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Compound Detail

CHEMBL5205085

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COc1cc2c(cc1OC)S(=O)(=O)C(CC1(F)CCN(Cc3ccc(F)c(Cl)c3)CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5205085
Phase Preclinical
Structure Type MOL
InChI Key ASVYDUMYRZSGRZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

486.0
MW (Da)
4.59
ALogP
5
HBA
0
HBD
55.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26ClF2NO4S
MW 485.98
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.90

Activity Summary

IC50 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3198
 IC50 7.89 7.89 12.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 12.9 nM 7.89 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