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Compound Detail

CHEMBL4762982

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O=C(NCCC1CCN(Cc2ccccc2)CC1)c1coc2ccc(OCc3ccccc3)cc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4762982
Phase Preclinical
Structure Type MOL
InChI Key TUTKEHICBPHHMG-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

496.6
MW (Da)
5.40
ALogP
5
HBA
1
HBD
71.8
PSA (Ų)
0.34
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H32N2O4
MW 496.61
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.74

Activity Summary

IC50 7 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.57 6.57 272.0 2
Acetylcholinesterase
CHEMBL4078
 IC50 6.43 6.43 370.0 2
Cholinesterase
CHEMBL5763
 IC50 5.28 5.28 5240.0 2
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.17 4.17 67200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 272.0 nM 6.57 Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated... 33479629
Amine oxidase [flavin-containing] B IC50 = 272.0 nM 6.57 Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated... 35434628
Acetylcholinesterase IC50 = 370.0 nM 6.43 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... 33479629
Acetylcholinesterase IC50 = 370.0 nM 6.43 Inhibition of electric eel AchE using acetylthiocholine iodide as substrate prei... 35434628
Cholinesterase IC50 = 5240.0 nM 5.28 Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... 33479629
Cholinesterase IC50 = 5240.0 nM 5.28 Inhibition of equine serum BuchE using S-butyrylthiocholine iodide as substrate ... 35434628
Amine oxidase [flavin-containing] A IC50 = 67200.0 nM 4.17 Inhibition of recombinant human MAO- A using p-tyramine as substrate preincubate... 33479629

Literature References

PubMed DOI Target Context # Activities
33479629 10.1039/c9md00441f Amine oxidase [flavin-containing] B 3
33479629 10.1039/c9md00441f Acetylcholinesterase 2
33479629 10.1039/c9md00441f Cholinesterase 2
33479629 10.1039/c9md00441f Unchecked 2
33479629 10.1039/c9md00441f ADMET 1
33479629 10.1039/c9md00441f PC-12 1
33479629 10.1039/c9md00441f Amine oxidase [flavin-containing] A 1
35434628 10.1039/d1md00394a Cholinesterase 1
35434628 10.1039/d1md00394a Acetylcholinesterase 1
35434628 10.1039/d1md00394a Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine