Compound Detail
CHEMBL4798966
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CC1=C2CC[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](CN(C)CCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)[C@@H]2CC1
Basic Information
| ChEMBL ID | CHEMBL4798966 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHCDDLXLSXWXKR-JRSNIIRSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
561.7
MW (Da)
2.27
ALogP
10
HBA
1
HBD
146.1
PSA (Ų)
0.21
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NACHT, LRR and PYD domains-containing protein 3 CHEMBL3779755 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
| NACHT, LRR and PYD domains-containing protein 3 CHEMBL1741208 | IC50 | 5.64 | 5.64 | 2300.0 | 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 | = | 490.0 | nM | 6.31 | Inhibition of NLRP3 inflammasome in mouse J774.A1 cells assessed as reduction in... | 32738997 |
| NACHT, LRR and PYD domains-containing protein 3 | IC50 | = | 2300.0 | nM | 5.64 | 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 | 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