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Compound Detail

CHEMBL69011

(E)-4-STYRYLANILINE
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Nc1ccc(/C=C/c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL69011
Name (E)-4-STYRYLANILINE
Phase Preclinical
Structure Type MOL
InChI Key VFPLSXYJYAKZCT-VOTSOKGWSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

195.3
MW (Da)
3.44
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H13N
MW 195.26
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness 0.03

Activity Summary

IC50 6 meas. best 5.2
Ki 2 meas. best 5.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 Ki 5.56 5.56 2730.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.2 5.2 6340.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 Ki 5.18 5.18 6670.0 1
Aromatase
CHEMBL1978
 IC50 4.66 4.66 21978.6 2
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.6 4.6 25300.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.26 4.135 54490.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B Ki = 2730.0 nM 5.56 Inhibition of human recombinant MAOB expressed in insect cells by fluorescence a... 21134756
Amine oxidase [flavin-containing] B IC50 = 6340.0 nM 5.2 Inhibition of human recombinant MAOB expressed in insect cells by fluorescence a... 21134756
Amine oxidase [flavin-containing] A Ki = 6670.0 nM 5.18 Inhibition of human recombinant MAOA expressed in insect cells by fluorescence a... 21134756
Aromatase IC50 = 22000.0 nM 4.66 Inhibition of human aromatase using dibenzylfluorescein as a substrate preincuba... 34365129
Aromatase IC50 = 21978.6 nM 4.66 Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo... 28622580
Amine oxidase [flavin-containing] A IC50 = 25300.0 nM 4.6 Inhibition of human recombinant MAOA expressed in insect cells by fluorescence a... 21134756
NON-PROTEIN TARGET IC50 = 54490.0 nM 4.26 Antiproliferative activity against human CNE1 cells after 72 hrs by MTT assay 18952444
NON-PROTEIN TARGET IC50 = 98670.0 nM 4.01 Antiproliferative activity against human CNE2 cells after 72 hrs by MTT assay 18952444

Literature References

PubMed DOI Target Context # Activities
7265110 10.1021/jm00135a003 Rattus norvegicus 5
26402726 10.1016/j.ejmech.2015.09.014 HT-29 5
18952444 10.1016/j.bmc.2008.10.022 NON-PROTEIN TARGET 2
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
26402726 10.1016/j.ejmech.2015.09.014 ADMET 2
21134756 10.1016/j.bmc.2010.11.028 Unchecked 1
26402726 10.1016/j.ejmech.2015.09.014 HEK293 1
26402726 10.1016/j.ejmech.2015.09.014 MCF7 1
34365129 10.1016/j.ejmech.2021.113737 Aromatase 1
28622580 10.1016/j.ejmech.2017.05.041 Aromatase 1

Data from ChEMBL 36 via Core Engine