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Compound Detail

CHEMBL5182921

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CCN(CCCCCCOc1ccc(-c2cc(N(C)C)ccc2O)nn1)Cc1ccccc1N(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5182921
Phase Preclinical
Structure Type MOL
InChI Key JVTRWMRIHNGCQV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

491.7
MW (Da)
5.44
ALogP
7
HBA
1
HBD
65.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H41N5O2
MW 491.68
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.16

Activity Summary

IC50 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 IC50 5.66 5.66 2180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 2180.0 nM 5.66 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