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Compound Detail

CHEMBL187603

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COc1cc2c(cc1OC)SC(C(=O)CC(O)C1CC[N+](C)(Cc3ccccc3)CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL187603
Phase Preclinical
Structure Type MOL
InChI Key RUCMPVRFPBFNLE-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
4.10
ALogP
5
HBA
1
HBD
55.8
PSA (Ų)
0.61
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 C26H34NO4S+
MW 456.63
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.17

Activity Summary

IC50 1 meas. best 6.72
Ki 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 6.72 6.72 190.0 1
Acetylcholinesterase
CHEMBL220
 Ki 6.72 6.72 190.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 190.0 nM 6.72 Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay 15481986
Acetylcholinesterase Ki = 190.55 nM 6.72 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