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Compound Detail

CHEMBL5208030

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COc1ccc(S(=O)(=O)/C(Cl)=C/C2CCN(Cc3ccccc3)CC2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5208030
Phase Preclinical
Structure Type MOL
InChI Key YWLKQVQGTHRESO-HYARGMPZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

436.0
MW (Da)
4.47
ALogP
5
HBA
0
HBD
55.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26ClNO4S
MW 435.97
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3198
 IC50 6.47 6.47 340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 340.0 nM 6.47 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