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Compound Detail

CHEMBL186042

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COc1cc2c(cc1OC)SC(C(=O)CCc1cc[n+](Cc3ccccc3)cc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL186042
Phase Preclinical
Structure Type MOL
InChI Key UBOLSYAFJBJJBX-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

420.6
MW (Da)
4.26
ALogP
4
HBA
0
HBD
39.4
PSA (Ų)
0.51
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 C25H26NO3S+
MW 420.55
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.16

Activity Summary

IC50 1 meas. best 8.34
Ki 1 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 8.34 8.34 4.6 1
Acetylcholinesterase
CHEMBL220
 Ki 8.34 8.34 4.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 4.6 nM 8.34 Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay 15481986
Acetylcholinesterase Ki = 4.571 nM 8.34 Binding affinity towards Acetylcholinesterase 15481986

Literature References

PubMed DOI Target Context # Activities
15481986 10.1021/jm049695v Acetylcholinesterase 2

Data from ChEMBL 36 via Core Engine