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Compound Detail

CHEMBL108434

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Cc1nc2cccc(F)c2c(N)c1CSC1(C(F)(F)F)CCCO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL108434
Phase Preclinical
Structure Type MOL
InChI Key BOGDGZBEROWVBB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
4.57
ALogP
4
HBA
1
HBD
48.1
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16F4N2OS
MW 360.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.77

Activity Summary

IC50 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4780
 IC50 7.75 7.75 18.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 18.0 nM 7.75 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