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Compound Detail

CHEMBL2313285

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Cn1c(=O)c2c(cc(C#Cc3cccc(Cl)c3)n2C)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2313285
Phase Preclinical
Structure Type MOL
InChI Key MBTQZNCEGZAGQD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

327.8
MW (Da)
1.63
ALogP
5
HBA
0
HBD
48.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14ClN3O2
MW 327.77
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.99

Activity Summary

IC50 1 meas. best 6.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.76 6.76 173.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 173.2 nM 6.76 Inhibition of human MAOB after 1 hr by luminescence assay 23281824

Literature References

PubMed DOI Target Context # Activities
23281824 10.1021/jm301686s Amine oxidase [flavin-containing] A 1
23281824 10.1021/jm301686s Amine oxidase [flavin-containing] B 1
23281824 10.1021/jm301686s Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine