Compound Detail
CHEMBL4740287
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COc1ccc(C(Oc2ccc(N(CC(=O)O)S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc23)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL4740287 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SNWXNMFUFJGUTF-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
8
PK Parameters
11
Publications
0
Known Names
Molecular Properties
563.6
MW (Da)
5.26
ALogP
6
HBA
2
HBD
130.4
PSA (Ų)
0.27
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.12
Kd 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Kd | 7.62 | 7.53 | 24.0 | 2 |
| Keap1/Nrf2 CHEMBL3038498 | IC50 | 7.12 | 7.11 | 75.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2546.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2649.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 1.57 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 2.69 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.83 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 26790.63 | nM | Rattus norvegicus |
| T1/2 | 10.5 | hr | Rattus norvegicus |
| T1/2 | 1.72 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 | Kd | = | 24.0 | nM | 7.62 | Binding affinity to purified Keap1 Kelch domain (unknown origin) by isothermal t... | 32866756 |
| Kelch-like ECH-associated protein 1 | Kd | = | 36.5 | nM | 7.44 | Binding affinity to biotinylated-Keap1 Kelch domain (unknown origin) by biolayer... | 32866756 |
| Keap1/Nrf2 | IC50 | = | 75.0 | nM | 7.12 | Inhibition of Keap1-Nrf2 (unknown origin) protein-protein interaction | 32866756 |
| Keap1/Nrf2 | IC50 | = | 75.0 | nM | 7.12 | Inhibition of Keap1 kelch domain to Nrf2 (unknown origin) protein-protein intera... | 36263945 |
| Keap1/Nrf2 | IC50 | = | 81.0 | nM | 7.09 | Fluorescence Polarization-Based Protein-Protein Interaction Inhibition: The inst... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32866756 | 10.1016/j.ejmech.2020.112734 | Keap1/Nrf2 | 25 |
| 32866756 | 10.1016/j.ejmech.2020.112734 | ADMET | 11 |
| 32866756 | 10.1016/j.ejmech.2020.112734 | RAW264.7 | 5 |
| 32866756 | 10.1016/j.ejmech.2020.112734 | Kelch-like ECH-associated protein 1 | 4 |
| 32866756 | 10.1016/j.ejmech.2020.112734 | Mus musculus | 4 |
| 32866756 | 10.1016/j.ejmech.2020.112734 | Cytochrome P450 1A2 | 1 |
| 32866756 | 10.1016/j.ejmech.2020.112734 | Cytochrome P450 2C9 | 1 |
| 32866756 | 10.1016/j.ejmech.2020.112734 | Cytochrome P450 2C19 | 1 |
| 32866756 | 10.1016/j.ejmech.2020.112734 | Cytochrome P450 2D6 | 1 |
| 32866756 | 10.1016/j.ejmech.2020.112734 | Cytochrome P450 3A4 | 1 |
| 36263945 | 10.1021/acs.jmedchem.2c00830 | Keap1/Nrf2 | 1 |
Data from ChEMBL 36 via Core Engine