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Compound Detail

CHEMBL247929

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COc1cc(/C=C/c2cc(Br)cc(/C=C/c3ccc(N)c(OC)c3)n2)ccc1N

Basic Information

ChEMBL ID CHEMBL247929
Phase Preclinical
Structure Type MOL
InChI Key UAVVCKFNVBLJOK-FCXRPNKRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

452.4
MW (Da)
5.37
ALogP
5
HBA
2
HBD
83.4
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22BrN3O2
MW 452.35
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.14

Activity Summary

IC50 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amyloid-beta precursor protein
CHEMBL2487
IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amyloid-beta precursor protein IC50 = 1100.0 nM 5.96 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