Compound Detail
CHEMBL4216836
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[2H]C1([2H])CCc2c1cc1c(c2NC(=O)NS(=O)(=O)c2cc(C(C)(C)O)co2)CCC1([2H])[2H]
Basic Information
| ChEMBL ID | CHEMBL4216836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUUSXLKCTQDPGL-NZLXMSDQSA-N |
| Parent Compound | CHEMBL3183703 |
| Active Moiety | CHEMBL3183703 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
404.5
MW (Da)
2.99
ALogP
5
HBA
3
HBD
108.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NACHT, LRR and PYD domains-containing protein 3 CHEMBL1741208 | IC50 | 8.15 | 8.15 | 7.0 | 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 | = | 7.0 | nM | 8.15 | Inhibition of NLRP3 in human monocyte derived macrophages assessed as reduction ... | 29338910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29338910 | 10.1016/j.bmcl.2017.12.054 | NACHT, LRR and PYD domains-containing protein 3 | 1 |
Data from ChEMBL 36 via Core Engine