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Compound Detail

CHEMBL5171343

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CCN(CCCCCCn1nc(-c2cc(OC)ccc2O)ccc1=O)Cc1ccccc1N(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5171343
Phase Preclinical
Structure Type MOL
InChI Key XGCPQLVPLPQULB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
4.77
ALogP
7
HBA
1
HBD
70.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H38N4O3
MW 478.64
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.23

Activity Summary

IC50 1 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 IC50 6.48 6.48 330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 330.0 nM 6.48 Inhibition of electric eel AChE by Ellman's method 35026532

Literature References

PubMed DOI Target Context # Activities
35026532 10.1016/j.ejmech.2021.114098 Amyloid-beta precursor protein 2
35026532 10.1016/j.ejmech.2021.114098 Acetylcholinesterase 1
35026532 10.1016/j.ejmech.2021.114098 Unchecked 1
35026532 10.1016/j.ejmech.2021.114098 No relevant target 1

Data from ChEMBL 36 via Core Engine