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Compound Detail

CHEMBL5593372

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CCc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5593372
Phase Preclinical
Structure Type MOL
InChI Key YCLYWWBNCQGCMD-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

380.5
MW (Da)
4.30
ALogP
3
HBA
2
HBD
75.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N2O3S
MW 380.47
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.69

Activity Summary

IC50 2 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 IC50 7.4 7.37 40.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 40.0 nM 7.4 Inhibition of equine BuChE 38852337
Cholinesterase IC50 = 46.0 nM 7.34 Inhibition of equine BuChE 38852337

Literature References

PubMed DOI Target Context # Activities
38852337 10.1016/j.ejmech.2024.116569 Cholinesterase 2
38852337 10.1016/j.ejmech.2024.116569 Acetylcholinesterase 2
38852337 10.1016/j.ejmech.2024.116569 Unchecked 1

Data from ChEMBL 36 via Core Engine