Compound Detail
CHEMBL4739983
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COc1ccc(S(=O)(=O)NC(=O)CN(c2cccc3c2CCN3C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)c2cccc(OC)c2)S(=O)(=O)c2ccc(OC)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4739983 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTDWZQZKKFDOFM-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
8
PK Parameters
12
Publications
0
Known Names
Molecular Properties
879.0
MW (Da)
4.34
ALogP
13
HBA
2
HBD
204.0
PSA (Ų)
0.14
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.66
Kd 2 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Keap1/Nrf2 CHEMBL3038498 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Kd | 7.58 | 7.405 | 26.4 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 47032.5 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 47041.77 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 1.833 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 88919.23 | nM | Rattus norvegicus |
| MRT | 1.1 | hr | Rattus norvegicus |
| T1/2 | 2.517 | hr | Homo sapiens |
| T1/2 | 4.02 | hr | Rattus norvegicus |
| Vd | 0.64 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Ke... | 32902980 |
| Keap1/Nrf2 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of Keap1 kelch domain to Nrf2 (unknown origin) protein-protein intera... | 36263945 |
| Kelch-like ECH-associated protein 1 | Kd | = | 26.4 | nM | 7.58 | Binding affinity to biotinylated human recombinant Keap1 Kelch domain (321 to 60... | 32902980 |
| Kelch-like ECH-associated protein 1 | Kd | = | 58.4 | nM | 7.23 | Binding affinity to human recombinant Keap1 Kelch domain (321 to 609 residues) e... | 32902980 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32902980 | 10.1021/acs.jmedchem.0c01116 | Keap1/Nrf2 | 19 |
| 32902980 | 10.1021/acs.jmedchem.0c01116 | ADMET | 11 |
| 32902980 | 10.1021/acs.jmedchem.0c01116 | Mus musculus | 8 |
| 32902980 | 10.1021/acs.jmedchem.0c01116 | Unchecked | 8 |
| 32902980 | 10.1021/acs.jmedchem.0c01116 | H9c2 | 7 |
| 32902980 | 10.1021/acs.jmedchem.0c01116 | Kelch-like ECH-associated protein 1 | 5 |
| 32902980 | 10.1021/acs.jmedchem.0c01116 | Cytochrome P450 1A2 | 1 |
| 32902980 | 10.1021/acs.jmedchem.0c01116 | Cytochrome P450 2C9 | 1 |
| 32902980 | 10.1021/acs.jmedchem.0c01116 | Cytochrome P450 2C19 | 1 |
| 32902980 | 10.1021/acs.jmedchem.0c01116 | Cytochrome P450 2D6 | 1 |
| 32902980 | 10.1021/acs.jmedchem.0c01116 | Cytochrome P450 3A4 | 1 |
| 36263945 | 10.1021/acs.jmedchem.2c00830 | Keap1/Nrf2 | 1 |
Data from ChEMBL 36 via Core Engine