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Compound Detail

CHEMBL13214

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CN(C)Cc1ccc(CSCCNC(=O)NCCSCc2ccc(CN(C)C)o2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL13214
Phase Preclinical
Structure Type MOL
InChI Key LJESWFKKUNDADE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

454.7
MW (Da)
3.46
ALogP
7
HBA
2
HBD
73.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H34N4O3S2
MW 454.66
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.08

Activity Summary

IC50 1 meas. best 4.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 4.32 4.32 48000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 48000.0 nM 4.32 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