Compound Detail

CHEMBL496388

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL496388
Phase	Preclinical
Structure Type	MOL
InChI Key	IKMGVUYZBWHRNX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

428.3

MW (Da)

5.03

ALogP

HBA

HBD

102.3

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase kinase kinase 8 CHEMBL4899	IC50	7.4	7.4	40.0	1
Monocyte CHEMBL614076	IC50	6.41	6.41	390.0	1
Epidermal growth factor receptor CHEMBL203	IC50	6.0	6.0	1000.0	1
Blood CHEMBL613416	IC50	5.16	5.16	7000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase kinase kinase 8	IC50	=	40.0	nM	7.4	Inhibition of Tpl2 kinase by ELISA	19464884
Monocyte	IC50	=	390.0	nM	6.41	Inhibition of LPS-induced TNFalpha production in human monocytes	19464884
Epidermal growth factor receptor	IC50	=	1000.0	nM	6.0	Inhibition of EGFR	19464884
Blood	IC50	=	7000.0	nM	5.16	Inhibition of LPS-induced TNFalpha production in human whole blood	19464884

PubMed	DOI	Target Context	# Activities
19464884	10.1016/j.bmcl.2009.05.009	Unchecked	7
19464884	10.1016/j.bmcl.2009.05.009	No relevant target	2
19464884	10.1016/j.bmcl.2009.05.009	Epidermal growth factor receptor	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	Blood	1
19464884	10.1016/j.bmcl.2009.05.009	Monocyte	1
19464884	10.1016/j.bmcl.2009.05.009	ADMET	1

Data from ChEMBL 36 via Core Engine