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Compound Detail

CHEMBL17079

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N#CCCn1nc(-c2ccc(OCc3ccccc3)cc2)oc1=S
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17079
Phase Preclinical
Structure Type MOL
InChI Key RXAQDNHMCJIVSL-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
4.37
ALogP
6
HBA
0
HBD
64.0
PSA (Ų)
0.63
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 C18H15N3O2S
MW 337.40
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.62

Activity Summary

IC50 11 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 8.43 8.2288 3.7 8
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 8.36 8.36 4.4 1
Amine oxidase [flavin-containing] A
CHEMBL3358
 IC50 4.92 4.92 12000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 3.7 nM 8.43 Compound was evaluated for the time-dependence inhibition of MAO-B at 60 minutes... 8487255
Amine oxidase [flavin-containing] B IC50 = 3.7 nM 8.43 Inhibition of Sprague-Dawley rat brain mitochondrial MAO-B using [14C]-PEA as su... 33360082
Amine oxidase [flavin-containing] B IC50 = 3.7 nM 8.43 Inhibition of Sprague-Dawley rat brain mitochondrial MAO-B using [14C]-PEA as su... 33360082
Amine oxidase [flavin-containing] B IC50 = 4.4 nM 8.36 Inhibitory concentration against Monoamine oxidase B was measured in baboon live... 12467619
Amine oxidase [flavin-containing] B IC50 = 4.4 nM 8.36 In vitro inhibitory activity on rat brain MAO-B. 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 Compound was evaluated for the time-dependence inhibition of MAO-B at 30 minutes... 8487255
Amine oxidase [flavin-containing] B IC50 = 6.6 nM 8.18 Compound was evaluated for the time-dependence inhibition of MAO-B at 20 minutes... 8487255
Amine oxidase [flavin-containing] B IC50 = 47.0 nM 7.33 Compound was evaluated for the time-dependence inhibition of MAO-B at 0 minute p... 8487255
Amine oxidase [flavin-containing] A IC50 = 12000.0 nM 4.92 In vitro inhibitory activity on rat brain by monoamine oxidase A (MAO-A) 8487255
Amine oxidase [flavin-containing] A IC50 = 12000.0 nM 4.92 Compound was evaluated for the time-dependence inhibition of MAO-A at 60 minutes... 8487255

Literature References

PubMed DOI Target Context # Activities
8487255 10.1021/jm00061a006 Amine oxidase [flavin-containing] B 12
8487255 10.1021/jm00061a006 Amine oxidase [flavin-containing] A 2
33360082 10.1016/j.bmc.2020.115888 Amine oxidase [flavin-containing] B 2
12467619 10.1016/s0960-894x(02)00838-7 Amine oxidase [flavin-containing] B 1
7490728 10.1021/jm00024a006 Amine oxidase [flavin-containing] B 1
7490728 10.1021/jm00024a006 Monoamine oxidase 1
8487255 10.1021/jm00061a006 Monoamine oxidase 1
8487255 10.1021/jm00061a006 Unchecked 1
33360082 10.1016/j.bmc.2020.115888 Unchecked 1

Data from ChEMBL 36 via Core Engine