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Compound Detail

CHEMBL243130

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COc1cc2cc(-c3ccc(CN(C)Cc4ccccc4C)cc3)c(=O)oc2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL243130
Phase Preclinical
Structure Type MOL
InChI Key XZUBXCWVPOEDDO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
5.42
ALogP
5
HBA
0
HBD
51.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27NO4
MW 429.52
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.57

Activity Summary

IC50 1 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 6.44 6.44 366.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 366.0 nM 6.44 Inhibition of human recombinant AChE 17655212

Literature References

PubMed DOI Target Context # Activities
17655212 10.1021/jm070100g Acetylcholinesterase 1
17655212 10.1021/jm070100g Cholinesterase 1

Data from ChEMBL 36 via Core Engine