blood	1
19464884	10.1016/j.bmcl.2009.05.009	Mitogen-activated protein kinase kinase kinase 8	1
19464884	10.1016/j.bmcl.2009.05.009	Proto-oncogene tyrosine-protein kinase Src	1
19464884	10.1016/j.bmcl.2009.05.009	MAP kinase-activated protein kinase 2	1
17715908	10.1021/jm070436q	Cytochrome P450 3A4	1
17715908	10.1021/jm070436q	ADMET	1
17715908	10.1021/jm070436q	No relevant target	1
17715908	10.1021/jm070436q	Mitogen-activated protein kinase kinase kinase 8	1
17715908	10.1021/jm070436q	Proto-oncogene tyrosine-protein kinase Src	1
17715908	10.1021/jm070436q	MAP kinase-activated protein kinase 2	1
17715908	10.1021/jm070436q	cAMP-dependent protein kinase (PKA)	1
17715908	10.1021/jm070436q	Protein kinase C alpha type	1
17715908	10.1021/jm070436q	CaM kinase II	1
17715908	10.1021/jm070436q	Mitogen-activated protein kinase 14	1
17715908	10.1021/jm070436q	Blood	1
17715908	10.1021/jm070436q	Monocyte	1

Data from ChEMBL 36 via Core Engine