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Compound Detail

CHEMBL4096963

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CCN(CCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4096963
Phase Preclinical
Structure Type MOL
InChI Key NPQZWFHXMBANFC-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
4.37
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28N2O2
MW 364.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.13

Activity Summary

IC50 7 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 IC50 6.0 6.0 1000.0 1
Acetylcholinesterase
CHEMBL3199
 IC50 5.47 5.47 3400.0 1
Acetylcholinesterase
CHEMBL220
 IC50 5.43 5.43 3700.0 1
Cholinesterase
CHEMBL5763
 IC50 4.96 4.96 11000.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 4.91 4.91 12200.0 1
Cholinesterase
CHEMBL1914
 IC50 4.8 4.8 15800.0 1
Butyrylcholinesterase
CHEMBL3403
 IC50 4.74 4.74 18100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 1000.0 nM 6.0 Inhibition of electric eel AChE using acetylthiocholine chloride as substrate in... 29033232
Acetylcholinesterase IC50 = 3400.0 nM 5.47 Inhibition of rat cortex homogenate AChE using acetylthiocholine chloride as sub... 29033232
Acetylcholinesterase IC50 = 3700.0 nM 5.43 Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substra... 29033232
Cholinesterase IC50 = 11000.0 nM 4.96 Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate i... 29033232
Amine oxidase [flavin-containing] B IC50 = 12200.0 nM 4.91 Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI inse... 29033232
Cholinesterase IC50 = 15800.0 nM 4.8 Inhibition of human serum BChE using butyrylthiocholine chloride as substrate in... 29033232
Butyrylcholinesterase IC50 = 18100.0 nM 4.74 Inhibition of rat serum BChE using butyrylthiocholine chloride as substrate incu... 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