Compound Detail

CHEMBL4217407

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CN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(N)=O)n4ccccc34)c2)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4217407
Phase	Preclinical
Structure Type	MOL
InChI Key	LVZZXYFHYKVXDF-NRFANRHFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

374.4

MW (Da)

1.04

ALogP

HBA

HBD

100.9

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 10.3

IC50 1 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase kinase kinase 14 CHEMBL5888	Ki	10.3	10.02	0.1	2
Unchecked CHEMBL612545	Ki	10.02	10.02	0.1	1
Mitogen-activated protein kinase kinase kinase 14 CHEMBL5888	IC50	7.82	7.82	15.0	1

Parameter	Value	Units	Species
CL	14.0	mL.min-1.kg-1	Homo sapiens
CL	13.0	mL.min-1.kg-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase kinase kinase 14	Ki	=	0.05	nM	10.3	NIK Enzyme Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-i...	-
Unchecked	Ki	=	0.095	nM	10.02	NIK Enzyme Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-i...	-
Mitogen-activated protein kinase kinase kinase 14	Ki	=	0.18	nM	9.74	Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cell...	29940120
Mitogen-activated protein kinase kinase kinase 14	IC50	=	15.0	nM	7.82	Inhibition of NIK (unknown origin) expressed in HEK293 cells harboring NFkB-Luc ...	29940120

PubMed	DOI	Target Context	# Activities
29940120	10.1021/acs.jmedchem.8b00678	Mitogen-activated protein kinase kinase kinase 14	2
29940120	10.1021/acs.jmedchem.8b00678	ADMET	2
29940120	10.1021/acs.jmedchem.8b00678	No relevant target	1

Data from ChEMBL 36 via Core Engine