Compound Detail
CHEMBL3953535
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CCOc1ccc(S(=O)(=O)Nc2cc(SCC(=O)OC)c(NS(=O)(=O)c3ccc(OCC)cc3)c3ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL3953535 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWHBOQVIDGMNQZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
630.8
MW (Da)
5.50
ALogP
9
HBA
2
HBD
137.1
PSA (Ų)
0.14
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Keap1-p62 CHEMBL4106129 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| Keap1/Nrf2 CHEMBL3038498 | IC50 | 6.14 | 6.14 | 720.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Keap1-p62 | IC50 | = | 370.0 | nM | 6.43 | Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (... | 27839920 |
| Keap1/Nrf2 | IC50 | = | 720.0 | nM | 6.14 | Inhibition of recombinant GST-His-tagged Keap1-DC domain (321 to 609 residues) (... | 27839920 |
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 |
Data from ChEMBL 36 via Core Engine