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Compound Detail

CHEMBL4646459

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COc1c(O)c(O)cc(C)c1C/C=C(\C)CC/C=C(\C)CCC=C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4646459
Phase Preclinical
Structure Type MOL
InChI Key FIGCWERMIWBURQ-OUBUNXTGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

358.5
MW (Da)
6.38
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H34O3
MW 358.52
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 1.80

Activity Summary

IC50 1 meas. best 4.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amyloid-beta precursor protein
CHEMBL2487
 IC50 4.53 4.53 29300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amyloid-beta precursor protein IC50 = 29300.0 nM 4.53 Inhibition of human amyloid beta (1 to 40) aggregation after 24 hrs by ThT fluor... 31791817

Literature References

PubMed DOI Target Context # Activities
31791817 10.1016/j.bmcl.2019.126808 Amyloid-beta precursor protein 1

Data from ChEMBL 36 via Core Engine