Compound Detail

CHEMBL4209095

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CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4cccnc43)c2)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4209095
Phase	Preclinical
Structure Type	MOL
InChI Key	QRHDTFFVGFIUKH-FQEVSTJZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

375.4

MW (Da)

0.46

ALogP

HBA

HBD

114.3

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 10.1

IC50 4 meas. best 7.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase kinase kinase 14 CHEMBL5888	Ki	10.1	9.8133	0.1	3
Unchecked CHEMBL612545	Ki	9.77	9.77	0.2	1
Mitogen-activated protein kinase kinase kinase 14 CHEMBL5888	IC50	7.44	7.4333	36.0	3
Polycystin-1 CHEMBL5772	Ki	7.05	7.05	89.0	1
Polycystin-1 CHEMBL5772	IC50	6.52	6.52	300.0	1

Parameter	Value	Units	Species
CL	7.4	mL.min-1.kg-1	Homo sapiens
CL	10.0	mL.min-1.kg-1	Homo sapiens
CL	26.0	mL.min-1.kg-1	Mus musculus
CL	59.0	mL.min-1.kg-1	Rattus norvegicus
CL	29.0	mL.min-1.kg-1	Canis lupus familiaris
CL	9.0	ml.min/kg	Macaca fascicularis
CL	313.0	mL.min-1.kg-1	Mus musculus
CL	293.0	mL.min-1.kg-1	Rattus norvegicus
CL	181.0	mL.min-1.kg-1	Canis lupus familiaris
CL	58.0	mL.min-1.kg-1	Macaca fascicularis
CL	7.2	mL.min-1.kg-1	Homo sapiens
CL	15.0	mL.min-1.kg-1	Rattus norvegicus
CL	42.0	mL.min-1.kg-1	Mus musculus
CL	17.0	mL.min-1.kg-1	Canis lupus familiaris
CL	21.0	mL.min-1.kg-1	Macaca fascicularis
CL	9.8	mL.min-1.kg-1	Homo sapiens
CL	15.0	mL.min-1.kg-1	Rattus norvegicus
CL	30.0	mL.min-1.kg-1	Mus musculus
CL	21.0	mL.min-1.kg-1	Canis lupus familiaris
F	72.0	%	Mus musculus
F	62.0	%	Rattus norvegicus
F	44.0	%	Canis lupus familiaris
F	100.0	%	Macaca fascicularis
T1/2	0.45	hr	Mus musculus
T1/2	2.7	hr	Rattus norvegicus
T1/2	0.46	hr	Canis lupus familiaris
T1/2	2.5	hr	Macaca fascicularis
Vd	0.5	L.kg-1	Mus musculus
Vd	2.9	L.kg-1	Rattus norvegicus
Vd	0.8	L.kg-1	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase kinase kinase 14	Ki	=	0.08	nM	10.1	NIK Enzyme Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-i...	-
Unchecked	Ki	=	0.17	nM	9.77	NIK Enzyme Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-i...	-
Mitogen-activated protein kinase kinase kinase 14	Ki	=	0.2	nM	9.7	Inhibition of NIK (unknown origin) catalyzed ATP hydrolysis assessed as inhibiti...	37105490
Mitogen-activated protein kinase kinase kinase 14	Ki	=	0.23	nM	9.64	Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cell...	29940120
Mitogen-activated protein kinase kinase kinase 14	IC50	=	36.0	nM	7.44	Inhibition of NIK in HEK-293 cells assessed as inhibition of NIK-dependent NF-ka...	37105490
Mitogen-activated protein kinase kinase kinase 14	IC50	=	36.0	nM	7.44	Inhibition of NIK in HUVEC cells assessed as inhibition of anti-LTf3R-stimulated...	37105490
Mitogen-activated protein kinase kinase kinase 14	IC50	=	38.0	nM	7.42	Inhibition of NIK (unknown origin) expressed in HEK293 cells harboring NFkB-Luc ...	29940120
Polycystin-1	Ki	=	89.0	nM	7.05	Inhibition of PKD1 (unknown origin) assessed as inhibition constant	37105490
Polycystin-1	IC50	=	300.0	nM	6.52	Inhibition of PKD1 (unknown origin)	37105490

PubMed	DOI	Target Context	# Activities
37105490	10.1016/j.bmcl.2023.129277	ADMET	36
37105490	10.1016/j.bmcl.2023.129277	Mitogen-activated protein kinase kinase kinase 14	3
37105490	10.1016/j.bmcl.2023.129277	Unchecked	3
29940120	10.1021/acs.jmedchem.8b00678	ADMET	2
29940120	10.1021/acs.jmedchem.8b00678	Mitogen-activated protein kinase kinase kinase 14	2
37105490	10.1016/j.bmcl.2023.129277	No relevant target	2
37105490	10.1016/j.bmcl.2023.129277	Polycystin-1	2
29940120	10.1021/acs.jmedchem.8b00678	No relevant target	1
37105490	10.1016/j.bmcl.2023.129277	Leucine-rich repeat serine/threonine-protein kinase 2	1

Data from ChEMBL 36 via Core Engine