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Compound Detail

CHEMBL338492

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CC(=O)Oc1ccc(C)c([N+](C)(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL338492
Phase Preclinical
Structure Type MOL
InChI Key CKKVAQWWMPPXLE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

208.3
MW (Da)
2.12
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H18NO2+
MW 208.28
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 0.22

Activity Summary

IC50 2 meas. best 5.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 5.27 5.27 5333.4 1
Acetylcholinesterase
CHEMBL4078
 IC50 5.27 5.27 5340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 5340.0 nM 5.27 Inhibitory activity against Acetylcholinesterase 8978837
Acetylcholinesterase IC50 = 5333.35 nM 5.27 Inhibition acetylcholinesterase (AChE) enzyme. 9435905

Literature References

PubMed DOI Target Context # Activities
8978837 10.1021/jm950771r Acetylcholinesterase 1
9435905 10.1021/jm970488n Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine