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Compound Detail

CHEMBL3415787

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C#CCN(C)CCCC(=C)c1ccccc1.O=C(O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3415787
Phase Preclinical
Structure Type MOL
InChI Key CEXSNSLQNPPLKO-UHFFFAOYSA-N
Parent Compound CHEMBL3559109
Active Moiety CHEMBL3559109
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

213.3
MW (Da)
3.05
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21NO4
MW 303.36
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.37

Activity Summary

IC50 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 700.0 nM 6.16 Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetal... 25627172

Literature References

PubMed DOI Target Context # Activities
25627172 10.1021/jm501722s Amine oxidase [flavin-containing] B 1
25627172 10.1021/jm501722s Amine oxidase [flavin-containing] A 1
25627172 10.1021/jm501722s Unchecked 1
25627172 10.1021/jm501722s NON-PROTEIN TARGET 1
25627172 10.1021/jm501722s PC-12 1

Data from ChEMBL 36 via Core Engine