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Compound Detail

CHEMBL4205425

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COc1ccccc1C(=O)N1Cc2cc(NC(=O)c3cccc(Cl)c3)ccc2CC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4205425
Phase Preclinical
Structure Type MOL
InChI Key ZYANMUOGHHKYJT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

434.9
MW (Da)
4.33
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.62
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 C24H19ClN2O4
MW 434.88
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.30

Activity Summary

IC50 1 meas. best 10.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 10.96 10.96 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 0.01095 nM 10.96 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 2
28728106 10.1016/j.ejmech.2017.07.006 Beta-secretase 1 1

Data from ChEMBL 36 via Core Engine