Compound Detail

CHEMBL3121727

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Cn1c(=O)c2[nH]c(-c3ccc(OCCCn4ccnc4)cc3)nc2n(C)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3121727
Phase	Preclinical
Structure Type	MOL
InChI Key	DZIHDYAPFJXGGQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.4

MW (Da)

1.29

ALogP

HBA

HBD

99.7

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 10.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL251	Ki	10.38	10.38	0.0	1
Adenosine receptor A1 CHEMBL226	Ki	9.05	9.05	0.9	1
Adenosine receptor A2b CHEMBL255	Ki	8.98	8.98	1.1	1
Adenosine receptor A3 CHEMBL256	Ki	8.64	8.64	2.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Ki	=	0.042	nM	10.38	Displacement of [3H]-NECA from human recombinant adenosine A2A receptor expresse...	24556147
Adenosine receptor A1	Ki	=	0.89	nM	9.05	Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor expressed...	24556147
Adenosine receptor A2b	Ki	=	1.05	nM	8.98	Binding affinity to human recombinant adenosine A2B receptor expressed in CHO ce...	24556147
Adenosine receptor A3	Ki	=	2.27	nM	8.64	Displacement of [3H]-HEMADO from human recombinant adenosine A3 receptor express...	24556147

PubMed	DOI	Target Context	# Activities
24556147	10.1016/j.ejmech.2014.01.045	Cavia porcellus	3
24556147	10.1016/j.ejmech.2014.01.045	Unchecked	3
24556147	10.1016/j.ejmech.2014.01.045	Adenosine receptor A3	1
24556147	10.1016/j.ejmech.2014.01.045	Adenosine receptor A2b	1
24556147	10.1016/j.ejmech.2014.01.045	Adenosine receptor A1	1
24556147	10.1016/j.ejmech.2014.01.045	Adenosine receptor A2a	1

Data from ChEMBL 36 via Core Engine