Compound Detail

CHEMBL5405484

Enter ChEMBL ID:

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

CN1C(=O)[C@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4cccnc43)c2)[C@H]2C[C@H]21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5405484
Phase	Preclinical
Structure Type	MOL
InChI Key	GMAWUPHGBKLOEK-MRUHUIDDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

387.4

MW (Da)

0.46

ALogP

HBA

HBD

114.3

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 8.7

Ki 3 meas. best 9.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase kinase kinase 14 CHEMBL5888	Ki	9.06	9.06	0.9	1
Unchecked CHEMBL612545	Ki	9.06	9.06	0.9	1
Mitogen-activated protein kinase kinase kinase 14 CHEMBL5888	IC50	8.7	7.43	2.0	4
Polycystin-1 CHEMBL5772	Ki	7.19	7.19	64.0	1
Polycystin-1 CHEMBL5772	IC50	6.68	6.68	210.0	1

Parameter	Value	Units	Species
CL	11.0	mL.min-1.kg-1	Mus musculus
CL	42.0	mL.min-1.kg-1	Rattus norvegicus
CL	7.1	mL.min-1.kg-1	Canis lupus familiaris
CL	6.7	ml.min/kg	Macaca fascicularis
CL	367.0	mL.min-1.kg-1	Mus musculus
CL	656.0	mL.min-1.kg-1	Rattus norvegicus
CL	68.0	mL.min-1.kg-1	Canis lupus familiaris
CL	95.0	mL.min-1.kg-1	Macaca fascicularis
CL	5.8	mL.min-1.kg-1	Homo sapiens
CL	18.0	mL.min-1.kg-1	Rattus norvegicus
CL	29.0	mL.min-1.kg-1	Mus musculus
CL	14.0	mL.min-1.kg-1	Canis lupus familiaris
CL	15.0	mL.min-1.kg-1	Macaca fascicularis
CL	6.2	mL.min-1.kg-1	Homo sapiens
CL	10.0	mL.min-1.kg-1	Rattus norvegicus
CL	21.0	mL.min-1.kg-1	Mus musculus
CL	7.8	mL.min-1.kg-1	Canis lupus familiaris
F	100.0	%	Rattus norvegicus
F	49.0	%	Mus musculus
F	78.0	%	Canis lupus familiaris
F	65.0	%	Macaca fascicularis
T1/2	1.5	hr	Mus musculus
T1/2	0.7	hr	Rattus norvegicus
T1/2	4.8	hr	Canis lupus familiaris
T1/2	4.9	hr	Macaca fascicularis
Vd	1.1	L.kg-1	Mus musculus
Vd	2.6	L.kg-1	Rattus norvegicus
Vd	1.2	L.kg-1	Canis lupus familiaris
Vd	2.0	L.kg-1	Macaca fascicularis

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase kinase kinase 14	Ki	=	0.88	nM	9.06	Inhibition of NIK (unknown origin) catalyzed ATP hydrolysis assessed as inhibiti...	37105490
Unchecked	Ki	=	0.88	nM	9.06	NIK Enzyme Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-i...	-
Mitogen-activated protein kinase kinase kinase 14	IC50	=	2.0	nM	8.7	Inhibition of NIK (unknown origin) catalyzed ATP hydrolysis by fluorescence pola...	37105490
Mitogen-activated protein kinase kinase kinase 14	IC50	=	53.0	nM	7.28	Inhibition of NIK in HEK-293 cells assessed as inhibition of NIK-dependent NF-ka...	37105490
Mitogen-activated protein kinase kinase kinase 14	IC50	=	55.0	nM	7.26	Inhibition of NIK in HUVEC cells assessed as inhibition of anti-LTf3R-stimulated...	37105490
Polycystin-1	Ki	=	64.0	nM	7.19	Inhibition of PKD1 (unknown origin) assessed as inhibition constant	37105490
Polycystin-1	IC50	=	210.0	nM	6.68	Inhibition of PKD1 (unknown origin)	37105490
Mitogen-activated protein kinase kinase kinase 14	IC50	=	330.0	nM	6.48	Inhibition of NIK in human primary B cell assessed as inhibition of CD40L-stimul...	37105490

PubMed	DOI	Target Context	# Activities
37105490	10.1016/j.bmcl.2023.129277	ADMET	30
37105490	10.1016/j.bmcl.2023.129277	Mitogen-activated protein kinase kinase kinase 14	5
37105490	10.1016/j.bmcl.2023.129277	Unchecked	3
37105490	10.1016/j.bmcl.2023.129277	Polycystin-1	3
37105490	10.1016/j.bmcl.2023.129277	No relevant target	2
37105490	10.1016/j.bmcl.2023.129277	Mitogen-activated protein kinase kinase kinase kinase 5	1
37105490	10.1016/j.bmcl.2023.129277	Leucine-rich repeat serine/threonine-protein kinase 2	1

Data from ChEMBL 36 via Core Engine