Compound Detail

CHEMBL2181971

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OC[C@H]1O[C@@H](n2cnc3c(NCC4c5ccccc5-c5ccccc54)ncnc32)[C@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2181971
Phase	Preclinical
Structure Type	MOL
InChI Key	TZYJXOMNJGXXGA-UMCMBGNQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

445.5

MW (Da)

1.66

ALogP

HBA

HBD

125.5

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H23N5O4
MW	445.48
Aromatic Rings	4
Heavy Atoms	33
NP-Likeness	0.48

Activity Summary

Ki 12 meas. best 9.04

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A3 CHEMBL256	Ki	9.04	9.04	0.9	1
Adenosine A2 receptor CHEMBL2094117	Ki	8.31	8.31	4.9	3
Adenosine receptor A1 CHEMBL318	Ki	8.29	8.232	5.1	5
Adenosine receptor A1 CHEMBL226	Ki	7.85	7.85	14.0	1
Adenosine receptor A2a CHEMBL302	Ki	7.48	7.48	33.0	1
Adenosine receptor A2a CHEMBL251	Ki	6.84	6.84	145.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A3	Ki	=	0.91	nM	9.04	Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor exp...	22468757
Adenosine A2 receptor	Ki	=	4.9	nM	8.31	Inhibition of binding of [3H]NECA to adenosine A2 receptor of rat striatal membr...	2754691
Adenosine A2 receptor	Ki	=	4.9	nM	8.31	Binding affinity at adenosine A2 receptor from rat striatal membranes by [3H]NEC...	3385722
Adenosine A2 receptor	Ki	=	4.9	nM	8.31	Binding affinity towards adenosine A2 receptor on rat striatal membrane using [3...	3336027
Adenosine receptor A1	Ki	=	5.1	nM	8.29	Binding affinity towards adenosine A1 receptor on rat whole brain membrane using...	3336027
Adenosine receptor A1	Ki	=	5.2	nM	8.28	Inhibition of binding of [3H]N6-cyclohexyladenosine to adenosine A1 receptor of ...	2754691
Adenosine receptor A1	Ki	=	5.2	nM	8.28	Binding affinity at adenosine A1 receptor from rat brain membranes by [3H]N6-cyc...	3385722
Adenosine receptor A1	Ki	=	5.2	nM	8.28	Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radi...	1738138
Adenosine receptor A1	Ki	=	9.4	nM	8.03	Displacement of [3H]CCPA from rat adenosine A1 receptor expressed in CHO cells a...	22468757
Adenosine receptor A1	Ki	=	14.0	nM	7.85	Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ...	22468757
Adenosine receptor A2a	Ki	=	33.0	nM	7.48	Displacement of [3H]CGS21680 from rat adenosine A2A receptor expressed in CHO ce...	22468757
Adenosine receptor A2a	Ki	=	145.0	nM	6.84	Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expre...	22468757

Literature References

PubMed	DOI	Target Context	# Activities
22468757	10.1021/jm300087j	Adenosine receptor A1	2
22468757	10.1021/jm300087j	Adenosine receptor A2a	2
3336027	10.1021/jm00396a044	Adenosine receptor A1	2
3336027	10.1021/jm00396a044	Adenosine A2 receptor	2
3336027	10.1021/jm00396a044	Adenosine receptors; A1 & A2	1
22468757	10.1021/jm300087j	Adenosine receptor A3	1
22468757	10.1021/jm300087j	Adenosine receptors; A1 & A3	1
22468757	10.1021/jm300087j	Unchecked	1
1738138	10.1021/jm00081a001	Adenosine receptors; A1 & A2	1
1738138	10.1021/jm00081a001	Adenosine A2 receptor	1
1738138	10.1021/jm00081a001	Adenosine receptor A1	1
2754691	10.1021/jm00128a002	Adenosine receptor A1	1
3385722	10.1021/jm00402a004	Adenosine receptors; A1 & A2	1
3385722	10.1021/jm00402a004	Adenosine A2 receptor	1
3385722	10.1021/jm00402a004	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