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Compound Detail

CHEMBL4066908

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CCN(CCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4066908
Phase Preclinical
Structure Type MOL
InChI Key SFMBSJPYTWPKHS-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
3.20
ALogP
4
HBA
0
HBD
49.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N2O3
MW 352.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.21

Activity Summary

IC50 7 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3199
 IC50 6.4 6.4 400.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 6.05 6.05 900.0 1
Acetylcholinesterase
CHEMBL220
 IC50 5.35 5.35 4500.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.33 5.33 4700.0 1
Butyrylcholinesterase
CHEMBL3403
 IC50 5.03 5.03 9400.0 1
Cholinesterase
CHEMBL5763
 IC50 4.95 4.95 11300.0 1
Cholinesterase
CHEMBL1914
 IC50 4.84 4.84 14600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 400.0 nM 6.4 Inhibition of rat cortex homogenate AChE using acetylthiocholine chloride as sub... 29033232
Acetylcholinesterase IC50 = 900.0 nM 6.05 Inhibition of electric eel AChE using acetylthiocholine chloride as substrate in... 29033232
Acetylcholinesterase IC50 = 4500.0 nM 5.35 Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substra... 29033232
Amine oxidase [flavin-containing] B IC50 = 4700.0 nM 5.33 Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI inse... 29033232
Butyrylcholinesterase IC50 = 9400.0 nM 5.03 Inhibition of rat serum BChE using butyrylthiocholine chloride as substrate incu... 29033232
Cholinesterase IC50 = 11300.0 nM 4.95 Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate i... 29033232
Cholinesterase IC50 = 14600.0 nM 4.84 Inhibition of human serum BChE using butyrylthiocholine chloride as substrate in... 29033232

Literature References

PubMed DOI Target Context # Activities
29033232 10.1016/j.bmcl.2017.09.055 Acetylcholinesterase 3
29033232 10.1016/j.bmcl.2017.09.055 Cholinesterase 2
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 Cholinesterases; ACHE & 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