Compound Detail
CHEMBL5408914
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Basic Information
| ChEMBL ID | CHEMBL5408914 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKOVIEXTMBUPBB-BQYQJAHWSA-N |
3
Targets
3
Activities
2
Assay Types
10
PK Parameters
11
Publications
0
Known Names
Molecular Properties
280.3
MW (Da)
0.19
ALogP
7
HBA
0
HBD
86.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.72
EC50 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| THP-1 CHEMBL614245 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| Nuclear factor erythroid 2-related factor 2 CHEMBL1075094 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
| NCI-H1299 CHEMBL612255 | IC50 | 5.63 | 5.63 | 2320.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5780.0 | ng.hr.mL-1 | Mus musculus |
| CL | 17.4 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 8918.7 | nM | Mus musculus |
| Cmax | 2804.04 | nM | Mus musculus |
| Cmax | 1516.18 | nM | Mus musculus |
| F | 60.0 | % | Mus musculus |
| T1/2 | 0.155 | hr | - |
| T1/2 | 0.4 | hr | Mus musculus |
| T1/2 | 0.1667 | hr | Homo sapiens |
| T1/2 | 0.08333 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| THP-1 | IC50 | = | 190.0 | nM | 6.72 | Inhibition of LPS-induced IL-23 production in IFN-gamma primed human THP-1 cells... | 38116420 |
| Nuclear factor erythroid 2-related factor 2 | EC50 | = | 300.0 | nM | 6.52 | Activation of Nrf2 in human PathHunter U2OS Keap1-Nrf2 cells assessed as Nrf2 nu... | 38116420 |
| NCI-H1299 | IC50 | = | 2320.0 | nM | 5.63 | Cytotoxicity against human NCI-H1299 cells assessed as reduction in cell growth | 38116420 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38116420 | 10.1021/acsmedchemlett.3c00336 | ADMET | 12 |
| 38116420 | 10.1021/acsmedchemlett.3c00336 | Nuclear factor erythroid 2-related factor 2 | 5 |
| 38116420 | 10.1021/acsmedchemlett.3c00336 | Mus musculus | 2 |
| 38116420 | 10.1021/acsmedchemlett.3c00336 | THP-1 | 1 |
| 38116420 | 10.1021/acsmedchemlett.3c00336 | Hydroxycarboxylic acid receptor 2 | 1 |
| 38116420 | 10.1021/acsmedchemlett.3c00336 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 38116420 | 10.1021/acsmedchemlett.3c00336 | Adenosine receptor A3 | 1 |
| 38116420 | 10.1021/acsmedchemlett.3c00336 | 5-hydroxytryptamine receptor 2B | 1 |
| 38116420 | 10.1021/acsmedchemlett.3c00336 | A549 | 1 |
| 38116420 | 10.1021/acsmedchemlett.3c00336 | NCI-H1299 | 1 |
| 38116420 | 10.1021/acsmedchemlett.3c00336 | Kelch-like ECH-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine