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Compound Detail

CHEMBL4867068

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O=C(O)c1cnn(-c2cccc(NS(=O)(=O)c3ccccc3)c2)c1CSc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4867068
Phase Preclinical
Structure Type MOL
InChI Key OVWWEAUHESTEFP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

465.6
MW (Da)
4.66
ALogP
6
HBA
2
HBD
101.3
PSA (Ų)
0.37
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 C23H19N3O4S2
MW 465.56
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.87

Activity Summary

Ki 1 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Keap1/Nrf2
CHEMBL3038498
 Ki 4.82 4.82 15300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Keap1/Nrf2 Ki = 15300.0 nM 4.82 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