Compound Detail

CHEMBL4645565

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CC(O)(C#Cc1ccc(N2CCOCC2)c(Nc2ncnc3[nH]ccc23)c1)c1nccs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4645565
Phase	Preclinical
Structure Type	MOL
InChI Key	KJMURTHIPWRIMC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

446.5

MW (Da)

3.25

ALogP

HBA

HBD

99.2

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.01

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase kinase kinase 14 CHEMBL5888	IC50	8.01	8.01	9.7	2
Aurora kinase B CHEMBL2185	IC50	7.37	7.37	43.2	1
NT-3 growth factor receptor CHEMBL5608	IC50	7.3	7.3	50.1	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	IC50	7.02	7.02	94.6	1
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	6.74	6.74	182.6	1
Activated CDC42 kinase 1 CHEMBL4599	IC50	6.72	6.72	191.7	1
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	6.05	6.05	892.0	1

Parameter	Value	Units	Species
AUC	419.0	ng.hr.mL-1	Rattus norvegicus
AUC	2680.0	ng.hr.mL-1	Rattus norvegicus
CL	0.03064	mL.min-1.kg-1	Homo sapiens
CL	0.1106	mL.min-1.kg-1	Macaca mulatta
CL	0.06237	mL.min-1.kg-1	Canis lupus familiaris
CL	0.08103	mL.min-1.kg-1	Rattus norvegicus
CL	40.3	mL.min-1.kg-1	Rattus norvegicus
Cmax	1728.85	nM	Rattus norvegicus
F	64.0	%	Rattus norvegicus
T1/2	0.7147	hr	Homo sapiens
T1/2	0.3008	hr	Macaca mulatta
T1/2	0.5397	hr	Canis lupus familiaris
T1/2	0.5132	hr	Rattus norvegicus
T1/2	0.944	hr	Rattus norvegicus
T1/2	1.39	hr	Rattus norvegicus
Tmax	0.833	hr	Rattus norvegicus
Vd	2.73	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase kinase kinase 14	IC50	=	9.87	nM	8.01	Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) e...	32479083
Mitogen-activated protein kinase kinase kinase 14	IC50	=	9.7	nM	8.01	Inhibition of human NIK using myelin basic protein as substrate in presence of [...	32479083
Aurora kinase B	IC50	=	43.2	nM	7.37	Inhibition of human Aurora B using [H-LRRASLG] as substrate in presence of [gamm...	32479083
NT-3 growth factor receptor	IC50	=	50.1	nM	7.3	Inhibition of human TRKC using poly[Glu:Tyr] (4:1) as substrate in presence of [...	32479083
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	94.6	nM	7.02	Inhibition of human LRRK2 using [RLGRDKYKTLRQIRQ] as substrate in presence of [g...	32479083
Tyrosine-protein kinase JAK1	IC50	=	182.6	nM	6.74	Inhibition of human JAK1 using poly[Glu:Tyr] (4:1) as substrate in presence of [...	32479083
Activated CDC42 kinase 1	IC50	=	191.7	nM	6.72	Inhibition of human ACK1 using [EAIYAAPFAKKK] as substrate in presence of [gamma...	32479083
Tyrosine-protein kinase JAK3	IC50	=	892.0	nM	6.05	Inhibition of human JAK3 using [GGEEEEYFELVKKKK] as substrate in presence of [ga...	32479083

PubMed	DOI	Target Context	# Activities
32479083	10.1021/acs.jmedchem.0c00055	ADMET	22
32479083	10.1021/acs.jmedchem.0c00055	Mus musculus	12
32479083	10.1021/acs.jmedchem.0c00055	Mitogen-activated protein kinase kinase kinase 14	10
32479083	10.1021/acs.jmedchem.0c00055	Unchecked	6
32479083	10.1021/acs.jmedchem.0c00055	J774	5
32479083	10.1021/acs.jmedchem.0c00055	T-cell	3
32479083	10.1021/acs.jmedchem.0c00055	Aurora kinase B	1
32479083	10.1021/acs.jmedchem.0c00055	NT-3 growth factor receptor	1
32479083	10.1021/acs.jmedchem.0c00055	Leucine-rich repeat serine/threonine-protein kinase 2	1
32479083	10.1021/acs.jmedchem.0c00055	Activated CDC42 kinase 1	1
32479083	10.1021/acs.jmedchem.0c00055	Tyrosine-protein kinase JAK1	1
32479083	10.1021/acs.jmedchem.0c00055	Tyrosine-protein kinase JAK3	1
33199201	10.1016/j.bmc.2020.115856	Unchecked	1

Data from ChEMBL 36 via Core Engine