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Compound Detail

CHEMBL5169530

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COc1cc2c(cc1OC)S(=O)(=O)C(CC1CCN(Cc3c(F)cc(F)cc3F)CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5169530
Phase Preclinical
Structure Type MOL
InChI Key DOKGWEFZMOHTKB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

469.5
MW (Da)
4.12
ALogP
5
HBA
0
HBD
55.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26F3NO4S
MW 469.53
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.76

Activity Summary

IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3198
 IC50 6.89 6.89 128.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 128.0 nM 6.89 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