Compound Detail

CHEMBL66089

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Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Br)c3)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL66089
Phase	Preclinical
Structure Type	MOL
InChI Key	RQCXKDWOCUJWQZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

463.3

MW (Da)

3.94

ALogP

HBA

HBD

90.0

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 8.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine kinase CHEMBL3589	IC50	8.89	8.32	1.3	8
Adenosine kinase CHEMBL2384	IC50	8.77	8.2567	1.7	3
Mus musculus CHEMBL375	IC50	7.29	7.29	51.0	1

Parameter	Value	Units	Species
CL	13.33	mL.min-1.kg-1	Rattus norvegicus
CL	7.59	mL.min-1.g-1	Homo sapiens
Cmax	1187.03	nM	Rattus norvegicus
F	22.6	%	Rattus norvegicus
F	61.7	%	Canis lupus familiaris
F	23.0	%	Rattus norvegicus
T1/2	0.9	hr	Rattus norvegicus
T1/2	-	hr	Rattus norvegicus
T1/2	1.2	hr	Canis lupus familiaris
T1/2	1.3	hr	Canis lupus familiaris
T1/2	0.9	hr	Rattus norvegicus
Vd	1.0	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine kinase	IC50	=	1.3	nM	8.89	In vitro concentration required for 50% inhibition against Adenosine Kinase (AK)...	11514141
Adenosine kinase	IC50	=	1.7	nM	8.77	Inhibitory concentration against adenosine kinase	15214773
Adenosine kinase	IC50	=	1.7	nM	8.77	In vitro inhibition of Adenosine kinase (AK)	11405650
Adenosine kinase	IC50	=	1.7	nM	8.77	Tested for inhibitory activity against AK in an in vitro cell-free enzyme assay	11123986
Adenosine kinase	IC50	=	1.7	nM	8.77	Inhibition of human adenosine kinase assessed as reduction in conversion of aden...	27410258
Adenosine kinase	IC50	=	2.0	nM	8.7	Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation as...	11140740
Adenosine kinase	IC50	=	2.0	nM	8.7	Inhibition of adenosine kinase (unknown origin)	25794791
Adenosine kinase	IC50	=	10.0	nM	8.0	Inhibitory activity against human adenosine kinase expressed in Escherichia coli	15050645
Adenosine kinase	IC50	=	43.3	nM	7.36	In vitro concentration required for 50% inhibition against Adenosine Kinase (AK)...	11514141
Adenosine kinase	IC50	=	50.0	nM	7.3	Inhibition of adenosine phosphorylation in confluent IMR-32 (human neuroblastoma...	11405650
Adenosine kinase	IC50	=	50.0	nM	7.3	Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation ...	11140740
Mus musculus	IC50	=	51.0	nM	7.29	Tested for activity in an intact cell ADO phosphorylation assay	11123986

PubMed	DOI	Target Context	# Activities
11514141	10.1016/s0960-894x(01)00375-4	Rattus norvegicus	5
17197188	10.1016/j.bmc.2006.12.029	Rattus norvegicus	5
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
11514141	10.1016/s0960-894x(01)00375-4	Canis familiaris	3
11140740	10.1016/s0960-894x(00)00602-8	Rattus norvegicus	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
-	10.6019/CHEMBL3301361	ADMET	2
11140740	10.1016/s0960-894x(00)00602-8	Adenosine kinase	2
11514141	10.1016/s0960-894x(01)00375-4	Adenosine kinase	2
11405650	10.1021/jm000314x	Adenosine kinase	2
15050645	10.1016/j.bmcl.2004.01.082	Adenosine kinase	1
15214773	10.1021/jm040031v	Adenosine kinase	1
11123986	10.1021/jm000373a	Rattus norvegicus	1
17197188	10.1016/j.bmc.2006.12.029	Hepatocyte	1
17197188	10.1016/j.bmc.2006.12.029	Liver microsomes	1
11123986	10.1021/jm000373a	Mus musculus	1
-	10.6019/CHEMBL3301361	No relevant target	1
25794791	10.1016/j.ejmech.2015.03.029	Adenosine kinase	1
26508547	10.1016/j.bmcl.2015.10.054	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine