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Compound Detail

CHEMBL4162563

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Cc1ccc(C(=O)/C=C/c2ccccc2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4162563
Phase Preclinical
Structure Type MOL
InChI Key UYTPHSQRUDNHPA-PKNBQFBNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

236.3
MW (Da)
4.20
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.58
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 C17H16O
MW 236.31
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.39

Activity Summary

EC50 1 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear factor erythroid 2-related factor 2
CHEMBL1075094
 EC50 4.68 4.68 21100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear factor erythroid 2-related factor 2 EC50 = 21100.0 nM 4.68 Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs b... 29223100

Literature References

PubMed DOI Target Context # Activities
29223100 10.1016/j.ejmech.2017.11.048 Nuclear factor erythroid 2-related factor 2 2
29223100 10.1016/j.ejmech.2017.11.048 Luciferin 4-monooxygenase 1

Data from ChEMBL 36 via Core Engine