Compound Detail

CHEMBL4537668

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Cn1c(=O)c2c(nc3n2CCCN3Cc2cccc(Br)c2)n(C)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4537668
Phase	Preclinical
Structure Type	MOL
InChI Key	GDXNESQVHGSDFC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.3

MW (Da)

1.61

ALogP

HBA

HBD

65.1

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 6.01

IC50 1 meas. best 6.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	6.4	6.4	396.0	1
Adenosine receptor A1 CHEMBL318	Ki	6.01	6.01	965.0	1
Adenosine receptor A2a CHEMBL251	Ki	5.77	5.77	1700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Amine oxidase [flavin-containing] B	IC50	=	396.0	nM	6.4	Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insec...	30808606
Adenosine receptor A1	Ki	=	965.0	nM	6.01	Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membra...	30808606
Adenosine receptor A2a	Ki	=	1700.0	nM	5.77	Displacement of [3H]MSX2 from recombinant human adenosine A2a receptor expressed...	30808606

PubMed	DOI	Target Context	# Activities
30808606	10.1016/j.bmc.2019.02.004	Amine oxidase [flavin-containing] A	2
30808606	10.1016/j.bmc.2019.02.004	Adenosine receptor A1	1
30808606	10.1016/j.bmc.2019.02.004	Adenosine receptor A2a	1
30808606	10.1016/j.bmc.2019.02.004	Adenosine receptor A2b	1
30808606	10.1016/j.bmc.2019.02.004	Adenosine receptor A3	1
30808606	10.1016/j.bmc.2019.02.004	Amine oxidase [flavin-containing] B	1

Data from ChEMBL 36 via Core Engine