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Compound Detail

CHEMBL3819231

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COc1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3819231
Phase Preclinical
Structure Type MOL
InChI Key GXZHJSKUOGHRTO-CMDGGOBGSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
3.84
ALogP
5
HBA
2
HBD
71.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N2O4
MW 424.54
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.40

Activity Summary

IC50 8 meas. best 6.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 6.49 6.49 321.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 6.41 6.405 390.0 2
Cholinesterase
CHEMBL5763
 IC50 6.01 6.01 970.0 2
Cholinesterase
CHEMBL1914
 IC50 5.91 5.91 1220.0 1
No relevant target
CHEMBL2362975
 IC50 4.6 4.6 24900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 321.0 nM 6.49 Inhibition of human erythrocytes acetylcholinesterase preincubated for 5 mins fo... -
Acetylcholinesterase IC50 = 390.0 nM 6.41 Inhibition of electric eel AChE preincubated for 5 mins followed by substrate ad... 33662757
Acetylcholinesterase IC50 = 398.0 nM 6.4 Inhibition of electric eel acetylcholinesterase preincubated for 5 mins followed... -
Cholinesterase IC50 = 976.0 nM 6.01 Inhibition of equine serum butyrylcholinesterase preincubated for 5 mins followe... -
Cholinesterase IC50 = 970.0 nM 6.01 Inhibition of equine serum BuChE preincubated for 5 mins followed by substrate a... 33662757
Cholinesterase IC50 = 1220.0 nM 5.91 Inhibition of human serum butyrylcholinesterase preincubated for 5 mins followed... -
No relevant target IC50 = 24900.0 nM 4.6 Antioxidant activity assessed as DPPH radical scavenging activity incubated in d... -
No relevant target IC50 = 24900.0 nM 4.6 Antioxidant activity assessed as DPPH radical scavenging activity incubated for ... 33662757

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C6MD00053C No relevant target 6
- 10.1039/C6MD00053C Acetylcholinesterase 3
- 10.1039/C6MD00053C Cholinesterase 3
- 10.1039/C6MD00053C Unchecked 2
- 10.1039/C6MD00053C ADMET 2
33662757 10.1016/j.ejmech.2021.113278 No relevant target 2
- 10.1039/C6MD00053C NON-PROTEIN TARGET 1
33662757 10.1016/j.ejmech.2021.113278 Acetylcholinesterase 1
33662757 10.1016/j.ejmech.2021.113278 Cholinesterase 1

Data from ChEMBL 36 via Core Engine