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Compound Detail

CHEMBL4205144

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COc1ccccc1C(=O)Nc1ccc2c(c1)CN(C(=O)c1cccc(C)c1)C(=O)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4205144
Phase Preclinical
Structure Type MOL
InChI Key ZSMOZYHRLHHZSY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
3.98
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22N2O4
MW 414.46
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.28

Activity Summary

IC50 1 meas. best 10.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 10.59 10.59 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 0.02592 nM 10.59 Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method 28728106

Literature References

PubMed DOI Target Context # Activities
28728106 10.1016/j.ejmech.2017.07.006 Acetylcholinesterase 1
28728106 10.1016/j.ejmech.2017.07.006 Beta-secretase 1 1

Data from ChEMBL 36 via Core Engine