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Compound Detail

CHEMBL16781

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O=c1oc(-c2ccc(OCc3ccccc3)cc2)nn1CCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL16781
Phase Preclinical
Structure Type MOL
InChI Key NWQRLSJFUHYIFW-UHFFFAOYSA-N
1
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
2.07
ALogP
6
HBA
1
HBD
77.5
PSA (Ų)
0.75
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 C17H16N2O4
MW 312.32
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.26

Activity Summary

IC50 10 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 8.48 8.3688 3.3 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 3.3 nM 8.48 Compound was evaluated for the time-dependence inhibition of MAO-B at 0 minute p... 8487255
Amine oxidase [flavin-containing] B IC50 = 3.7 nM 8.43 In vitro inhibitory activity on rat brain MAO-B. 8487255
Amine oxidase [flavin-containing] B IC50 = 4.4 nM 8.36 Compound was evaluated for the time-dependence inhibition of MAO-B at 30 minutes... 8487255
Amine oxidase [flavin-containing] B IC50 = 4.6 nM 8.34 Compound was evaluated for the time-dependence inhibition of MAO-B at 20 minutes... 8487255
Amine oxidase [flavin-containing] B IC50 = 4.6 nM 8.34 Compound was evaluated for the time-dependence inhibition of MAO-B at 60 minutes... 8487255
Amine oxidase [flavin-containing] B IC50 = 4.6 nM 8.34 Compound was evaluated for the Inhibition of Monoamine oxidase B 7490728
Amine oxidase [flavin-containing] B IC50 = 4.7 nM 8.33 Inhibition of Sprague-Dawley rat brain mitochondrial MAO-B using [14C]-PEA as su... 33360082
Amine oxidase [flavin-containing] B IC50 = 4.7 nM 8.33 Inhibition of Sprague-Dawley rat brain mitochondrial MAO-B using [14C]-PEA as su... 33360082

Literature References

PubMed DOI Target Context # Activities
8487255 10.1021/jm00061a006 Amine oxidase [flavin-containing] B 11
8487255 10.1021/jm00061a006 Amine oxidase [flavin-containing] A 2
33360082 10.1016/j.bmc.2020.115888 Amine oxidase [flavin-containing] B 2
8487255 10.1021/jm00061a006 Monoamine oxidase 1
8487255 10.1021/jm00061a006 Unchecked 1
7490728 10.1021/jm00024a006 Amine oxidase [flavin-containing] B 1
7490728 10.1021/jm00024a006 Monoamine oxidase 1
33360082 10.1016/j.bmc.2020.115888 Unchecked 1

Data from ChEMBL 36 via Core Engine