Compound Detail

CHEMBL3093230

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CCn1c(=O)c2c(nc3n2CCCN3C2CCCCC2)n(CC)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3093230
Phase	Preclinical
Structure Type	MOL
InChI Key	RTDGYMYGKPIVNI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

345.4

MW (Da)

1.94

ALogP

HBA

HBD

65.1

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 6.49

IC50 1 meas. best 5.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL318	Ki	6.49	6.49	321.0	1
Adenosine receptor A1 CHEMBL226	Ki	5.98	5.98	1040.0	1
Adenosine receptor A2a CHEMBL302	Ki	5.77	5.77	1700.0	1
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	5.43	5.43	3720.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	321.0	nM	6.49	Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex	24139167
Adenosine receptor A1	Ki	=	1040.0	nM	5.98	Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells	24139167
Adenosine receptor A2a	Ki	=	1700.0	nM	5.77	Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatum	24139167
Amine oxidase [flavin-containing] B	IC50	=	3720.0	nM	5.43	Inhibition of human MAO-B	24139167

PubMed	DOI	Target Context	# Activities
24139167	10.1016/j.bmc.2013.09.044	Amine oxidase [flavin-containing] A	2
24139167	10.1016/j.bmc.2013.09.044	Adenosine receptor A3	2
24139167	10.1016/j.bmc.2013.09.044	Adenosine receptor A2b	2
24139167	10.1016/j.bmc.2013.09.044	Adenosine receptor A2a	2
24139167	10.1016/j.bmc.2013.09.044	Adenosine receptor A1	2
24139167	10.1016/j.bmc.2013.09.044	Amine oxidase [flavin-containing] B	1

Data from ChEMBL 36 via Core Engine