Compound Detail

CHEMBL375293

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c1cncc(Nc2ncc(-c3ccncn3)c(-c3ccco3)n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL375293
Phase	Preclinical
Structure Type	MOL
InChI Key	YRPIMMMBNUUYLG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

316.3

MW (Da)

3.33

ALogP

HBA

HBD

89.6

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H12N6O
MW	316.32
Aromatic Rings	4
Heavy Atoms	24
NP-Likeness	-1.65

Activity Summary

Ki 11 meas. best 7.77

IC50 4 meas. best 6.49

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2b CHEMBL255	Ki	7.77	7.77	17.0	2
Adenosine receptor A2b CHEMBL255	IC50	6.49	6.49	321.0	1
Adenosine receptors; A2b & A3 CHEMBL2095234	IC50	6.47	6.47	340.0	1
Adenosine receptor A2b CHEMBL2237	IC50	6.46	6.325	349.0	2
Adenosine receptor A3 CHEMBL256	Ki	5.98	5.98	1043.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	5.9	5.9	1258.9	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.7	5.7	1995.3	1
Aurora kinase B CHEMBL2185	Ki	5.6	5.6	2511.9	1
Adenosine receptor A1 CHEMBL226	Ki	5.55	5.55	2821.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	5.5	5.5	3162.3	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	5.4	5.4	3981.1	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	5.3	5.3	5011.9	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.2	5.2	6309.6	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	1265.28	ng.hr.mL-1	Mus musculus
AUC	5061.12	ng.hr.mL-1	Rattus norvegicus
AUC	4744.8	ng.hr.mL-1	Canis lupus familiaris
CL	25000.0	mL.min-1.g-1	Rattus norvegicus
CL	28.0	mL.min-1.kg-1	Canis lupus familiaris
Cmax	13000.0	nM	Mus musculus
Cmax	11000.0	nM	Rattus norvegicus
Cmax	6000.0	nM	Canis lupus familiaris
F	75.0	%	Rattus norvegicus
F	81.0	%	Canis lupus familiaris
MRT	1.4	hr	Rattus norvegicus
MRT	0.3	hr	Rattus norvegicus
MRT	1.8	hr	Canis lupus familiaris
MRT	0.7	hr	Canis lupus familiaris
T1/2	0.2	hr	Rattus norvegicus
T1/2	0.8	hr	Canis lupus familiaris
Tmax	0.3	hr	Mus musculus
Tmax	0.3	hr	Rattus norvegicus
Tmax	1.3	hr	Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2b	Ki	=	17.0	nM	7.77	Displacement of [3H]DPCPX from human A2B receptor expressed in HEK293 cells	17469811
Adenosine receptor A2b	Ki	=	17.0	nM	7.77	Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 ...	20137946
Adenosine receptor A2b	IC50	=	321.0	nM	6.49	Activity at human A2B receptor expressed in HEK293 cells assessed as inhibition ...	17469811
Adenosine receptors; A2b & A3	IC50	=	340.0	nM	6.47	Inhibition of NECA-induced IL6 production in human fibroblast after 24 hrs by EL...	17469811
Adenosine receptor A2b	IC50	=	349.0	nM	6.46	Activity at mouse A2B receptor expressed in CHO cells assessed as inhibition of ...	17469811
Adenosine receptor A2b	IC50	=	640.0	nM	6.19	Inhibition of NECA-induced IL6 production in Swiss mouse fibroblasts after 24 hr...	17469811
Adenosine receptor A3	Ki	=	1043.0	nM	5.98	Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeL...	20137946
Receptor-type tyrosine-protein kinase FLT3	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform delta	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Adenosine receptor A1	Ki	=	2821.0	nM	5.55	Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell...	20137946
Dual specificity protein kinase CLK4	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase 20	Ki	=	5011.87	nM	5.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	6309.57	nM	5.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
17469811	10.1021/jm061333v	Rattus norvegicus	9
17469811	10.1021/jm061333v	Canis familiaris	9
17469811	10.1021/jm061333v	Adenosine receptor A2b	5
17469811	10.1021/jm061333v	Mus musculus	3
-	10.6019/CHEMBL3301361	ADMET	3
17469811	10.1021/jm061333v	Adenosine receptor A2a	2
17469811	10.1021/jm061333v	Adenosine receptor A1	2
17469811	10.1021/jm061333v	Adenosine receptor A3	2
17469811	10.1021/jm061333v	Adenosine receptors; A2b & A3	1
20137946	10.1016/j.bmcl.2010.01.045	Adenosine receptor A2b	1
20137946	10.1016/j.bmcl.2010.01.045	Adenosine receptor A1	1
20137946	10.1016/j.bmcl.2010.01.045	Adenosine receptor A3	1
20137946	10.1016/j.bmcl.2010.01.045	Adenosine receptor A2a	1

Data from ChEMBL 36 via Core Engine