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Compound Detail

CHEMBL3819320

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O=C(/C=C/c1ccc(O)cc1)NCCC1CCN(Cc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3819320
Phase Preclinical
Structure Type MOL
InChI Key UHIDUYIMHIAFLH-DHZHZOJOSA-N
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
3.82
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.73
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 C23H28N2O2
MW 364.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.52

Activity Summary

IC50 13 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 6.11 6.0167 784.0 3
Acetylcholinesterase
CHEMBL4078
 IC50 6.09 6.075 810.0 2
Acetylcholinesterase
CHEMBL220
 IC50 6.0 5.7533 1010.0 3
Cholinesterase
CHEMBL5763
 IC50 5.91 5.905 1240.0 2
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.24 4.24 57500.0 1
No relevant target
CHEMBL2362975
 IC50 4.14 4.14 72100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 784.0 nM 6.11 Inhibition of human serum butyrylcholinesterase preincubated for 5 mins followed... -
Acetylcholinesterase IC50 = 810.0 nM 6.09 Inhibition of electric eel AChE using acetylthiocholine chloride as substrate in... 30096650
Acetylcholinesterase IC50 = 874.0 nM 6.06 Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed... -
Cholinesterase IC50 = 930.0 nM 6.03 Inhibition of human serum BuChE using butyrylthiocholine as substrate preincubat... 27267007
Acetylcholinesterase IC50 = 1010.0 nM 6.0 Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... 27267007
Cholinesterase IC50 = 1240.0 nM 5.91 Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followe... -
Cholinesterase IC50 = 1220.0 nM 5.91 Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate inc... 30096650
Cholinesterase IC50 = 1260.0 nM 5.9 Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate in... 30096650
Acetylcholinesterase IC50 = 2200.0 nM 5.66 Inhibition of human erythrocytes acetylcholinesterase preincubated for 5 mins fo... -
Acetylcholinesterase IC50 = 2510.0 nM 5.6 Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substra... 30096650
Amine oxidase [flavin-containing] A IC50 = 57500.0 nM 4.24 Inhibition of human recombinant MAOA using p-tyramine as substrate incubated for... 27267007
No relevant target IC50 = 72100.0 nM 4.14 Antioxidant activity assessed as DPPH radical scavenging activity measured after... 30096650

Literature References

PubMed DOI Target Context # Activities
30096650 10.1016/j.ejmech.2018.08.005 No relevant target 3
- 10.1039/C6MD00053C Acetylcholinesterase 2
- 10.1039/C6MD00053C Cholinesterase 2
- 10.1039/C6MD00053C Unchecked 2
30096650 10.1016/j.ejmech.2018.08.005 Acetylcholinesterase 2
30096650 10.1016/j.ejmech.2018.08.005 Cholinesterase 2
30096650 10.1016/j.ejmech.2018.08.005 PC-12 2
- 10.1039/C6MD00053C No relevant target 1
- 10.1039/C6MD00053C ADMET 1
27267007 10.1016/j.ejmech.2016.05.055 Cholinesterase 1
27267007 10.1016/j.ejmech.2016.05.055 Acetylcholinesterase 1
27267007 10.1016/j.ejmech.2016.05.055 Amine oxidase [flavin-containing] A 1
27267007 10.1016/j.ejmech.2016.05.055 Amine oxidase [flavin-containing] B 1
27267007 10.1016/j.ejmech.2016.05.055 No relevant target 1
30096650 10.1016/j.ejmech.2018.08.005 Unchecked 1

Data from ChEMBL 36 via Core Engine