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Compound Detail

CHEMBL217923

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COc1cc(/C=C/C(O)=C/C(C)=O)cc(I)c1O

Basic Information

ChEMBL ID CHEMBL217923
Phase Preclinical
Structure Type MOL
InChI Key SXWYVEBLGNHGFC-STMOGGTPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

360.1
MW (Da)
3.05
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H13IO4
MW 360.15
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.88

Activity Summary

Ki 1 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amyloid-beta precursor protein
CHEMBL2487
Ki 7.6 7.6 24.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amyloid-beta precursor protein Ki = 24.9 nM 7.6 Displacement of [125I]IMPY from beta amyloid protein 40 17004725

Literature References

PubMed DOI Target Context # Activities
17004725 10.1021/jm0607193 Amyloid-beta precursor protein 1

Data from ChEMBL 36 via Core Engine