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Compound Detail

CHEMBL394713

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COc1ccc(/C=C/c2cccc(/C=C/c3ccc(OC)c(N(C)C)c3)n2)cc1N(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL394713
Phase Preclinical
Structure Type MOL
InChI Key NQTZJTLUVAMSLL-WFYKWJGLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

429.6
MW (Da)
5.57
ALogP
5
HBA
0
HBD
37.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31N3O2
MW 429.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.39

Activity Summary

IC50 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amyloid-beta precursor protein
CHEMBL2487
 IC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amyloid-beta precursor protein IC50 = 900.0 nM 6.05 Inhibition of amyloid beta 42 fibril formation by thioflavin T assay 17270435

Literature References

PubMed DOI Target Context # Activities
17270435 10.1016/j.bmcl.2006.10.090 Amyloid-beta precursor protein 1

Data from ChEMBL 36 via Core Engine