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Compound Detail

CHEMBL4875014

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COc1ccc(S(=O)(=O)Nc2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4875014
Phase Preclinical
Structure Type MOL
InChI Key YLLPFXAUFSNAAM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
3.27
ALogP
7
HBA
2
HBD
119.8
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O6S
MW 443.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.63

Activity Summary

Ki 1 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Keap1/Nrf2
CHEMBL3038498
 Ki 5.01 5.01 9700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Keap1/Nrf2 Ki = 9700.0 nM 5.01 Inhibition of interaction between human KEAP1 Kelch domain/FAM-Nrf2 using Cy5-Nr... 33818106

Literature References

PubMed DOI Target Context # Activities
33818106 10.1021/acs.jmedchem.0c02094 Keap1/Nrf2 1

Data from ChEMBL 36 via Core Engine