Compound Detail
CHEMBL4778164
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CC[S+]([O-])Cc1csc(/C=C/S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
Basic Information
| ChEMBL ID | CHEMBL4778164 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYEXOGDFILZQCS-MDZDMXLPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
3.51
ALogP
6
HBA
2
HBD
111.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NACHT, LRR and PYD domains-containing protein 3 CHEMBL1741208 | IC50 | 6.61 | 6.61 | 243.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NACHT, LRR and PYD domains-containing protein 3 | IC50 | = | 243.0 | nM | 6.61 | Inhibition of NLRP3 in human THP1 cells assessed as inhibition of IL-1beta produ... | 32980515 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32980515 | 10.1016/j.bmcl.2020.127571 | NACHT, LRR and PYD domains-containing protein 3 | 1 |
Data from ChEMBL 36 via Core Engine