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Compound Detail

CHEMBL1767183

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COc1cc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)ccc1OCc1ccccc1

Basic Information

ChEMBL ID CHEMBL1767183
Phase Preclinical
Structure Type MOL
InChI Key UGTHJHBENWAGCI-MAEUFBSDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
5.64
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.43
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27NO3
MW 413.52
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.26

Activity Summary

Ki 1 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
Ki 8.39 8.39 4.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 4.1 nM 8.39 Displacement of [125I]IMPY from amyloid beta (1 to 42) aggregate after 2 hrs by ... 21417461

Literature References

PubMed DOI Target Context # Activities
21417461 10.1021/jm101404k Unchecked 1

Data from ChEMBL 36 via Core Engine