Compound Detail

CHEMBL218458

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CCCn1c(=O)c2nc(C34CCC(O)(CC3)CC4)[nH]c2n(CCC)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL218458
Phase	Preclinical
Structure Type	MOL
InChI Key	JMEHHVKPUQMNOZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

360.5

MW (Da)

2.04

ALogP

HBA

HBD

92.9

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL318	Ki	9.22	9.22	0.6	1
Adenosine receptor A1 CHEMBL226	Ki	8.7	8.7	2.0	1
Adenosine receptor A2b CHEMBL255	Ki	6.37	6.37	430.0	1
Adenosine receptor A2a CHEMBL251	Ki	6.26	6.26	550.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	0.6	nM	9.22	Displacement of [3H]DPCPX from adenosine A1 receptor in rat cerebral cortex	17125265
Adenosine receptor A1	Ki	=	2.0	nM	8.7	Displacement of [125I]ABA from human adenosine A1 receptor	17125265
Adenosine receptor A2b	Ki	=	430.0	nM	6.37	Displacement of [125I]3-(4-aminobenzyl)-8-phenyloxyacetate-1-propyl-xanthine fro...	17125265
Adenosine receptor A2a	Ki	=	550.0	nM	6.26	Displacement of [125I]ZM-241385 from human adenosine A2A receptor	17125265

PubMed	DOI	Target Context	# Activities
17125265	10.1021/jm060539t	Adenosine receptor A1	2
17125265	10.1021/jm060539t	Adenosine receptor A2a	1
17125265	10.1021/jm060539t	Adenosine receptor A2b	1
17125265	10.1021/jm060539t	Adenosine receptor A3	1
17125265	10.1021/jm060539t	Adenosine receptors; A1 & A2a	1
17125265	10.1021/jm060539t	Adenosine receptors; A1 & A2b	1
17125265	10.1021/jm060539t	No relevant target	1

Data from ChEMBL 36 via Core Engine