Compound Detail
CHEMBL4640762
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COc1ccc(S(=O)(=O)N(CCF)c2cnc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL4640762 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LANRJVWDFOMWHL-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
603.6
MW (Da)
3.70
ALogP
8
HBA
1
HBD
143.4
PSA (Ų)
0.26
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Keap1/Nrf2 CHEMBL3038498 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.9667 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Keap1/Nrf2 | IC50 | = | 210.0 | nM | 6.68 | Inhibition of Keap1-Nrf2 Interaction (unknown origin) by fluorescence anisotropy | 31682434 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31682434 | 10.1021/acs.jmedchem.9b01074 | Keap1/Nrf2 | 1 |
| 31682434 | 10.1021/acs.jmedchem.9b01074 | No relevant target | 1 |
| 31682434 | 10.1021/acs.jmedchem.9b01074 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine