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Compound Detail

CHEMBL3910142

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C#CCN(Cc1ccc2cccc(O)c2n1)C(C#N)CCC1CCN(Cc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3910142
Phase Preclinical
Structure Type MOL
InChI Key DMOLFVGCLPCFQX-UHFFFAOYSA-N
4
Targets
15
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
4.96
ALogP
5
HBA
1
HBD
63.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32N4O
MW 452.60
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.85

Activity Summary

IC50 11 meas. best 7.54
Ki 4 meas. best 7.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 Ki 7.83 7.825 14.9 2
Acetylcholinesterase
CHEMBL220
 IC50 7.54 7.54 29.0 2
Acetylcholinesterase
CHEMBL4078
 IC50 7.54 7.54 29.0 1
Cholinesterase
CHEMBL1914
 IC50 7.41 7.41 39.0 1
Cholinesterase
CHEMBL1914
 Ki 7.28 7.28 52.0 2
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.96 5.465 1100.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase Ki = 14.9 nM 7.83 Mixed-type inhibition of human recombinant AChE expressed in HEK293 cells using ... 26471320
Acetylcholinesterase Ki = 15.0 nM 7.82 Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthioc... 26471320
Acetylcholinesterase IC50 = 29.0 nM 7.54 Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthioc... 26471320
Acetylcholinesterase IC50 = 29.0 nM 7.54 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... 31437780
Acetylcholinesterase IC50 = 29.0 nM 7.54 Inhibition of AChE (unknown origin) 37515920
Cholinesterase IC50 = 39.0 nM 7.41 Inhibition of human recombinant BuChE expressed in HEK293 cells using S-butyrylt... 26471320
Cholinesterase Ki = 52.0 nM 7.28 Inhibition of human recombinant BuChE expressed in HEK293 cells using S-butyrylt... 26471320
Cholinesterase Ki = 52.5 nM 7.28 Mixed-type inhibition of human recombinant BuChE expressed in HEK293 cells using... 26471320
Amine oxidase [flavin-containing] A IC50 = 1100.0 nM 5.96 Inhibition of human recombinant MAOA using p-tyramine as substrate preincubated ... 26471320
Amine oxidase [flavin-containing] A IC50 = 1600.0 nM 5.8 Inhibition of human recombinant MAOA using p-tyramine as substrate preincubated ... 26471320
Amine oxidase [flavin-containing] A IC50 = 1900.0 nM 5.72 Inhibition of human recombinant MAOA using p-tyramine as substrate preincubated ... 26471320
Amine oxidase [flavin-containing] A IC50 = 3800.0 nM 5.42 Inhibition of human recombinant MAOA using p-tyramine as substrate preincubated ... 26471320
Amine oxidase [flavin-containing] A IC50 = 6200.0 nM 5.21 Inhibition of human recombinant MAOA using p-tyramine as substrate preincubated ... 26471320
Amine oxidase [flavin-containing] A IC50 = 20800.0 nM 4.68 Inhibition of human recombinant MAOA using p-tyramine as substrate preincubated ... 26471320

Literature References

PubMed DOI Target Context # Activities
26471320 10.1016/j.ejmech.2015.10.001 Acetylcholinesterase 11
26471320 10.1016/j.ejmech.2015.10.001 Cholinesterase 11
26471320 10.1016/j.ejmech.2015.10.001 Amine oxidase [flavin-containing] A 8
26471320 10.1016/j.ejmech.2015.10.001 No relevant target 7
26471320 10.1016/j.ejmech.2015.10.001 Unchecked 3
26471320 10.1016/j.ejmech.2015.10.001 Amine oxidase [flavin-containing] B 1
31437780 10.1016/j.ejmech.2019.111613 Acetylcholinesterase 1
37515920 10.1016/j.ejmech.2023.115670 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine