Compound Detail

CHEMBL583862

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O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(Cl)c3)ncnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL583862
Phase	Preclinical
Structure Type	MOL
InChI Key	LMYUTZPVPBXDQP-USNPWTNRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

371.8

MW (Da)

2.00

ALogP

HBA

HBD

96.1

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A3 CHEMBL256	Ki	8.31	8.31	4.9	1
Adenosine receptor A3 CHEMBL3360	Ki	7.69	7.69	20.3	1
Adenosine receptor A1 CHEMBL226	Ki	5.8	5.8	1600.0	1
Adenosine receptor A2a CHEMBL251	Ki	5.34	5.34	4520.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A3	Ki	=	4.9	nM	8.31	Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expre...	19499950
Adenosine receptor A3	Ki	=	20.3	nM	7.69	Binding affinity to rat adenosine A3 receptor expressed in CHO cells	19499950
Adenosine receptor A1	Ki	=	1600.0	nM	5.8	Displacement of [3H]NECA from human recombinant adenosine A1 receptor expressed ...	19499950
Adenosine receptor A2a	Ki	=	4520.0	nM	5.34	Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK2...	19499950

PubMed	DOI	Target Context	# Activities
19499950	10.1021/jm900426g	Adenosine receptor A3	3
19499950	10.1021/jm900426g	Adenosine receptor A1	1
19499950	10.1021/jm900426g	Adenosine receptor A2a	1
19499950	10.1021/jm900426g	Adenosine receptors; A1 & A3	1
19499950	10.1021/jm900426g	Unchecked	1

Data from ChEMBL 36 via Core Engine