Compound Detail

CHEMBL236383

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CC(C)(C)Nc1c(C#N)cnc2cnc(NCc3cccnc3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL236383
Phase	Preclinical
Structure Type	MOL
InChI Key	PQYJKLZRUGHKFR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

332.4

MW (Da)

3.72

ALogP

HBA

HBD

86.5

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Monocyte CHEMBL614076	IC50	6.22	6.22	600.0	1
Unchecked CHEMBL612545	IC50	6.2	6.2	630.0	1
Blood CHEMBL613416	IC50	5.38	5.38	4200.0	1

Parameter	Value	Units	Species
AUC	328.0	ng.hr.kg/mg/ml	Rattus norvegicus
CL	50.0	mL.min-1.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Monocyte	IC50	=	600.0	nM	6.22	Inhibition of LPS-induced TNFalpha production in human monocytes	17664070
Unchecked	IC50	=	630.0	nM	6.2	Inhibition of Tpl2 kinase assessed as MEK phosphorylation by ELISA	17664070
Blood	IC50	=	4200.0	nM	5.38	Inhibition of LPS-induced TNFalpha production in human blood	17664070

PubMed	DOI	Target Context	# Activities
17664070	10.1016/j.bmc.2007.06.054	Rattus norvegicus	2
17664070	10.1016/j.bmc.2007.06.054	Unchecked	1
17664070	10.1016/j.bmc.2007.06.054	Monocyte	1
17664070	10.1016/j.bmc.2007.06.054	Blood	1
17664070	10.1016/j.bmc.2007.06.054	Epidermal growth factor receptor	1

Data from ChEMBL 36 via Core Engine