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Compound Detail

CHEMBL5287353

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CC(C)=CCCC1(C)C=Cc2c(ccc3cc(-c4cc(O)cc(O)c4CC=C(C)C)oc23)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5287353
Phase Preclinical
Structure Type MOL
InChI Key YHQUYJYCQFUYJC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

444.6
MW (Da)
7.93
ALogP
4
HBA
2
HBD
62.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32O4
MW 444.57
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 2.65

Activity Summary

IC50 2 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 1
CHEMBL4822
 IC50 6.14 6.14 730.0 1
Acetylcholinesterase
CHEMBL220
 IC50 5.34 5.34 4610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 1 IC50 = 730.0 nM 6.14 Inhibition of BACE1 (unknown origin) 33984802
Acetylcholinesterase IC50 = 4610.0 nM 5.34 Inhibition of AChE (unknown origin) 33984802

Literature References

PubMed DOI Target Context # Activities
33984802 10.1016/j.ejmech.2021.113492 Acetylcholinesterase 1
33984802 10.1016/j.ejmech.2021.113492 Beta-secretase 1 1

Data from ChEMBL 36 via Core Engine