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Compound Detail

CHEMBL450239

(E)-6-STYRYLISATIN
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O=C1Nc2cc(/C=C/c3ccccc3)ccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL450239
Name (E)-6-STYRYLISATIN
Phase Preclinical
Structure Type MOL
InChI Key ZQOJVXBKHOCLGH-VOTSOKGWSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
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 0.30

Activity Summary

Ki 5 meas. best 6.58
IC50 3 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 Ki 6.58 6.415 266.0 2
Unchecked
CHEMBL612545
 IC50 6.35 6.35 444.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.21 6.21 617.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 Ki 6.14 5.4 717.0 2
Unchecked
CHEMBL612545
 Ki 5.66 5.66 2200.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.57 5.57 2720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B Ki = 266.0 nM 6.58 Inhibition of human recombinant MAOB expressed in insect cells by fluorescence a... 21134756
Unchecked IC50 = 444.0 nM 6.35 Inhibition of baboon liver MAOB 19342233
Amine oxidase [flavin-containing] B Ki = 560.0 nM 6.25 Inhibition of recombinant wild-type MAOB from human liver expressed in Pichia pa... 19342233
Amine oxidase [flavin-containing] B IC50 = 617.0 nM 6.21 Inhibition of human recombinant MAOB expressed in insect cells by fluorescence a... 21134756
Amine oxidase [flavin-containing] A Ki = 717.0 nM 6.14 Inhibition of human recombinant MAOA expressed in insect cells by fluorescence a... 21134756
Unchecked Ki = 2200.0 nM 5.66 Inhibition of human MAOB 1199A mutant 19342233
Amine oxidase [flavin-containing] A IC50 = 2720.0 nM 5.57 Inhibition of human recombinant MAOA expressed in insect cells by fluorescence a... 21134756
Amine oxidase [flavin-containing] A Ki = 22000.0 nM 4.66 Inhibition of recombinant wild-type MAOA from human liver expressed in Pichia pa... 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

Data from ChEMBL 36 via Core Engine