Compound Detail
CHEMBL5567793
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Cc1ccc([C@H](F)C(=O)N[C@H](c2ccc(C)c(OCC3(C#N)CC3)c2)[C@@H](C)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL5567793 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXEWXCGZPAPUTJ-WTNAPCKOSA-N |
1
Targets
1
Activities
1
Assay Types
11
PK Parameters
12
Publications
0
Known Names
Molecular Properties
438.5
MW (Da)
4.57
ALogP
4
HBA
2
HBD
99.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kelch-like ECH-associated protein 1 CHEMBL2069156 | Kd | 9.0 | 9.0 | 1.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2.4 | uM.hr | Rattus norvegicus |
| AUC | 18.0 | uM.hr | Rattus norvegicus |
| CL | 1.667 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 3100.0 | nM | Rattus norvegicus |
| F | 74.0 | % | Rattus norvegicus |
| MRT | 2.1 | hr | Rattus norvegicus |
| MRT | 5.1 | hr | Rattus norvegicus |
| T1/2 | 4.3 | hr | Rattus norvegicus |
| T1/2 | 4.4 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Rattus norvegicus |
| Vd | 0.2 | 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 | = | 1.0 | nM | 9.0 | Binding affinity to biotinylated Keap1 Kelch domain (unknown origin) by SPR meth... | 38408347 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38408347 | 10.1021/acs.jmedchem.3c02171 | ADMET | 30 |
| 38408347 | 10.1021/acs.jmedchem.3c02171 | Keap1/Nrf2 | 2 |
| 38408347 | 10.1021/acs.jmedchem.3c02171 | Kelch-like ECH-associated protein 1 | 1 |
| 38408347 | 10.1021/acs.jmedchem.3c02171 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 38408347 | 10.1021/acs.jmedchem.3c02171 | Cytochrome P450 3A4 | 1 |
| 38408347 | 10.1021/acs.jmedchem.3c02171 | Cytochrome P450 1A2 | 1 |
| 38408347 | 10.1021/acs.jmedchem.3c02171 | Cytochrome P450 2C8 | 1 |
| 38408347 | 10.1021/acs.jmedchem.3c02171 | Cytochrome P450 2C9 | 1 |
| 38408347 | 10.1021/acs.jmedchem.3c02171 | Cytochrome P450 2C19 | 1 |
| 38408347 | 10.1021/acs.jmedchem.3c02171 | Cytochrome P450 2D6 | 1 |
| 38408347 | 10.1021/acs.jmedchem.3c02171 | Kidney | 1 |
| 38408347 | 10.1021/acs.jmedchem.3c02171 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine