Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4089264

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCN(CCCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4089264
Phase Preclinical
Structure Type MOL
InChI Key BUFPKICHFJPEEE-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
4.37
ALogP
4
HBA
0
HBD
49.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30N2O3
MW 394.52
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.05

Activity Summary

IC50 7 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3199
 IC50 6.48 6.48 330.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 6.42 6.42 380.0 1
Acetylcholinesterase
CHEMBL220
 IC50 6.23 6.23 590.0 1
Cholinesterase
CHEMBL5763
 IC50 5.14 5.14 7300.0 1
Cholinesterase
CHEMBL1914
 IC50 5.05 5.05 8900.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 4.93 4.93 11700.0 1
Butyrylcholinesterase
CHEMBL3403
 IC50 4.83 4.83 14900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 330.0 nM 6.48 Inhibition of rat cortex homogenate AChE using acetylthiocholine chloride as sub... 29033232
Acetylcholinesterase IC50 = 380.0 nM 6.42 Inhibition of electric eel AChE using acetylthiocholine chloride as substrate in... 29033232
Acetylcholinesterase IC50 = 590.0 nM 6.23 Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substra... 29033232
Cholinesterase IC50 = 7300.0 nM 5.14 Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate i... 29033232
Cholinesterase IC50 = 8900.0 nM 5.05 Inhibition of human serum BChE using butyrylthiocholine chloride as substrate in... 29033232
Amine oxidase [flavin-containing] B IC50 = 11700.0 nM 4.93 Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI inse... 29033232
Butyrylcholinesterase IC50 = 14900.0 nM 4.83 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