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Compound Detail

CHEMBL3291019

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C#CCN(Cc1ccc(O)c2ncccc12)C(C#N)CCC1CCN(Cc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3291019
Phase Preclinical
Structure Type MOL
InChI Key ATRSFRGWPPYVGZ-UHFFFAOYSA-N
8
Targets
17
Activities
2
Assay Types
0
PK Parameters
16
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 16 meas. best 6.46
Ki 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 6.46 6.46 350.0 1
Amine oxidase [flavin-containing] A
CHEMBL3358
 IC50 6.16 5.394 700.0 5
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 5.92 5.136 1200.0 5
Acetylcholinesterase
CHEMBL4078
 Ki 5.92 5.92 1210.0 1
Cholinesterase
CHEMBL5763
 IC50 5.8 5.8 1600.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 5.75 5.75 1800.0 1
Cholinesterase
CHEMBL1914
 IC50 5.68 5.68 2100.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.17 5.17 6700.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 4.93 4.93 11800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 350.0 nM 6.46 Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthioc... 26471320
Amine oxidase [flavin-containing] A IC50 = 700.0 nM 6.16 Inhibition of MAO-A in rat liver homogenate preincubated for 240 mins 24813882
Acetylcholinesterase Ki = 1210.0 nM 5.92 Reversible inhibition of electric eel AChE using acetylthiocholine iodide as sub... 24813882
Amine oxidase [flavin-containing] B IC50 = 1200.0 nM 5.92 Inhibition of MAO-B in rat liver homogenate preincubated for 240 mins 24813882
Cholinesterase IC50 = 1600.0 nM 5.8 Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... 24813882
Acetylcholinesterase IC50 = 1800.0 nM 5.75 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... 24813882
Cholinesterase IC50 = 2100.0 nM 5.68 Inhibition of human recombinant BuChE expressed in HEK293 cells using S-butyrylt... 26471320
Amine oxidase [flavin-containing] A IC50 = 2300.0 nM 5.64 Inhibition of MAO-A in rat liver homogenate preincubated for 60 mins 24813882
Amine oxidase [flavin-containing] B IC50 = 3300.0 nM 5.48 Inhibition of MAO-B in rat liver homogenate preincubated for 60 mins 24813882
Amine oxidase [flavin-containing] A IC50 = 3800.0 nM 5.42 Inhibition of MAO-A in rat liver homogenate preincubated for 30 mins 24813882
Amine oxidase [flavin-containing] A IC50 = 6200.0 nM 5.21 Inhibition of MAO-A in rat liver homogenate using [14C]-5HT as substrate preincu... 24813882
Amine oxidase [flavin-containing] A IC50 = 6700.0 nM 5.17 Inhibition of human recombinant MAOA using p-tyramine as substrate preincubated ... 26471320
Amine oxidase [flavin-containing] B IC50 = 8300.0 nM 5.08 Inhibition of MAO-B in rat liver homogenate preincubated for 30 mins 24813882
Amine oxidase [flavin-containing] B IC50 = 10200.0 nM 4.99 Inhibition of MAO-B in rat liver homogenate using [14C]-phenylethylamine as subs... 24813882
Amine oxidase [flavin-containing] B IC50 = 11800.0 nM 4.93 Inhibition of human recombinant MAOB using p-tyramine as substrate preincubated ... 26471320
Amine oxidase [flavin-containing] A IC50 = 29100.0 nM 4.54 Inhibition of MAO-A in rat liver homogenate 24813882
Amine oxidase [flavin-containing] B IC50 = 61700.0 nM 4.21 Inhibition of MAO-B in rat liver homogenate 24813882

Literature References

PubMed DOI Target Context # Activities
24813882 10.1016/j.ejmech.2014.04.078 Amine oxidase [flavin-containing] A 8
24813882 10.1016/j.ejmech.2014.04.078 Amine oxidase [flavin-containing] B 8
24813882 10.1016/j.ejmech.2014.04.078 HepG2 7
24813882 10.1016/j.ejmech.2014.04.078 Acetylcholinesterase 4
24813882 10.1016/j.ejmech.2014.04.078 No relevant target 3
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 2
24813882 10.1016/j.ejmech.2014.04.078 Mus musculus 2
24813882 10.1016/j.ejmech.2014.04.078 Caco-2 1
24813882 10.1016/j.ejmech.2014.04.078 MDCK 1
26471320 10.1016/j.ejmech.2015.10.001 Amine oxidase [flavin-containing] A 1
26471320 10.1016/j.ejmech.2015.10.001 Amine oxidase [flavin-containing] B 1
26471320 10.1016/j.ejmech.2015.10.001 Unchecked 1
26471320 10.1016/j.ejmech.2015.10.001 Acetylcholinesterase 1
26471320 10.1016/j.ejmech.2015.10.001 Cholinesterase 1

Data from ChEMBL 36 via Core Engine