Compound Detail

CHEMBL489640

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OC[C@H]1O[C@@H](n2cnc3c(NC4CC5CCC4C5)ncnc32)[C@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL489640
Phase	Preclinical
Structure Type	MOL
InChI Key	YKPCEENRZZBDMC-STHLEMNDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

361.4

MW (Da)

0.04

ALogP

HBA

HBD

125.5

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H23N5O4
MW	361.40
Aromatic Rings	2
Heavy Atoms	26
NP-Likeness	0.79

Activity Summary

Ki 12 meas. best 9.49

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL2304404	Ki	9.49	9.32	0.3	2
Adenosine receptor A1 CHEMBL318	Ki	9.38	9.295	0.4	4
Adenosine receptor A1 CHEMBL226	Ki	9.27	9.27	0.5	1
Adenosine receptor A3 CHEMBL256	Ki	7.0	7.0	101.0	1
Adenosine A2 receptor CHEMBL2094117	Ki	6.12	6.115	750.0	2
Adenosine receptor A2a CHEMBL251	Ki	5.9	5.9	1270.0	1
Adenosine receptor A2b CHEMBL255	Ki	5.31	5.31	4930.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	0.32	nM	9.49	Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine ...	1548682
Adenosine receptor A1	Ki	=	0.42	nM	9.38	Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of ...	2754691
Adenosine receptor A1	Ki	=	0.42	nM	9.38	Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine ...	1548682
Adenosine receptor A1	Ki	=	0.42	nM	9.38	Binding affinity against Adenosine A1 receptor using [3H]CHA in rat brain membra...	2909748
Adenosine receptor A1	Ki	=	0.54	nM	9.27	Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ...	19317449
Adenosine receptor A1	Ki	=	0.7	nM	9.15	Inhibition of N6-[3H]cyclohexyladenosine binding to guinea pig forebrain membran...	1548682
Adenosine receptor A1	Ki	=	0.91	nM	9.04	Binding affinity against Adenosine A1 receptor using N6-[3H]cyclohexyladenosine ...	1548682
Adenosine receptor A3	Ki	=	101.0	nM	7.0	Displacement of [3H]HEMADO from human recombinant adenosine A3 receptor expresse...	19317449
Adenosine A2 receptor	Ki	=	750.0	nM	6.12	Binding affinity against Adenosine A2 receptor using [3H]NECA with 50 nM CPA in ...	2909748
Adenosine A2 receptor	Ki	=	770.0	nM	6.11	Inhibition of binding of [3H]NECA to adenosine A2 receptor of rat striatal membr...	2754691
Adenosine receptor A2a	Ki	=	1270.0	nM	5.9	Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed...	19317449
Adenosine receptor A2b	Ki	=	4930.0	nM	5.31	Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed...	19317449

Literature References

PubMed	DOI	Target Context	# Activities
1548682	10.1021/jm00083a018	Adenosine receptor A1	4
19317449	10.1021/jm801456g	Mus musculus	2
2999397	10.1021/jm00149a016	ADMET	2
2999397	10.1021/jm00149a016	Albumin	2
2999397	10.1021/jm00149a016	Alpha-1A adrenergic receptor	2
19317449	10.1021/jm801456g	Adenosine receptor A3	2
19317449	10.1021/jm801456g	Adenosine receptor A1	2
2909748	10.1021/jm00121a002	Adenosine receptors; A1 & A2	1
19317449	10.1021/jm801456g	Adenosine receptors; A1 & A3	1
19317449	10.1021/jm801456g	Unchecked	1
19317449	10.1021/jm801456g	Adenosine receptor A2b	1
19317449	10.1021/jm801456g	Adenosine receptor A2a	1
19317449	10.1021/jm801456g	No relevant target	1
2754691	10.1021/jm00128a002	Adenosine receptor A1	1
2909748	10.1021/jm00121a002	Adenosine A2 receptor	1
2909748	10.1021/jm00121a002	Adenosine receptor A1	1
2754691	10.1021/jm00128a002	Adenosine receptors; A1 & A2	1
2754691	10.1021/jm00128a002	Adenosine A2 receptor	1

Data from ChEMBL 36 via Core Engine