Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL13522

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN(C)Cc1ccc(CSCc2ccc(CN(C)C)o2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL13522
Phase Preclinical
Structure Type MOL
InChI Key LWBCWJJNBXTGBA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
3.43
ALogP
5
HBA
0
HBD
32.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H24N2O2S
MW 308.45
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.83

Activity Summary

IC50 1 meas. best 4.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 4.36 4.36 44000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 44000.0 nM 4.36 Inhibition of human acetylcholinesterase-I 1552502

Literature References

PubMed DOI Target Context # Activities
1552502 10.1021/jm00084a015 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine