Compound Detail

CHEMBL4205698

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1ccc2c(-c3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)nc(C(N)=O)n2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4205698
Phase	Preclinical
Structure Type	MOL
InChI Key	VSFYURZOMRPUHE-QFIPXVFZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.4

MW (Da)

1.05

ALogP

HBA

HBD

110.2

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 10.3

IC50 1 meas. best 8.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase kinase kinase 14 CHEMBL5888	Ki	10.3	10.3	0.1	2
Mitogen-activated protein kinase kinase kinase 14 CHEMBL5888	IC50	8.33	8.33	4.7	1

Parameter	Value	Units	Species
CL	12.0	mL.min-1.kg-1	Homo sapiens
CL	16.0	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	Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cell...	29940120
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...	-
Mitogen-activated protein kinase kinase kinase 14	IC50	=	4.7	nM	8.33	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