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Compound Detail

CHEMBL3291016

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C#CCN(Cc1ccc(O)c2ncccc12)CC1CCN(Cc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3291016
Phase Preclinical
Structure Type MOL
InChI Key AMRMOSRTGRJRGB-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
4.29
ALogP
4
HBA
1
HBD
39.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29N3O
MW 399.54
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.21

Activity Summary

IC50 4 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 IC50 4.89 4.89 12800.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 4.77 4.77 17000.0 1
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 4.71 4.71 19400.0 1
Amine oxidase [flavin-containing] A
CHEMBL3358
 IC50 4.07 4.07 85400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 12800.0 nM 4.89 Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... 24813882
Acetylcholinesterase IC50 = 17000.0 nM 4.77 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... 24813882
Amine oxidase [flavin-containing] B IC50 = 19400.0 nM 4.71 Inhibition of MAO-B in rat liver homogenate using [14C]-phenylethylamine as subs... 24813882
Amine oxidase [flavin-containing] A IC50 = 85400.0 nM 4.07 Inhibition of MAO-A in rat liver homogenate using [14C]-5HT as substrate preincu... 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 Cholinesterase 1
24813882 10.1016/j.ejmech.2014.04.078 Acetylcholinesterase 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 Amine oxidase [flavin-containing] A 1
24813882 10.1016/j.ejmech.2014.04.078 MDCK 1

Data from ChEMBL 36 via Core Engine