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Compound Detail

CHEMBL5624445

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CC1=C[C@@H]2[C@@H](C[C@@]2(Br)S(=O)(=O)F)N(C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5624445
Phase Preclinical
Structure Type MOL
InChI Key OLKGEVGQDDMAMQ-ZXFLCMHBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

312.2
MW (Da)
1.18
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 C9H11BrFNO3S
MW 312.16
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness 0.78

Activity Summary

IC50 1 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 IC50 4.97 4.97 10690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 10690.0 nM 4.97 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