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Compound Detail

CHEMBL5277720

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CCCCC1CCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5277720
Phase Preclinical
Structure Type MOL
InChI Key BVWKAUMFAYUKCN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

457.6
MW (Da)
5.91
ALogP
4
HBA
1
HBD
75.4
PSA (Ų)
0.46
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31N3O3
MW 457.57
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.14

Activity Summary

IC50 1 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Keap1/Nrf2
CHEMBL3038498
 IC50 7.2 7.2 63.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Keap1/Nrf2 IC50 = 63.0 nM 7.2 Inhibition of human Keap1-Nrf2 protein-protein interaction by fluorescence polar... 32668381

Literature References

PubMed DOI Target Context # Activities
32668381 10.1016/j.ejmech.2020.112532 Keap1/Nrf2 1

Data from ChEMBL 36 via Core Engine