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Compound Detail

CHEMBL3819548

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O=C(/C=C/c1ccccc1)NCCC1CCN(Cc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3819548
Phase Preclinical
Structure Type MOL
InChI Key IPNCANNCIDZOHY-VAWYXSNFSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

348.5
MW (Da)
4.12
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.76
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 C23H28N2O
MW 348.49
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.74

Activity Summary

IC50 8 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 IC50 6.41 6.41 390.0 2
Acetylcholinesterase
CHEMBL220
 IC50 6.39 6.37 411.0 2
Acetylcholinesterase
CHEMBL4078
 IC50 6.26 6.26 543.0 2
Cholinesterase
CHEMBL1914
 IC50 5.85 5.815 1410.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 390.0 nM 6.41 Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followe... -
Cholinesterase IC50 = 390.0 nM 6.41 Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate in... 30096650
Acetylcholinesterase IC50 = 411.0 nM 6.39 Inhibition of human erythrocytes acetylcholinesterase preincubated for 5 mins fo... -
Acetylcholinesterase IC50 = 450.0 nM 6.35 Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substra... 30096650
Acetylcholinesterase IC50 = 543.0 nM 6.26 Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed... -
Acetylcholinesterase IC50 = 550.0 nM 6.26 Inhibition of electric eel AChE using acetylthiocholine chloride as substrate in... 30096650
Cholinesterase IC50 = 1410.0 nM 5.85 Inhibition of human serum butyrylcholinesterase preincubated for 5 mins followed... -
Cholinesterase IC50 = 1670.0 nM 5.78 Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate inc... 30096650

Literature References

PubMed DOI Target Context # Activities
30096650 10.1016/j.ejmech.2018.08.005 No relevant target 3
- 10.1039/C6MD00053C Acetylcholinesterase 2
- 10.1039/C6MD00053C Cholinesterase 2
- 10.1039/C6MD00053C Unchecked 2
30096650 10.1016/j.ejmech.2018.08.005 Acetylcholinesterase 2
30096650 10.1016/j.ejmech.2018.08.005 Cholinesterase 2
30096650 10.1016/j.ejmech.2018.08.005 PC-12 2
- 10.1039/C6MD00053C ADMET 1
- 10.1039/C6MD00053C No relevant target 1
30096650 10.1016/j.ejmech.2018.08.005 Unchecked 1

Data from ChEMBL 36 via Core Engine