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Compound Detail

CHEMBL3291020

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C#CCN(CCCC1CCN(Cc2ccccc2)CC1)Cc1ccc(O)c2ncccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3291020
Phase Preclinical
Structure Type MOL
InChI Key MNJCTXPKVQZKIR-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

427.6
MW (Da)
5.07
ALogP
4
HBA
1
HBD
39.6
PSA (Ų)
0.48
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H33N3O
MW 427.59
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.02

Activity Summary

IC50 3 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 IC50 5.57 5.57 2700.0 1
Cholinesterase
CHEMBL5763
 IC50 5.35 5.35 4500.0 1
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 4.46 4.46 34500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 2700.0 nM 5.57 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... 24813882
Cholinesterase IC50 = 4500.0 nM 5.35 Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... 24813882
Amine oxidase [flavin-containing] B IC50 = 34500.0 nM 4.46 Inhibition of MAO-B in rat liver homogenate using [14C]-phenylethylamine as subs... 24813882

Literature References

PubMed DOI Target Context # Activities
24813882 10.1016/j.ejmech.2014.04.078 ADMET 3
24813882 10.1016/j.ejmech.2014.04.078 Unchecked 2
24813882 10.1016/j.ejmech.2014.04.078 Acetylcholinesterase 1
24813882 10.1016/j.ejmech.2014.04.078 Cholinesterase 1
24813882 10.1016/j.ejmech.2014.04.078 Amine oxidase [flavin-containing] B 1
24813882 10.1016/j.ejmech.2014.04.078 Caco-2 1
24813882 10.1016/j.ejmech.2014.04.078 MDCK 1
24813882 10.1016/j.ejmech.2014.04.078 Amine oxidase [flavin-containing] A 1

Data from ChEMBL 36 via Core Engine