Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL17092

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
N#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17092
Phase Preclinical
Structure Type MOL
InChI Key RBWUKXWSNXXLOG-UHFFFAOYSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

321.3
MW (Da)
3.00
ALogP
6
HBA
0
HBD
81.0
PSA (Ų)
0.70
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 C18H15N3O3
MW 321.34
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.59

Activity Summary

IC50 9 meas. best 8.85
Ki 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 8.85 8.5475 1.4 8
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 8.66 8.66 2.2 1
Amine oxidase [flavin-containing] B
CHEMBL2993
 Ki 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 1.4 nM 8.85 Compound was evaluated for the time-dependence inhibition of MAO-B at 60 minutes... 8487255
Amine oxidase [flavin-containing] B IC50 = 1.4 nM 8.85 Inhibition of Sprague-Dawley rat brain mitochondrial MAO-B using [14C]-PEA as su... 33360082
Amine oxidase [flavin-containing] B IC50 = 1.4 nM 8.85 Inhibition of Sprague-Dawley rat brain mitochondrial MAO-B using [14C]-PEA as su... 33360082
Amine oxidase [flavin-containing] B IC50 = 2.2 nM 8.66 Inhibitory concentration against Monoamine oxidase B was measured in baboon live... 12467619
Amine oxidase [flavin-containing] B IC50 = 2.2 nM 8.66 In vitro inhibitory activity on rat brain MAO-B. 8487255
Amine oxidase [flavin-containing] B IC50 = 2.2 nM 8.66 Compound was evaluated for the time-dependence inhibition of MAO-B at 30 minutes... 8487255
Amine oxidase [flavin-containing] B IC50 = 2.7 nM 8.57 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 Inhibition of Monoamine oxidase B 7490728
Amine oxidase [flavin-containing] B IC50 = 25.0 nM 7.6 Compound was evaluated for the time-dependence inhibition of MAO-B at 0 minute p... 8487255
Amine oxidase [flavin-containing] B Ki = 220.0 nM 6.66 Competitive inhibition of Sprague-Dawley rat brain mitochondrial MAO-B using PEA... 33360082

Literature References

PubMed DOI Target Context # Activities
8487255 10.1021/jm00061a006 Amine oxidase [flavin-containing] B 21
33360082 10.1016/j.bmc.2020.115888 Amine oxidase [flavin-containing] B 4
8487255 10.1021/jm00061a006 Amine oxidase [flavin-containing] A 2
12467619 10.1016/s0960-894x(02)00838-7 Amine oxidase [flavin-containing] B 1
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