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Compound Detail

CHEMBL5077537

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CC(C)=CCOc1cc(O)c2c(c1)OC(c1ccc(C)cc1C)CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5077537
Phase Preclinical
Structure Type MOL
InChI Key UOVKTLZRFAVJNT-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
5.06
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.78
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24O4
MW 352.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.29

Activity Summary

IC50 3 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 IC50 6.14 6.14 720.0 1
Cholinesterase
CHEMBL5763
 IC50 5.41 5.41 3920.0 1
No relevant target
CHEMBL2362975
 IC50 5.2 5.2 6380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 720.0 nM 6.14 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incu... 34371131
Cholinesterase IC50 = 3920.0 nM 5.41 Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate ... 34371131
No relevant target IC50 = 6380.0 nM 5.2 Antioxidant activity assessed as ABTS radical scavenging activity 34371131

Literature References

PubMed DOI Target Context # Activities
34371131 10.1016/j.bmcl.2021.128306 Acetylcholinesterase 1
34371131 10.1016/j.bmcl.2021.128306 Cholinesterase 1
34371131 10.1016/j.bmcl.2021.128306 Unchecked 1
34371131 10.1016/j.bmcl.2021.128306 No relevant target 1

Data from ChEMBL 36 via Core Engine