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Compound Detail

CHEMBL4092433

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CN(C)c1ccc(/C=C/c2cc(=O)c(O)c[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4092433
Phase Preclinical
Structure Type MOL
InChI Key VFBBMTCLBQBUGK-ZZXKWVIFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

256.3
MW (Da)
2.32
ALogP
3
HBA
2
HBD
56.3
PSA (Ų)
0.89
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16N2O2
MW 256.30
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.11

Activity Summary

IC50 2 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
No relevant target
CHEMBL2362975
 IC50 5.47 5.47 3410.0 1
Amyloid-beta precursor protein
CHEMBL2487
 IC50 4.53 4.53 29220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
No relevant target IC50 = 3410.0 nM 5.47 Antioxidant activity assessed as ABTS radical scavenging activity incubated for ... 28061347
Amyloid-beta precursor protein IC50 = 29220.0 nM 4.53 Inhibition of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) self-induc... 28061347

Literature References

PubMed DOI Target Context # Activities
28061347 10.1016/j.ejmech.2016.12.045 No relevant target 2
28061347 10.1016/j.ejmech.2016.12.045 Amyloid-beta precursor protein 2

Data from ChEMBL 36 via Core Engine