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Compound Detail

CHEMBL5624473

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CN1C(=O)C(F)=C[C@@H]2[C@H]1C[C@H]2S(=O)(=O)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5624473
Phase Preclinical
Structure Type MOL
InChI Key RPTBVGXQVPBFRX-QPPQHZFASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

237.2
MW (Da)
0.37
ALogP
3
HBA
0
HBD
54.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H9F2NO3S
MW 237.23
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness 0.22

Activity Summary

IC50 1 meas. best 4.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 IC50 4.73 4.73 18800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 18800.0 nM 4.73 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... 37224761

Literature References

PubMed DOI Target Context # Activities
37224761 10.1016/j.ejmech.2023.115502 Acetylcholinesterase 1
37224761 10.1016/j.ejmech.2023.115502 Cholinesterase 1

Data from ChEMBL 36 via Core Engine