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Compound Detail

CHEMBL3127967

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C#CCNCc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3127967
Phase Preclinical
Structure Type MOL
InChI Key CTGSLKYRZVBABZ-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

429.6
MW (Da)
4.97
ALogP
4
HBA
1
HBD
29.4
PSA (Ų)
0.36
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H35N3O
MW 429.61
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.92

Activity Summary

IC50 8 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 8.26 8.26 5.5 2
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.82 6.82 150.0 2
Acetylcholinesterase
CHEMBL4078
 IC50 6.72 6.72 190.0 2
Cholinesterase
CHEMBL5763
 IC50 6.08 6.08 829.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] A IC50 = 5.495 nM 8.26 Inhibition of human recombinant MAO-A using tyramine as substrate preincubated f... 24530494
Amine oxidase [flavin-containing] A IC50 = 5.5 nM 8.26 Inhibition of human recombinant MAO-A using tyramine as substrate preincubated f... 24530494
Amine oxidase [flavin-containing] B IC50 = 149.97 nM 6.82 Inhibition of human recombinant MAO-B using tyramine as substrate preincubated f... 24530494
Amine oxidase [flavin-containing] B IC50 = 150.0 nM 6.82 Inhibition of human recombinant MAO-B using tyramine as substrate preincubated f... 24530494
Acetylcholinesterase IC50 = 190.11 nM 6.72 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... 24530494
Acetylcholinesterase IC50 = 190.0 nM 6.72 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... 24530494
Cholinesterase IC50 = 829.85 nM 6.08 Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... 24530494
Cholinesterase IC50 = 830.0 nM 6.08 Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... 24530494

Literature References

PubMed DOI Target Context # Activities
24530494 10.1016/j.ejmech.2013.12.028 Unchecked 2
24530494 10.1016/j.ejmech.2013.12.028 Amine oxidase [flavin-containing] A 2
24530494 10.1016/j.ejmech.2013.12.028 Amine oxidase [flavin-containing] B 2
24530494 10.1016/j.ejmech.2013.12.028 Acetylcholinesterase 2
24530494 10.1016/j.ejmech.2013.12.028 Cholinesterase 2

Data from ChEMBL 36 via Core Engine