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Compound Detail

CHEMBL342357

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O=C1NC(=O)c2cc(OCc3ccccc3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL342357
Phase Preclinical
Structure Type MOL
InChI Key WPHMZNGQBMYTKD-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

253.3
MW (Da)
2.15
ALogP
3
HBA
1
HBD
55.4
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11NO3
MW 253.26
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.49

Activity Summary

IC50 6 meas. best 7.37
Ki 2 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 Ki 7.72 7.72 19.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 7.37 7.37 43.0 3
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 6.41 6.41 389.1 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 Ki 5.96 5.96 1100.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.38 5.38 4170.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B Ki = 19.0 nM 7.72 Inhibition of human recombinant MAOB expressed in insect cells using kynuramine ... 21778064
Amine oxidase [flavin-containing] B IC50 = 43.0 nM 7.37 Inhibition of human recombinant MAOB expressed in insect cells using kynuramine ... 21778064
Amine oxidase [flavin-containing] B IC50 = 43.0 nM 7.37 Inhibition of human recombinant MAOB using kynuramine as substrate assessed as f... 23010267
Amine oxidase [flavin-containing] B IC50 = 43.0 nM 7.37 Inhibition of recombinant human MAO-B after 20 mins using 50 uM kynuramine as su... 26821818
Amine oxidase [flavin-containing] B IC50 = 389.05 nM 6.41 Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10% 11123983
Amine oxidase [flavin-containing] A Ki = 1100.0 nM 5.96 Inhibition of human recombinant MAOA expressed in insect cells using kynuramine ... 21778064
Amine oxidase [flavin-containing] A IC50 = 4170.0 nM 5.38 Inhibition of human recombinant MAOA expressed in insect cells using kynuramine ... 21778064
Amine oxidase [flavin-containing] A IC50 = 4170.0 nM 5.38 Inhibition of recombinant human MAO-A after 20 mins using 50 uM kynuramine as su... 26821818

Literature References

PubMed DOI Target Context # Activities
21778064 10.1016/j.bmc.2011.06.070 Amine oxidase [flavin-containing] A 2
21778064 10.1016/j.bmc.2011.06.070 Amine oxidase [flavin-containing] B 2
11123983 10.1021/jm001028o Amine oxidase [flavin-containing] A 1
11123983 10.1021/jm001028o Amine oxidase [flavin-containing] B 1
21778064 10.1016/j.bmc.2011.06.070 Unchecked 1
23010267 10.1016/j.bmcl.2012.08.113 Amine oxidase [flavin-containing] B 1
- 10.6019/CHEMBL3301361 No relevant target 1
26821818 10.1016/j.bmcl.2016.01.034 Amine oxidase [flavin-containing] A 1
26821818 10.1016/j.bmcl.2016.01.034 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine