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Compound Detail

CHEMBL110268

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CCN(CCCCCC1Cc2cc(OC)c(OC)cc2C1=O)Cc1ccccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL110268
Phase Preclinical
Structure Type MOL
InChI Key PNORNHQDZBPDRE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

425.6
MW (Da)
5.15
ALogP
5
HBA
0
HBD
48.0
PSA (Ų)
0.44
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H35NO4
MW 425.57
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.10

Activity Summary

IC50 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3199
 IC50 8.22 8.22 6.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 6.0 nM 8.22 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