Compound Detail
CHEMBL3601212
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CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(NC(C)=O)cc3)c3ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL3601212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJOFXZVJJGEQCK-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
668.7
MW (Da)
3.32
ALogP
8
HBA
4
HBD
207.6
PSA (Ų)
0.17
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.87
Kd 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Keap1/Nrf2 CHEMBL3038498 | IC50 | 7.87 | 7.85 | 13.4 | 3 |
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | IC50 | 7.84 | 7.84 | 14.4 | 1 |
| Keap1/Nrf2 CHEMBL3038498 | Kd | 7.4 | 7.4 | 39.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Keap1/Nrf2 | IC50 | = | 13.4 | nM | 7.87 | Inhibition of Keap1 Kelch domain/FITC-9mer Nrf2 (unknown origin) interaction aft... | 27660687 |
| Keap1/Nrf2 | IC50 | = | 14.4 | nM | 7.84 | Inhibition of Keap1 Kelch domain-Nrf2 ETGE (unknown origin) protein-protein inte... | 26258437 |
| Kelch-like ECH-associated protein 1 | IC50 | = | 14.4 | nM | 7.84 | Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Ke... | 32902980 |
| Keap1/Nrf2 | IC50 | = | 14.4 | nM | 7.84 | Inhibition of Keap1-Nrf2 (unknown origin) protein-protein interaction expressed ... | 35549469 |
| Keap1/Nrf2 | Kd | = | 39.8 | nM | 7.4 | Inhibition of Keap1-Nrf2 (unknown origin) protein-protein interaction by ITC ass... | 35549469 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26258437 | 10.1021/acs.jmedchem.5b00185 | Keap1/Nrf2 | 16 |
| 26258437 | 10.1021/acs.jmedchem.5b00185 | Mus musculus | 14 |
| 27660687 | 10.1021/acsmedchemlett.5b00407 | Keap1/Nrf2 | 14 |
| 27660687 | 10.1021/acsmedchemlett.5b00407 | No relevant target | 4 |
| 26258437 | 10.1021/acs.jmedchem.5b00185 | No relevant target | 2 |
| 35549469 | 10.1021/acs.jmedchem.2c00457 | Keap1/Nrf2 | 2 |
| 32902980 | 10.1021/acs.jmedchem.0c01116 | Kelch-like ECH-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine