Compound Detail

CHEMBL509367

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CCC(C)n1c(Br)nc2c(N)ncnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL509367
Phase	Preclinical
Structure Type	MOL
InChI Key	HDNHXVSBLXMYPH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

270.1

MW (Da)

2.14

ALogP

HBA

HBD

69.6

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL251	Ki	6.41	6.41	390.0	1
Adenosine receptor A2b CHEMBL255	Ki	5.92	5.92	1200.0	1
Adenosine receptor A1 CHEMBL226	Ki	5.51	5.51	3100.0	1
Adenosine receptor A3 CHEMBL256	Ki	4.82	4.82	15000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Ki	=	390.0	nM	6.41	Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell...	19282184
Adenosine receptor A2b	Ki	=	1200.0	nM	5.92	Antagonist activity at human adenosine A2B receptor expressed in CHO cells asses...	19282184
Adenosine receptor A1	Ki	=	3100.0	nM	5.51	Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells	19282184
Adenosine receptor A3	Ki	=	15000.0	nM	4.82	Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells	19282184

PubMed	DOI	Target Context	# Activities
19282184	10.1016/j.bmc.2009.02.030	Adenosine receptor A1	1
19282184	10.1016/j.bmc.2009.02.030	Adenosine receptor A2a	1
19282184	10.1016/j.bmc.2009.02.030	Adenosine receptor A2b	1
19282184	10.1016/j.bmc.2009.02.030	Adenosine receptor A3	1

Data from ChEMBL 36 via Core Engine