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Compound Detail

CHEMBL466872

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O=C1Nc2ccc(/C=C/c3ccccc3)cc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL466872
Phase Preclinical
Structure Type MOL
InChI Key KJZBRZRRHIURGP-VOTSOKGWSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

249.3
MW (Da)
2.99
ALogP
2
HBA
1
HBD
46.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11NO2
MW 249.27
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.27

Activity Summary

IC50 5 meas. best 8.05
Ki 5 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 Ki 8.4 7.455 4.0 2
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 8.05 8.05 9.0 2
Unchecked
CHEMBL612545
 IC50 7.38 7.38 41.7 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 Ki 7.21 6.66 61.0 2
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 6.63 6.63 233.0 2
Unchecked
CHEMBL612545
 Ki 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B Ki = 4.0 nM 8.4 Inhibition of human recombinant MAOB expressed in insect cells by fluorescence a... 21134756
Amine oxidase [flavin-containing] B IC50 = 9.0 nM 8.05 Inhibition of human recombinant MAOB expressed in insect cells by fluorescence a... 21134756
Amine oxidase [flavin-containing] B IC50 = 9.0 nM 8.05 Inhibition of human MAOB using benzylamine as substrate incubated for 30 mins 30774851
Unchecked IC50 = 41.7 nM 7.38 Inhibition of baboon liver MAOB 19342233
Amine oxidase [flavin-containing] A Ki = 61.0 nM 7.21 Inhibition of human recombinant MAOA expressed in insect cells by fluorescence a... 21134756
Amine oxidase [flavin-containing] A IC50 = 233.0 nM 6.63 Inhibition of human recombinant MAOA expressed in insect cells by fluorescence a... 21134756
Amine oxidase [flavin-containing] A IC50 = 233.0 nM 6.63 Inhibition of human MAOA using serotonin as substrate incubated for 30 mins 30774851
Amine oxidase [flavin-containing] B Ki = 310.0 nM 6.51 Inhibition of recombinant wild-type MAOB from human liver expressed in Pichia pa... 19342233
Amine oxidase [flavin-containing] A Ki = 780.0 nM 6.11 Inhibition of recombinant wild-type MAOA from human liver expressed in Pichia pa... 19342233
Unchecked Ki = 1100.0 nM 5.96 Inhibition of human MAOB 1199A mutant 19342233

Literature References

PubMed DOI Target Context # Activities
19342233 10.1016/j.bmcl.2009.03.030 Unchecked 3
21134756 10.1016/j.bmc.2010.11.028 Amine oxidase [flavin-containing] A 2
21134756 10.1016/j.bmc.2010.11.028 Amine oxidase [flavin-containing] B 2
19342233 10.1016/j.bmcl.2009.03.030 Amine oxidase [flavin-containing] A 1
19342233 10.1016/j.bmcl.2009.03.030 Amine oxidase [flavin-containing] B 1
21134756 10.1016/j.bmc.2010.11.028 Unchecked 1
30774851 10.1039/C8MD00446C Amine oxidase [flavin-containing] B 1
30774851 10.1039/C8MD00446C Amine oxidase [flavin-containing] A 1

Data from ChEMBL 36 via Core Engine