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Compound Detail

CHEMBL4069293

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CC(C)N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4069293
Phase Preclinical
Structure Type MOL
InChI Key BCUWRSBWUJESED-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

345.5
MW (Da)
2.76
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.77
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 C20H31N3O2
MW 345.49
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -1.04

Activity Summary

IC50 8 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 IC50 6.0 5.9 1000.0 2
Acetylcholinesterase
CHEMBL3199
 IC50 5.44 5.44 3600.0 1
Unchecked
CHEMBL612545
 IC50 5.43 5.43 3700.0 1
Cholinesterase
CHEMBL5763
 IC50 5.35 5.065 4500.0 2
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.12 5.12 7600.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.84 4.84 14300.0 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 af... 28487125
Acetylcholinesterase IC50 = 1600.0 nM 5.8 Inhibition of electrical eel AChE using acetylthiocholine chloride as substrate ... 36542960
Acetylcholinesterase IC50 = 3600.0 nM 5.44 Inhibition of 5% rat cortex homogenate AChE using acetylthiocholine chloride as ... 28487125
Unchecked IC50 = 3700.0 nM 5.43 Inhibition of rat serum BuChE using butyrylthiocholine chloride as substrate aft... 28487125
Cholinesterase IC50 = 4500.0 nM 5.35 Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate ... 28487125
Amine oxidase [flavin-containing] B IC50 = 7600.0 nM 5.12 Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI inse... 28487125
Amine oxidase [flavin-containing] A IC50 = 14300.0 nM 4.84 Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI inse... 28487125
Cholinesterase IC50 = 16700.0 nM 4.78 Inhibition of equine BChE using acetylthiocholine chloride as substrate preincub... 36542960

Literature References

PubMed DOI Target Context # Activities
28487125 10.1016/j.bmc.2017.03.070 Unchecked 4
28487125 10.1016/j.bmc.2017.03.070 Acetylcholinesterase 2
28487125 10.1016/j.bmc.2017.03.070 Cholinesterase 1
28487125 10.1016/j.bmc.2017.03.070 Amine oxidase [flavin-containing] A 1
28487125 10.1016/j.bmc.2017.03.070 Amine oxidase [flavin-containing] B 1
36542960 10.1016/j.bmc.2022.117132 Acetylcholinesterase 1
36542960 10.1016/j.bmc.2022.117132 Cholinesterase 1

Data from ChEMBL 36 via Core Engine