Compound Detail

CHEMBL5087305

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CCCCn1c(=O)c2nc(C34CCC(C(=O)NCCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCC)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5087305
Phase	Preclinical
Structure Type	MOL
InChI Key	AIYGWYWGJZYRIO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

484.6

MW (Da)

3.51

ALogP

HBA

HBD

150.5

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 8.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL226	Ki	8.47	7.438	3.4	5

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	3.4	nM	8.47	Antagonist activity at human adenosine A1 receptor expressed in Flp-In-CHO cell ...	34120444
Adenosine receptor A1	Ki	=	5.37	nM	8.27	Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-...	34120444
Adenosine receptor A1	Ki	=	5.4	nM	8.27	Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-...	34120444
Adenosine receptor A1	Ki	=	805.0	nM	6.09	Displacement of [3H] DPCPX from human adenosine A1 receptor expressed in Flp-In-...	34120444
Adenosine receptor A1	Ki	=	812.83	nM	6.09	Displacement of [3H] DPCPX from human adenosine A1 receptor expressed in Flp-In-...	34120444

PubMed	DOI	Target Context	# Activities
34120444	10.1021/acs.jmedchem.0c02169	Adenosine receptor A1	7
34120444	10.1021/acs.jmedchem.0c02169	Adenosine receptor A2a	2
34120444	10.1021/acs.jmedchem.0c02169	Adenosine receptor A2b	1
34120444	10.1021/acs.jmedchem.0c02169	Adenosine receptor A3	1

Data from ChEMBL 36 via Core Engine