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Compound Detail

CHEMBL4286834

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C#CCn1ccc2ccc(OC(=O)N(CC)CC)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4286834
Phase Preclinical
Structure Type MOL
InChI Key JRQMMDMQIHYKOY-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

270.3
MW (Da)
3.12
ALogP
3
HBA
0
HBD
34.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18N2O2
MW 270.33
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.22

Activity Summary

IC50 8 meas. best 5.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.74 5.74 1840.0 2
Acetylcholinesterase
CHEMBL4078
 IC50 5.62 5.62 2410.0 2
Cholinesterase
CHEMBL5763
 IC50 5.3 5.3 5010.0 2
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.29 4.29 51640.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 1840.0 nM 5.74 Inhibition of human recombinant MAOB using kynuramine as substrate preincubated ... 30108930
Amine oxidase [flavin-containing] B IC50 = 1840.0 nM 5.74 Inhibition of recombinant human MAO-B using kynuramine as substrate preincubated... 35858523
Acetylcholinesterase IC50 = 2410.0 nM 5.62 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... 30108930
Acetylcholinesterase IC50 = 2410.0 nM 5.62 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... 35858523
Cholinesterase IC50 = 5010.0 nM 5.3 Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate ... 30108930
Cholinesterase IC50 = 5010.0 nM 5.3 Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate p... 35858523
Amine oxidase [flavin-containing] A IC50 = 51640.0 nM 4.29 Inhibition of human recombinant MAOA using kynuramine as substrate preincubated ... 30108930
Amine oxidase [flavin-containing] A IC50 = 51640.0 nM 4.29 Inhibition of recombinant human MAO-A using kynuramine as substrate preincubated... 35858523

Literature References

PubMed DOI Target Context # Activities
30108930 10.1039/C7MD00569E Unchecked 2
30108930 10.1039/C7MD00569E No relevant target 2
30108930 10.1039/C7MD00569E Amine oxidase [flavin-containing] A 1
30108930 10.1039/C7MD00569E Amine oxidase [flavin-containing] B 1
30108930 10.1039/C7MD00569E Acetylcholinesterase 1
30108930 10.1039/C7MD00569E Cholinesterase 1
35858523 10.1016/j.ejmech.2022.114606 Acetylcholinesterase 1
35858523 10.1016/j.ejmech.2022.114606 Cholinesterase 1
35858523 10.1016/j.ejmech.2022.114606 Amine oxidase [flavin-containing] A 1
35858523 10.1016/j.ejmech.2022.114606 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine