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Compound Detail

CHEMBL3547159

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CN(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3547159
Phase Preclinical
Structure Type MOL
InChI Key OKFVAOMPCAHXHX-UHFFFAOYSA-N
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
3.19
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.58
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 C20H22N2O2
MW 322.41
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.18

Activity Summary

IC50 5 meas. best 5.58
Ki 2 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.21 6.21 621.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 6.07 6.07 844.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 5.58 5.58 2600.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.38 5.38 4200.0 1
Acetylcholinesterase
CHEMBL3199
 IC50 5.37 5.37 4300.0 1
Butyrylcholinesterase
CHEMBL3403
 IC50 5.08 5.08 8400.0 1
Cholinesterase
CHEMBL5763
 IC50 4.84 4.84 14500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 621.0 nM 6.21 Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 m... 27366902
Sigma non-opioid intracellular receptor 1 Ki = 844.0 nM 6.07 Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain co... 27366902
Acetylcholinesterase IC50 = 2600.0 nM 5.58 Inhibition of electric eel AChE using acetylthiocholine chloride as substrate in... 29033232
Amine oxidase [flavin-containing] B IC50 = 4200.0 nM 5.38 Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI inse... 29033232
Acetylcholinesterase IC50 = 4300.0 nM 5.37 Inhibition of rat cortex homogenate AChE using acetylthiocholine chloride as sub... 29033232
Butyrylcholinesterase IC50 = 8400.0 nM 5.08 Inhibition of rat serum BChE using butyrylthiocholine chloride as substrate incu... 29033232
Cholinesterase IC50 = 14500.0 nM 4.84 Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate i... 29033232

Literature References

PubMed DOI Target Context # Activities
29033232 10.1016/j.bmcl.2017.09.055 Acetylcholinesterase 3
27366902 10.1016/j.ejmech.2016.06.001 Unchecked 2
29033232 10.1016/j.bmcl.2017.09.055 Cholinesterase 2
27366902 10.1016/j.ejmech.2016.06.001 Sigma non-opioid intracellular receptor 1 1
29033232 10.1016/j.bmcl.2017.09.055 Unchecked 1
29033232 10.1016/j.bmcl.2017.09.055 Butyrylcholinesterase 1
29033232 10.1016/j.bmcl.2017.09.055 Acetylcholinesterase and butyrylcholinesterase (AChE and BChE) 1
29033232 10.1016/j.bmcl.2017.09.055 Amine oxidase [flavin-containing] B 1
29033232 10.1016/j.bmcl.2017.09.055 Amine oxidase [flavin-containing] A 1

Data from ChEMBL 36 via Core Engine