Compound Detail
CHEMBL5561577
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CC(C)C[C@@H]1NC(=O)[C@@H](N)CCCCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL5561577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FUCFCQJDVXDRBH-LHAREUDBSA-N |
1
Targets
1
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1030.1
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Kd | 7.29 | 7.29 | 51.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 14321.47 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 14344.57 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 65.0 | mL.min-1.kg-1 | Rattus norvegicus |
| MRT | 0.23 | hr | Rattus norvegicus |
| T1/2 | 0.22 | hr | Rattus norvegicus |
| T1/2 | 24.0 | hr | Homo sapiens |
| Vd | 1.26 | 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 | Kd | = | 51.0 | nM | 7.29 | Binding affinity to Keap1 (unknown origin) assessed as dissociation constant inc... | 38485922 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38485922 | 10.1021/acs.jmedchem.4c00065 | ADMET | 16 |
| 38485922 | 10.1021/acs.jmedchem.4c00065 | Mus musculus | 11 |
| 38485922 | 10.1021/acs.jmedchem.4c00065 | Peritoneal macrophage | 6 |
| 38485922 | 10.1021/acs.jmedchem.4c00065 | Kelch-like ECH-associated protein 1 | 1 |
| 38485922 | 10.1021/acs.jmedchem.4c00065 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine