Compound Detail

CHEMBL2382433

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COc1cccc(C#CC(=O)Nc2nc3ccccc3c(=O)s2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2382433
Phase	Preclinical
Structure Type	MOL
InChI Key	LPEUVWWGKXQKNC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

336.4

MW (Da)

2.66

ALogP

HBA

HBD

68.3

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.36

Ki 1 meas. best 5.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	7.36	7.36	43.7	1
Amine oxidase [flavin-containing] B CHEMBL2993	IC50	7.13	7.13	73.9	1
Adenosine receptor A2a CHEMBL302	Ki	5.76	5.76	1720.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Amine oxidase [flavin-containing] B	IC50	=	43.7	nM	7.36	Inhibition of recombinant human MAO-B expressed in baculovirus-infected insect c...	23631427
Amine oxidase [flavin-containing] B	IC50	=	73.9	nM	7.13	Inhibition of MAO-B in mitochondria-enriched Sprague-Dawley rat liver fractions ...	23631427
Adenosine receptor A2a	Ki	=	1720.0	nM	5.76	Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membr...	23631427

PubMed	DOI	Target Context	# Activities
23631427	10.1021/jm400336x	Amine oxidase [flavin-containing] B	2
23631427	10.1021/jm400336x	Adenosine receptor A2a	2
23631427	10.1021/jm400336x	Adenosine receptor A1	2
23631427	10.1021/jm400336x	Unchecked	1
23631427	10.1021/jm400336x	Adenosine receptor A3	1
23631427	10.1021/jm400336x	Adenosine receptor A2b	1

Data from ChEMBL 36 via Core Engine