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Compound Detail

CHEMBL3236088

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C=CCOc1ccccc1/C=C/C(=O)Nc1cc(OC)c(OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3236088
Phase Preclinical
Structure Type MOL
InChI Key NCUHBAKKGQGTOS-ZHACJKMWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
3.93
ALogP
5
HBA
1
HBD
66.0
PSA (Ų)
0.54
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 C21H23NO5
MW 369.42
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.64

Activity Summary

IC50 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 IC50 5.85 5.85 1410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 1410.0 nM 5.85 Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide a... 24675179

Literature References

PubMed DOI Target Context # Activities
24675179 10.1016/j.ejmech.2014.03.015 Acetylcholinesterase 1
24675179 10.1016/j.ejmech.2014.03.015 Cholinesterase 1

Data from ChEMBL 36 via Core Engine