Compound Detail

CHEMBL4569183

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Cn1c(=O)c2c(nc3n2CCCCN3Cc2ccc(Cl)c(Cl)c2)n(C)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4569183
Phase	Preclinical
Structure Type	MOL
InChI Key	FCUKFDGGKFWZJB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

408.3

MW (Da)

2.54

ALogP

HBA

HBD

65.1

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 7.08

Ki 1 meas. best 4.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	7.08	7.08	83.0	1
Adenosine receptor A2a CHEMBL302	Ki	4.48	4.48	33000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Amine oxidase [flavin-containing] B	IC50	=	83.0	nM	7.08	Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insec...	30808606
Adenosine receptor A2a	Ki	=	33000.0	nM	4.48	Displacement of [3H]CCPA from rat adenosine A2a receptor	30808606

PubMed	DOI	Target Context	# Activities
30808606	10.1016/j.bmc.2019.02.004	Adenosine receptor A1	2
30808606	10.1016/j.bmc.2019.02.004	Adenosine receptor A2a	2
30808606	10.1016/j.bmc.2019.02.004	Adenosine receptor A2b	2
30808606	10.1016/j.bmc.2019.02.004	Adenosine receptor A3	2
30808606	10.1016/j.bmc.2019.02.004	Amine oxidase [flavin-containing] A	2
30808606	10.1016/j.bmc.2019.02.004	No relevant target	2
30808606	10.1016/j.bmc.2019.02.004	Amine oxidase [flavin-containing] B	1
30808606	10.1016/j.bmc.2019.02.004	HepG2	1
30808606	10.1016/j.bmc.2019.02.004	Brain	1

Data from ChEMBL 36 via Core Engine