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Compound Detail

CHEMBL5624533

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

Basic Information

ChEMBL ID CHEMBL5624533
Phase Preclinical
Structure Type MOL
InChI Key XDMFJTYFGVAFRI-UEYSZJFGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

316.1
MW (Da)
1.09
ALogP
3
HBA
0
HBD
54.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H8BrF2NO3S
MW 316.12
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness 0.27

Activity Summary

IC50 1 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 IC50 4.85 4.85 14020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 14020.0 nM 4.85 Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... 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