Compound Detail
CHEMBL4173296
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COc1ccc(S(=O)(=O)N(CC(=O)O)c2nnc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL4173296 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSXFVSYWZDKSFF-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
616.6
MW (Da)
2.21
ALogP
10
HBA
2
HBD
193.6
PSA (Ų)
0.24
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Keap1/Nrf2 CHEMBL3038498 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Keap1/Nrf2 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of Keap1 Kelch domain (unknown origin) /Nrf2 (unknown origin) interac... | 30122040 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30122040 | 10.1021/acs.jmedchem.8b01133 | Keap1/Nrf2 | 3 |
| 30122040 | 10.1021/acs.jmedchem.8b01133 | ADMET | 2 |
| 30122040 | 10.1021/acs.jmedchem.8b01133 | Kelch-like ECH-associated protein 1 | 1 |
| 30122040 | 10.1021/acs.jmedchem.8b01133 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine