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Compound Detail

CHEMBL4091683

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

Basic Information

ChEMBL ID CHEMBL4091683
Phase Preclinical
Structure Type MOL
InChI Key VKGYDOYSYVLFIR-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
3.58
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.55
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 C21H24N2O2
MW 336.44
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.27

Activity Summary

IC50 7 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 IC50 6.37 6.37 430.0 1
Acetylcholinesterase
CHEMBL3199
 IC50 6.22 6.22 600.0 1
Acetylcholinesterase
CHEMBL220
 IC50 6.17 6.17 680.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.16 5.16 6900.0 1
Cholinesterase
CHEMBL5763
 IC50 5.01 5.01 9800.0 1
Butyrylcholinesterase
CHEMBL3403
 IC50 4.88 4.88 13300.0 1
Cholinesterase
CHEMBL1914
 IC50 4.82 4.82 15300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 430.0 nM 6.37 Inhibition of electric eel AChE using acetylthiocholine chloride as substrate in... 29033232
Acetylcholinesterase IC50 = 600.0 nM 6.22 Inhibition of rat cortex homogenate AChE using acetylthiocholine chloride as sub... 29033232
Acetylcholinesterase IC50 = 680.0 nM 6.17 Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substra... 29033232
Amine oxidase [flavin-containing] B IC50 = 6900.0 nM 5.16 Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI inse... 29033232
Cholinesterase IC50 = 9800.0 nM 5.01 Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate i... 29033232
Butyrylcholinesterase IC50 = 13300.0 nM 4.88 Inhibition of rat serum BChE using butyrylthiocholine chloride as substrate incu... 29033232
Cholinesterase IC50 = 15300.0 nM 4.82 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