Compound Detail
CHEMBL3948237
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CCOc1ccc(S(=O)(=O)Nc2cc(CC(C)=O)c(NS(=O)(=O)c3ccc(OCC)cc3)c3ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL3948237 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUIVGOOWLHGDPZ-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
582.7
MW (Da)
5.37
ALogP
7
HBA
2
HBD
127.9
PSA (Ų)
0.23
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Keap1-p62 CHEMBL4106129 | IC50 | 5.82 | 5.82 | 1500.0 | 2 |
| Keap1/Nrf2 CHEMBL3038498 | IC50 | 5.21 | 5.21 | 6200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Keap1-p62 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (... | 27839920 |
| Kelch-like ECH-associated protein 1 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of GST/His-tagged human KEAP1 (321 to 609 residues) interaction with ... | 32324396 |
| Keap1-p62 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of KEAP1/p62 (unknown origin) protein-protein interaction | 32193054 |
| Keap1/Nrf2 | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (... | 27839920 |
| Keap1/Nrf2 | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of KEAP1/Nrf2 (unknown origin) protein-protein interaction | 32193054 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27839920 | 10.1016/j.bmcl.2016.10.083 | Keap1-p62 | 1 |
| 27839920 | 10.1016/j.bmcl.2016.10.083 | Keap1/Nrf2 | 1 |
| 27839920 | 10.1016/j.bmcl.2016.10.083 | Unchecked | 1 |
| 32324396 | 10.1021/acs.jmedchem.9b02038 | Kelch-like ECH-associated protein 1 | 1 |
| 32193054 | 10.1016/j.ejmech.2020.112231 | Keap1/Nrf2 | 1 |
| 32193054 | 10.1016/j.ejmech.2020.112231 | Keap1-p62 | 1 |
Data from ChEMBL 36 via Core Engine