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Compound Detail

CHEMBL3236082

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COc1cc(NC(=O)/C=C/c2cccc(OC(C)=O)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3236082
Phase Preclinical
Structure Type MOL
InChI Key CZZTYNDRJIGRSJ-CMDGGOBGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
3.29
ALogP
6
HBA
1
HBD
83.1
PSA (Ų)
0.46
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 C20H21NO6
MW 371.39
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.33

Activity Summary

IC50 1 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 5.9 5.9 1250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 1250.0 nM 5.9 Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubat... 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