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Compound Detail

CHEMBL3416511

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COc1ccc2c(c1)OC/C(=C\c1ccc(OCCCN3CCOCC3)cc1)C2=O.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3416511
Phase Preclinical
Structure Type MOL
InChI Key HDHGSMWJUVQBHU-QTCZRQAZSA-N
Parent Compound CHEMBL3546987
Active Moiety CHEMBL3546987
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
3.46
ALogP
6
HBA
0
HBD
57.2
PSA (Ų)
0.52
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 C24H28ClNO5
MW 445.94
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.61

Activity Summary

IC50 2 meas. best 4.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 IC50 4.86 4.86 13900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 13900.0 nM 4.86 Inhibition of electric eel AChE pre-incubated for 3 mins before acetylthiocholin... 25969170

Literature References

PubMed DOI Target Context # Activities
25969170 10.1016/j.ejmech.2015.04.055 Acetylcholinesterase 1
25969170 10.1016/j.ejmech.2015.04.055 Cholinesterase 1
25969170 10.1016/j.ejmech.2015.04.055 Unchecked 1

Data from ChEMBL 36 via Core Engine