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Compound Detail

CHEMBL248131

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CN(C)c1ccc(/C=C/c2cccc(/C=C/c3ccc(N(C)C)c(O)c3)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL248131
Phase Preclinical
Structure Type MOL
InChI Key PKOODIKDCOLLLN-GFULKKFKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
5.57
ALogP
4
HBA
2
HBD
46.9
PSA (Ų)
0.53
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 C26H28N2O2
MW 400.52
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.05

Activity Summary

IC50 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amyloid-beta precursor protein
CHEMBL2487
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amyloid-beta precursor protein IC50 = 700.0 nM 6.16 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
22831802 10.1016/j.bmc.2012.06.045 Amyloid-beta precursor protein 1
22831802 10.1016/j.bmc.2012.06.045 HT-22 1

Data from ChEMBL 36 via Core Engine