Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5185533

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCN(CCCCCCn1nc(-c2ccccc2O)ccc1=O)Cc1ccccc1N(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5185533
Phase Preclinical
Structure Type MOL
InChI Key WTVFZRPRTQTPHI-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

448.6
MW (Da)
4.76
ALogP
6
HBA
1
HBD
61.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H36N4O2
MW 448.61
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.31

Activity Summary

IC50 2 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 IC50 7.16 6.685 69.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 69.18 nM 7.16 Inhibition of electric eel AChE by Ellman's method 35026532
Acetylcholinesterase IC50 = 610.0 nM 6.21 Inhibition of electric eel AChE by Ellman's method 35026532

Literature References

PubMed DOI Target Context # Activities
35026532 10.1016/j.ejmech.2021.114098 No relevant target 6
35026532 10.1016/j.ejmech.2021.114098 Acetylcholinesterase 2
35026532 10.1016/j.ejmech.2021.114098 Amyloid-beta precursor protein 1
35026532 10.1016/j.ejmech.2021.114098 Unchecked 1

Data from ChEMBL 36 via Core Engine