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Compound Detail

CHEMBL109152

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CC(=O)c1cccc(CSCc2c(C)nc3cccc(F)c3c2N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL109152
Phase Preclinical
Structure Type MOL
InChI Key XNRMFIZTXQOTGR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
4.90
ALogP
4
HBA
1
HBD
56.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19FN2OS
MW 354.45
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.35

Activity Summary

IC50 1 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4780
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 15000.0 nM 4.82 Inhibition of activity against Torpedo Ray acetylcholinesterase. 11563919

Literature References

PubMed DOI Target Context # Activities
11563919 10.1021/jm010826r Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine