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Compound Detail

CHEMBL4451866

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O=C(/C=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)OCCc1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4451866
Phase Preclinical
Structure Type MOL
InChI Key YXBKYDUDQYLKRR-FBMGVBCBSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

480.6
MW (Da)
6.35
ALogP
5
HBA
1
HBD
65.0
PSA (Ų)
0.20
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H28O5
MW 480.56
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness 0.11

Activity Summary

Ki 2 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 Ki 5.07 4.995 8550.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase Ki = 8550.0 nM 5.07 Mixed inhibition of electric eel AChE using acetylcholine iodide as substrate pr... 31158743
Acetylcholinesterase Ki = 12100.0 nM 4.92 Mixed inhibition of electric eel AChE using butyrylcholine iodide as substrate p... 31158743

Literature References

PubMed DOI Target Context # Activities
31158743 10.1016/j.ejmech.2019.05.059 Acetylcholinesterase 3
31158743 10.1016/j.ejmech.2019.05.059 Cholinesterase 1

Data from ChEMBL 36 via Core Engine