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Compound Detail

CHEMBL3291015

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C#CCN(Cc1ccc(O)c2ncccc12)C(C#N)C1CCN(Cc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3291015
Phase Preclinical
Structure Type MOL
InChI Key YTAMOLXXEXNVLH-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

424.6
MW (Da)
4.18
ALogP
5
HBA
1
HBD
63.4
PSA (Ų)
0.58
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 C27H28N4O
MW 424.55
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.94

Activity Summary

IC50 4 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 IC50 4.87 4.87 13500.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 4.84 4.84 14500.0 1
Amine oxidase [flavin-containing] A
CHEMBL3358
 IC50 4.66 4.66 22100.0 1
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 4.4 4.4 39500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 13500.0 nM 4.87 Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... 24813882
Acetylcholinesterase IC50 = 14500.0 nM 4.84 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... 24813882
Amine oxidase [flavin-containing] A IC50 = 22100.0 nM 4.66 Inhibition of MAO-A in rat liver homogenate using [14C]-5HT as substrate preincu... 24813882
Amine oxidase [flavin-containing] B IC50 = 39500.0 nM 4.4 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 Cholinesterase 1
24813882 10.1016/j.ejmech.2014.04.078 Acetylcholinesterase 1
24813882 10.1016/j.ejmech.2014.04.078 Amine oxidase [flavin-containing] A 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

Data from ChEMBL 36 via Core Engine