Compound Detail
CHEMBL4559751
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Basic Information
| ChEMBL ID | CHEMBL4559751 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFPYRFRNYALLHS-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
5
PK Parameters
10
Publications
0
Known Names
Molecular Properties
545.1
MW (Da)
4.92
ALogP
5
HBA
1
HBD
75.7
PSA (Ų)
0.31
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 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 | 6.305 | 300.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 41.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 133.91 | nM | Rattus norvegicus |
| F | 10.0 | % | Rattus norvegicus |
| T1/2 | 6.6 | hr | Rattus norvegicus |
| Tmax | 12.0 | hr | Rattus norvegicus |
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 in mouse J774A.1 cells assessed as inhibition of LPS and ATP... | 31626545 |
| NACHT, LRR and PYD domains-containing protein 3 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as r... | 35635948 |
| NACHT, LRR and PYD domains-containing protein 3 | IC50 | = | 420.0 | nM | 6.38 | Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition o... | 38029358 |
| NACHT, LRR and PYD domains-containing protein 3 | IC50 | = | 1590.0 | nM | 5.8 | Inhibition of NLRP3 in mouse peritoneal macrophages assessed as inhibition of LP... | 31626545 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31626545 | 10.1021/acs.jmedchem.9b01155 | ADMET | 18 |
| 31626545 | 10.1021/acs.jmedchem.9b01155 | NACHT, LRR and PYD domains-containing protein 3 | 4 |
| 31626545 | 10.1021/acs.jmedchem.9b01155 | Mus musculus | 3 |
| 31626545 | 10.1021/acs.jmedchem.9b01155 | Unchecked | 2 |
| 31626545 | 10.1021/acs.jmedchem.9b01155 | NLR family CARD domain-containing protein 4 | 1 |
| 31626545 | 10.1021/acs.jmedchem.9b01155 | Interferon-inducible protein AIM2 | 1 |
| 35635948 | 10.1016/j.ejmech.2022.114468 | NACHT, LRR and PYD domains-containing protein 3 | 1 |
| 35635948 | 10.1016/j.ejmech.2022.114468 | J774.A1 | 1 |
| 35635948 | 10.1016/j.ejmech.2022.114468 | HEK293 | 1 |
| 38029358 | 10.1021/acs.jmedchem.3c01511 | NACHT, LRR and PYD domains-containing protein 3 | 1 |
Data from ChEMBL 36 via Core Engine