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Compound Detail

CHEMBL161100

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CS(=O)(=O)c1ccc(C(=O)NC(=S)NCCC2CCN(Cc3ccccc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL161100
Phase Preclinical
Structure Type MOL
InChI Key KBCYQCBUNOYDID-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
3.00
ALogP
5
HBA
2
HBD
78.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29N3O3S2
MW 459.64
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.76

Activity Summary

IC50 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3199
 IC50 8.22 8.22 6.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 6.0 nM 8.22 Inhibition against acetylcholinesterase (AChE) 8126709

Literature References

PubMed DOI Target Context # Activities
8126709 10.1021/jm00031a019 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine