Compound Detail
CHEMBL1969108
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Cc1ccc(S(=O)(=O)Oc2nc3nc4ccccc4nc3nc2OS(=O)(=O)c2ccc(C)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL1969108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPZKCOVBWFYTQJ-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
3.73
ALogP
10
HBA
0
HBD
138.3
PSA (Ų)
0.24
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.59
Kd 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 CHEMBL3562164 | Kd | 6.96 | 6.96 | 110.0 | 1 |
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Kd | 6.94 | 6.94 | 114.0 | 1 |
| Keap1/Nrf2 CHEMBL3038498 | IC50 | 6.59 | 6.59 | 258.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 | Kd | = | 110.0 | nM | 6.96 | Binding affinity to CM5 chip immobilized GST-tagged mouse KEAP1 Kelch domain (32... | 37441735 |
| Kelch-like ECH-associated protein 1 | Kd | = | 114.0 | nM | 6.94 | Binding affinity to human KEAP1 by SPR direct binding assay | 32668381 |
| Keap1/Nrf2 | IC50 | = | 258.0 | nM | 6.59 | Inhibition of human Keap1-Nrf2 protein-protein interaction by fluorescence polar... | 32668381 |
| Unchecked | IC50 | = | 260.0 | nM | 6.58 | Inhibition of CM5 chip immobilized GST-tagged mouse KEAP1 Kelch domain (322 to 6... | 37441735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32668381 | 10.1016/j.ejmech.2020.112532 | Kelch-like ECH-associated protein 1 | 1 |
| 32668381 | 10.1016/j.ejmech.2020.112532 | Keap1/Nrf2 | 1 |
| 37441735 | 10.1021/acs.jmedchem.3c00712 | Kelch-like ECH-associated protein 1 | 1 |
| 37441735 | 10.1021/acs.jmedchem.3c00712 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine