Compound Detail
CHEMBL3617852
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COc1ccc(S(=O)(=O)Nc2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL3617852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVQFDGYHTTZFJR-UHFFFAOYSA-N |
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
556.6
MW (Da)
3.94
ALogP
7
HBA
2
HBD
139.3
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.21
EC50 1 meas. best 7.54
Kd 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Keap1/Nrf2 CHEMBL3038498 | EC50 | 7.54 | 7.54 | 28.6 | 1 |
| Keap1/Nrf2 CHEMBL3038498 | IC50 | 7.21 | 7.21 | 61.0 | 2 |
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Keap1/Nrf2 CHEMBL3038498 | Kd | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Keap1/Nrf2 | EC50 | = | 28.6 | nM | 7.54 | Inhibition of Keap1 (unknown origin) interaction to Nrf2 | 26348784 |
| Keap1/Nrf2 | IC50 | = | 61.0 | nM | 7.21 | Inhibition of Keap1-NRF2 interaction (unknown origin) expressed in Escherichia c... | 26363505 |
| Keap1/Nrf2 | IC50 | = | 61.0 | nM | 7.21 | Inhibition of Keap1-Nrf2 (unknown origin) protein-protein interaction expressed ... | 35549469 |
| Kelch-like ECH-associated protein 1 | IC50 | = | 110.0 | nM | 6.96 | Binding affinity to the Keap1 (321 to 609 residues) (unknown origin) expressed i... | 26363505 |
| Keap1/Nrf2 | Kd | = | 110.0 | nM | 6.96 | Inhibition of Keap1-Nrf2 (unknown origin) protein-protein interaction by SPR ass... | 35549469 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26363505 | 10.1016/j.ejmech.2015.08.049 | Nuclear factor erythroid 2-related factor 2 | 2 |
| 35549469 | 10.1021/acs.jmedchem.2c00457 | Keap1/Nrf2 | 2 |
| 26348784 | 10.1021/acs.jmedchem.5b00602 | Keap1/Nrf2 | 1 |
| 26363505 | 10.1016/j.ejmech.2015.08.049 | Keap1/Nrf2 | 1 |
| 26363505 | 10.1016/j.ejmech.2015.08.049 | Kelch-like ECH-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine