Compound Detail

CHEMBL4073390

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Cc1cc([C@](C)(O)C#Cc2cc3c(cc2F)C2CC(C2)n2cc(C(N)=O)nc2-3)no1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4073390
Phase	Preclinical
Structure Type	MOL
InChI Key	OHSPVJFJVRIKGA-DVUMAKGASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

406.4

MW (Da)

2.78

ALogP

HBA

HBD

107.2

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 9.4

IC50 2 meas. best 6.99

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase kinase kinase 14 CHEMBL5888	Ki	9.4	9.08	0.4	4
Serine/threonine-protein kinase D1 CHEMBL3863	Ki	8.23	8.23	5.9	1
Mitogen-activated protein kinase kinase kinase 14 CHEMBL5888	IC50	6.99	6.845	102.0	2

Parameter	Value	Units	Species
CL	3.0	mL.min-1.kg-1	Homo sapiens
CL	4.0	mL.min-1.kg-1	Rattus norvegicus
CL	15.0	mL.min-1.kg-1	Mus musculus
CL	10.0	mL.min-1.kg-1	Canis lupus familiaris
CL	14.0	mL.min-1.kg-1	Macaca fascicularis
CL	24.0	mL.min-1.kg-1	Rattus norvegicus
CL	13.0	mL.min-1.kg-1	Macaca fascicularis
CL	-	-	Canis lupus familiaris
F	27.0	%	Rattus norvegicus
F	-	%	Canis lupus familiaris
Vd	0.84	L.kg-1	Rattus norvegicus
Vd	1.9	L.kg-1	Macaca fascicularis
Vd	-	-	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase kinase kinase 14	Ki	=	0.4	nM	9.4	Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay	28005357
Mitogen-activated protein kinase kinase kinase 14	Ki	=	0.4	nM	9.4	Inhibition of NIK (unknown origin)	33199201
Mitogen-activated protein kinase kinase kinase 14	Ki	=	1.0	nM	9.0	Inhibition of NIK (unknown origin) using ATP as substrate by transcreener ADP as...	31531194
Mitogen-activated protein kinase kinase kinase 14	Ki	=	3.0	nM	8.52	Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kin...	-
Serine/threonine-protein kinase D1	Ki	=	5.9	nM	8.23	Inhibition of full length GST-tagged human PRKD1 expressed in Baculovirus expres...	31531194
Mitogen-activated protein kinase kinase kinase 14	IC50	=	102.0	nM	6.99	Inhibition of NIK (unknown origin) expressed in HEK293 cells assessed as decreas...	28005357
Mitogen-activated protein kinase kinase kinase 14	IC50	=	199.0	nM	6.7	Inhibition of NIK in human HeLa cells assessed as decrease in antilymphotoxin-be...	28005357

PubMed	DOI	Target Context	# Activities
28005357	10.1021/acs.jmedchem.6b01363	Mitogen-activated protein kinase kinase kinase 14	4
28005357	10.1021/acs.jmedchem.6b01363	Liver	4
28005357	10.1021/acs.jmedchem.6b01363	Rattus norvegicus	3
28005357	10.1021/acs.jmedchem.6b01363	Canis familiaris	3
28005357	10.1021/acs.jmedchem.6b01363	No relevant target	2
28005357	10.1021/acs.jmedchem.6b01363	ADMET	2
28005357	10.1021/acs.jmedchem.6b01363	Cynomolgus monkey	2
28005357	10.1021/acs.jmedchem.6b01363	HEK293	1
28005357	10.1021/acs.jmedchem.6b01363	Transcription factor p65	1
28005357	10.1021/acs.jmedchem.6b01363	PI3-kinase p110-delta/p85-alpha	1
28005357	10.1021/acs.jmedchem.6b01363	Plasma	1
31531194	10.1021/acsmedchemlett.8b00658	Serine/threonine-protein kinase D1	1
31531194	10.1021/acsmedchemlett.8b00658	Mitogen-activated protein kinase kinase kinase 14	1
31531194	10.1021/acsmedchemlett.8b00658	Unchecked	1
31531194	10.1021/acsmedchemlett.8b00658	No relevant target	1
33199201	10.1016/j.bmc.2020.115856	Mitogen-activated protein kinase kinase kinase 14	1

Data from ChEMBL 36 via Core Engine