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Compound Detail

CHEMBL3818992

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O=C(/C=C/c1ccc(O)c(O)c1)NCCC1CCN(Cc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3818992
Phase Preclinical
Structure Type MOL
InChI Key UFQJPMAHMNYIOA-VQHVLOKHSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

380.5
MW (Da)
3.53
ALogP
4
HBA
3
HBD
72.8
PSA (Ų)
0.51
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 C23H28N2O3
MW 380.49
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.34

Activity Summary

IC50 9 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 6.16 6.16 690.0 1
Acetylcholinesterase
CHEMBL220
 IC50 5.84 5.8 1450.0 2
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.46 5.46 3500.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 5.29 5.29 5170.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.22 5.22 6000.0 1
No relevant target
CHEMBL2362975
 IC50 4.97 4.97 10700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 690.0 nM 6.16 Inhibition of human serum BuChE using butyrylthiocholine as substrate preincubat... 27267007
Acetylcholinesterase IC50 = 1450.0 nM 5.84 Inhibition of human erythrocytes acetylcholinesterase preincubated for 5 mins fo... -
Acetylcholinesterase IC50 = 1750.0 nM 5.76 Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... 27267007
Amine oxidase [flavin-containing] A IC50 = 3500.0 nM 5.46 Inhibition of human recombinant MAOA using p-tyramine as substrate incubated for... 27267007
Acetylcholinesterase IC50 = 5170.0 nM 5.29 Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed... -
Amine oxidase [flavin-containing] B IC50 = 6000.0 nM 5.22 Inhibition of human recombinant MAOB using p-tyramine as substrate incubated for... 27267007
No relevant target IC50 = 10700.0 nM 4.97 Antioxidant activity assessed as DPPH radical scavenging activity incubated in d... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C6MD00053C Acetylcholinesterase 2
- 10.1039/C6MD00053C Cholinesterase 2
- 10.1039/C6MD00053C Unchecked 2
- 10.1039/C6MD00053C No relevant target 2
- 10.1039/C6MD00053C ADMET 2
27267007 10.1016/j.ejmech.2016.05.055 Unchecked 2
- 10.1039/C6MD00053C NON-PROTEIN TARGET 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

Data from ChEMBL 36 via Core Engine