Compound Detail

CHEMBL363660

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CN(CCN1CCN(c2ccc(F)cc2F)CC1)c1cc2nc(-c3ccco3)nn2c(N)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL363660
Phase	Preclinical
Structure Type	MOL
InChI Key	AYDUITGMILRLFK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

454.5

MW (Da)

2.50

ALogP

HBA

HBD

92.0

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL251	Ki	9.0	9.0	1.0	1
Adenosine receptor A2a CHEMBL302	Ki	8.19	8.19	6.5	1
Adenosine receptor A1 CHEMBL318	Ki	6.12	6.12	750.0	1

Parameter	Value	Units	Species
AUC	53.0	ng.hr.mL-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Ki	=	1.0	nM	9.0	Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK2...	19109019
Adenosine receptor A2a	Ki	=	6.5	nM	8.19	Binding affinity against Adenosine A2a receptor determined using [3H]ZM-241385 a...	15341934
Adenosine receptor A1	Ki	=	750.0	nM	6.12	Binding affinity against Adenosine A1 receptor from rat cerebral cortex was dete...	15341934

PubMed	DOI	Target Context	# Activities
19109019	10.1016/j.bmcl.2008.11.075	Rattus norvegicus	5
15341934	10.1016/j.bmcl.2004.07.048	Adenosine receptor A2a	1
15341934	10.1016/j.bmcl.2004.07.048	Adenosine receptor A1	1
15341934	10.1016/j.bmcl.2004.07.048	Mus musculus	1
19109019	10.1016/j.bmcl.2008.11.075	Adenosine receptor A2a	1
19109019	10.1016/j.bmcl.2008.11.075	Unchecked	1

Data from ChEMBL 36 via Core Engine