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Compound Detail

CHEMBL418807

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CCN(CCCCCCC1Cc2cc(OC)c(OC)cc2C1=O)Cc1ccccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL418807
Phase Preclinical
Structure Type MOL
InChI Key AEFFXIUFESKRQO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

439.6
MW (Da)
5.54
ALogP
5
HBA
0
HBD
48.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H37NO4
MW 439.60
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.10

Activity Summary

IC50 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3199
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 100.0 nM 7.0 Inhibition concentration against rat acetylcholinesterase 7932538

Literature References

PubMed DOI Target Context # Activities
7932538 10.1021/jm00045a020 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine