Compound Detail

CHEMBL418193

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CCCn1c(=O)c2c(ncn2Cc2ccccc2)n(CCC)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL418193
Phase	Preclinical
Structure Type	MOL
InChI Key	VUCFOFXDFGNTRU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

326.4

MW (Da)

2.23

ALogP

HBA

HBD

61.8

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 6.06

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine A2 receptor CHEMBL2094117	Ki	6.06	5.74	880.0	2
Adenosine receptor A1 CHEMBL318	Ki	6.0	6.0	1000.0	2
Adenosine receptor A2a CHEMBL2605	Ki	5.82	5.82	1500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine A2 receptor	Ki	=	880.0	nM	6.06	Antagonism of N-ethylcarboxamido adenosine-stimulated adenylate cyclase associat...	2213834
Adenosine receptor A1	Ki	=	1000.0	nM	6.0	Ability to inhibit binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 recep...	3806581
Adenosine receptor A1	Ki	=	1000.0	nM	6.0	Binding affinity for Adenosine A1 receptor from rat brain using [3H]-PIA as radi...	2213834
Adenosine receptor A2a	Ki	=	1500.0	nM	5.82	Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation...	3806581
Adenosine A2 receptor	Ki	=	3800.0	nM	5.42	Binding affinity for Adenosine A2 receptor from rat striatum using [3H]NECA as r...	2213834

PubMed	DOI	Target Context	# Activities
2213834	10.1021/jm00172a022	Adenosine A2 receptor	2
3806581	10.1021/jm00157a035	Adenosine receptor A1	1
3806581	10.1021/jm00157a035	Adenosine receptor A2a	1
3806581	10.1021/jm00157a035	Unchecked	1
2213834	10.1021/jm00172a022	Adenosine receptor A1	1

Data from ChEMBL 36 via Core Engine