Compound Detail

CHEMBL222500

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Nc1nc(OCCc2c[nH]c3ccc(O)cc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL222500
Phase	Preclinical
Structure Type	MOL
InChI Key	CPKNPTKTLVLFFU-NVQRDWNXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

442.4

MW (Da)

-0.17

ALogP

HBA

HBD

184.8

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 6.92

EC50 1 meas. best 6.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A3 CHEMBL256	Ki	6.92	6.92	120.0	1
Adenosine receptor A1 CHEMBL226	Ki	6.51	6.51	310.0	1
Adenosine receptor A2a CHEMBL251	Ki	6.35	6.35	450.0	1
Adenosine receptor A2b CHEMBL255	EC50	6.05	6.05	896.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A3	Ki	=	120.0	nM	6.92	Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CH...	17378544
Adenosine receptor A1	Ki	=	310.0	nM	6.51	Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells	17378544
Adenosine receptor A2a	Ki	=	450.0	nM	6.35	Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO...	17378544
Adenosine receptor A2b	EC50	=	896.0	nM	6.05	Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed...	17378544

PubMed	DOI	Target Context	# Activities
17378544	10.1021/jm061278q	Adenosine receptor A3	2
18321038	10.1021/jm701442d	Adenosine receptor A2b	2
17378544	10.1021/jm061278q	Adenosine receptor A1	1
17378544	10.1021/jm061278q	Adenosine receptor A2a	1
17378544	10.1021/jm061278q	Adenosine receptor A2b	1

Data from ChEMBL 36 via Core Engine