Compound Detail

CHEMBL39986

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CCCn1c(=O)[nH]c2[nH]cnc2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL39986
Phase	Preclinical
Structure Type	MOL
InChI Key	IWBONKMODGBEOX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

194.2

MW (Da)

-0.18

ALogP

HBA

HBD

83.5

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C8H10N4O2
MW	194.19
Aromatic Rings	2
Heavy Atoms	14
NP-Likeness	-0.74

Activity Summary

Ki 11 meas. best 6.44

EC50 1 meas. best 4.21

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2b CHEMBL255	Ki	6.44	6.44	360.0	1
Adenosine receptor A2b CHEMBL2592	Ki	5.73	5.73	1880.0	1
Adenosine receptor A3 CHEMBL256	Ki	5.62	5.62	2370.0	1
Adenosine receptor A1 CHEMBL2304404	Ki	5.48	5.48	3300.0	1
Adenosine receptor A1 CHEMBL318	Ki	5.48	5.0867	3310.0	3
Adenosine receptor A2a CHEMBL2605	Ki	4.63	4.63	23400.0	1
Adenosine A2 receptor CHEMBL2094117	Ki	4.48	4.48	33000.0	2
Phosphodiesterase 4 CHEMBL2093863	Ki	4.31	4.31	49300.0	1
Adenosine receptor A2a CHEMBL251	EC50	4.21	4.21	62000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2b	Ki	=	360.0	nM	6.44	Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, usin...	12014951
Adenosine receptor A2b	Ki	=	1880.0	nM	5.73	Inhibition of [125I]-APOBX binding to rat Adenosine A2B receptor expressed in HE...	12014951
Adenosine receptor A3	Ki	=	2370.0	nM	5.62	Inhibition of [125I]I-AB-MECA binding to human Adenosine A3 receptor	12014951
Adenosine receptor A1	Ki	=	3300.0	nM	5.48	Affinity against adenosine A1 receptor in the brain membranes by the displacemen...	1331453
Adenosine receptor A1	Ki	=	3310.0	nM	5.48	Binding affinity of [3H]R-PIA for rat Adenosine A2B receptor in HEK293 cells	12014951
Adenosine receptor A1	Ki	=	13000.0	nM	4.89	Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [...	8230124
Adenosine receptor A1	Ki	=	13000.0	nM	4.89	Binding affinity to A1 adenosine receptor from rat cortical membrane in presence...	8182711
Adenosine receptor A2a	Ki	=	23400.0	nM	4.63	Affinity against adenosine A2 receptor in the brain membranes measured by the di...	1331453
Adenosine A2 receptor	Ki	=	33000.0	nM	4.48	Binding affinity against Adenosine A2 receptor in rat striatal membranes using [...	8230124
Adenosine A2 receptor	Ki	=	33000.0	nM	4.48	Binding affinity to A2 adenosine receptor from rat striatal membrane in presence...	8182711
Phosphodiesterase 4	Ki	=	49300.0	nM	4.31	Inhibition of c-AMP phosphodiesterase activity in guinea pig tracheal muscle	1331453
Adenosine receptor A2a	EC50	=	62000.0	nM	4.21	Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring c...	1331453

Literature References

PubMed	DOI	Target Context	# Activities
1331453	10.1021/jm00100a008	Adenosine receptor A2a	2
1331453	10.1021/jm00100a008	Adenosine receptor A1	2
12014951	10.1021/jm0104318	Adenosine receptor A2b	2
12014951	10.1021/jm0104318	Unchecked	2
8230124	10.1021/jm00074a015	Adenosine receptor A1	1
8230124	10.1021/jm00074a015	Adenosine A2 receptor	1
1331453	10.1021/jm00100a008	Unchecked	1
1331453	10.1021/jm00100a008	Phosphodiesterase 4	1
8182711	10.1021/jm00036a019	Adenosine receptor A1	1
8182711	10.1021/jm00036a019	Adenosine A2 receptor	1
8182711	10.1021/jm00036a019	Adenosine receptors; A1 & A2	1
12014951	10.1021/jm0104318	Adenosine receptor A1	1
12014951	10.1021/jm0104318	Adenosine receptor A2a	1
12014951	10.1021/jm0104318	Adenosine receptor A3	1

Data from ChEMBL 36 via Core Engine