Compound Detail

CHEMBL3890505

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CC(CN1CCOCC1)Nc1nc2ccc(-n3cnc4cnc5cnc(-c6ccncc6)cc5c43)cc2s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3890505
Phase	Preclinical
Structure Type	MOL
InChI Key	CJYYXCQNHDCPKF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

522.6

MW (Da)

4.77

ALogP

HBA

HBD

93.9

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase kinase kinase 8 CHEMBL4899	IC50	8.05	7.1325	9.0	4

Parameter	Value	Units	Species
CL	297.0	mL.min-1.kg-1	Rattus norvegicus
T1/2	0.05	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase kinase kinase 8	IC50	=	9.0	nM	8.05	Inhibition of human COT (66 to 395 residues) expressed in Sf21 cells using 5-Flu...	27502541
Mitogen-activated protein kinase kinase kinase 8	IC50	=	70.0	nM	7.16	Inhibition of COT in LPS-stimulated human PBMC assessed as reduction in TNFalpha...	27502541
Mitogen-activated protein kinase kinase kinase 8	IC50	=	80.0	nM	7.1	Inhibition of COT in LPS-stimulated human PBMC assessed as reduction in ERK1/2 p...	27502541
Mitogen-activated protein kinase kinase kinase 8	IC50	=	600.0	nM	6.22	Inhibition of COT in LPS-stimulated human whole blood assessed as reduction in T...	27502541

PubMed	DOI	Target Context	# Activities
27502541	10.1021/acs.jmedchem.6b00598	ADMET	33
27502541	10.1021/acs.jmedchem.6b00598	Mitogen-activated protein kinase kinase kinase 8	4
27502541	10.1021/acs.jmedchem.6b00598	No relevant target	3
27502541	10.1021/acs.jmedchem.6b00598	Molecular identity unknown	1

Data from ChEMBL 36 via Core Engine