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Compound Detail

CHEMBL1669102

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COc1ccc2cc(C(=O)/C=C/c3ccc4[nH]ccc4c3)ccc2c1

Basic Information

ChEMBL ID CHEMBL1669102
Phase Preclinical
Structure Type MOL
InChI Key QSTKYNOOEBWKTK-YCRREMRBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
5.23
ALogP
2
HBA
1
HBD
42.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17NO2
MW 327.38
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.15

Activity Summary

Ki 1 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
Ki 8.35 8.35 4.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 4.46 nM 8.35 Displacement of [125I]IMPY from amyloid beta 1 to 42 after 2 hrs 21216142

Literature References

PubMed DOI Target Context # Activities
21216142 10.1016/j.bmcl.2010.12.045 Unchecked 1

Data from ChEMBL 36 via Core Engine