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Compound Detail

CHEMBL3236087

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COc1cc(NC(=O)/C=C/c2c(O)cccc2[N+](=O)[O-])cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3236087
Phase Preclinical
Structure Type MOL
InChI Key JOSBKRVWTUAFNL-BQYQJAHWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
2.98
ALogP
7
HBA
2
HBD
120.2
PSA (Ų)
0.43
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 C18H18N2O7
MW 374.35
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.66

Activity Summary

IC50 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 IC50 4.89 4.89 12770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 12770.0 nM 4.89 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