Compound Detail
CHEMBL4740148
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C/C1=C\CC[C@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN(C)CCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)[C@@H]2CC1
Basic Information
| ChEMBL ID | CHEMBL4740148 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWPQCNJBCSDUMZ-WWPQYXCNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
547.6
MW (Da)
2.29
ALogP
10
HBA
0
HBD
138.4
PSA (Ų)
0.21
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NACHT, LRR and PYD domains-containing protein 3 CHEMBL3779755 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| NACHT, LRR and PYD domains-containing protein 3 CHEMBL1741208 | IC50 | 6.0 | 6.0 | 1000.0 | 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 | = | 300.0 | nM | 6.52 | Inhibition of NLRP3 inflammasome in mouse J774.A1 cells assessed as reduction in... | 32738997 |
| NACHT, LRR and PYD domains-containing protein 3 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of NLRP3 inflammasome in human primary glial cells assessed as reduct... | 32738997 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32738997 | 10.1016/j.bmcl.2020.127399 | NACHT, LRR and PYD domains-containing protein 3 | 7 |
| 32738997 | 10.1016/j.bmcl.2020.127399 | Unchecked | 2 |
| 32738997 | 10.1016/j.bmcl.2020.127399 | J774.A1 | 1 |
| 32738997 | 10.1016/j.bmcl.2020.127399 | HEK-293T | 1 |
| 32738997 | 10.1016/j.bmcl.2020.127399 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine