Compound Detail
CHEMBL4647321
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Basic Information
| ChEMBL ID | CHEMBL4647321 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOZVZFKPLUXVMT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
394.5
MW (Da)
4.02
ALogP
4
HBA
2
HBD
94.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.18 | 8.18 | 6.6 | 1 |
| NACHT, LRR and PYD domains-containing protein 3 CHEMBL1741208 | IC50 | 8.17 | 8.17 | 6.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4200.0 | ng.hr.mL-1 | Mus musculus |
| F | 56.0 | % | Mus musculus |
| T1/2 | 2.91 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 6.6 | nM | 8.18 | In-Vitro Assay: THP1 (Tamm-Horsfall Protein 1) monocytes were differentiated wit... | - |
| NACHT, LRR and PYD domains-containing protein 3 | IC50 | = | 6.8 | nM | 8.17 | Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells asses... | 32292543 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32292543 | 10.1021/acsmedchemlett.9b00433 | ADMET | 3 |
| 32292543 | 10.1021/acsmedchemlett.9b00433 | NACHT, LRR and PYD domains-containing protein 3 | 2 |
| 32292543 | 10.1021/acsmedchemlett.9b00433 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine