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Compound Detail

CHEMBL5173396

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CO/C(=C\C1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5173396
Phase Preclinical
Structure Type MOL
InChI Key ZBWDUCHOUAYVBN-HZHRSRAPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

431.6
MW (Da)
3.88
ALogP
6
HBA
0
HBD
65.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29NO5S
MW 431.55
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.65

Activity Summary

IC50 1 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3198
 IC50 5.07 5.07 8437.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 8437.0 nM 5.07 Inhibition of AChE in mouse cerebral cortex using acetylthiocholine iodide as su... 35339839

Literature References

PubMed DOI Target Context # Activities
35339839 10.1016/j.ejmech.2022.114305 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine