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Compound Detail

CHEMBL3127968

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

Basic Information

ChEMBL ID CHEMBL3127968
Phase Preclinical
Structure Type MOL
InChI Key KVRTXVQQTAWRKG-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

431.6
MW (Da)
5.53
ALogP
4
HBA
1
HBD
29.4
PSA (Ų)
0.32
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H37N3O
MW 431.62
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.85

Activity Summary

IC50 8 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 IC50 6.85 6.85 140.0 2
Cholinesterase
CHEMBL5763
 IC50 6.34 6.34 460.0 2
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 6.01 6.01 979.5 2
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 4.82 4.82 15300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 139.96 nM 6.85 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... 24530494
Acetylcholinesterase IC50 = 140.0 nM 6.85 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... 24530494
Cholinesterase IC50 = 460.26 nM 6.34 Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... 24530494
Cholinesterase IC50 = 460.0 nM 6.34 Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... 24530494
Amine oxidase [flavin-containing] A IC50 = 979.49 nM 6.01 Inhibition of human recombinant MAO-A using tyramine as substrate preincubated f... 24530494
Amine oxidase [flavin-containing] A IC50 = 980.0 nM 6.01 Inhibition of human recombinant MAO-A using tyramine as substrate preincubated f... 24530494
Amine oxidase [flavin-containing] B IC50 = 15300.0 nM 4.82 Inhibition of human recombinant MAO-B using tyramine as substrate preincubated f... 24530494
Amine oxidase [flavin-containing] B IC50 = 15310.87 nM 4.82 Inhibition of human recombinant MAO-B using tyramine as substrate preincubated f... 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] B 2
24530494 10.1016/j.ejmech.2013.12.028 Acetylcholinesterase 2
24530494 10.1016/j.ejmech.2013.12.028 Cholinesterase 2
24530494 10.1016/j.ejmech.2013.12.028 Amine oxidase [flavin-containing] A 2

Data from ChEMBL 36 via Core Engine