Compound Detail
CHEMBL488823
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Basic Information
| ChEMBL ID | CHEMBL488823 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJTINRHPPGAPLD-DHDCSXOGSA-N |
2
Targets
3
Activities
1
Assay Types
7
PK Parameters
13
Publications
0
Known Names
Molecular Properties
423.4
MW (Da)
4.81
ALogP
4
HBA
1
HBD
57.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NACHT, LRR and PYD domains-containing protein 3 CHEMBL3779755 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| NACHT, LRR and PYD domains-containing protein 3 CHEMBL1741208 | IC50 | 5.62 | 5.445 | 2400.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1928.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 4.7 | mL.min-1.kg-1 | Homo sapiens |
| CL | 20.7 | mL.min-1.kg-1 | Mus musculus |
| F | 27.0 | % | Rattus norvegicus |
| T1/2 | 2.417 | hr | Homo sapiens |
| T1/2 | 2.417 | hr | Mus musculus |
| T1/2 | 1.8 | 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 | = | 1000.0 | nM | 6.0 | Inhibition of NLRP3 inflammasome activation in LPS/nigericin-treated mouse BMDM ... | 33845232 |
| NACHT, LRR and PYD domains-containing protein 3 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of NLRP3 inflammasome (unknown origin) activation in LPS-primed bone ... | 32057583 |
| NACHT, LRR and PYD domains-containing protein 3 | IC50 | = | 5330.0 | nM | 5.27 | Inhibition of NLRP3 inflammasome activation in LPS primed human differentiated T... | 38855903 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32057583 | 10.1016/j.bmcl.2020.127021 | NACHT, LRR and PYD domains-containing protein 3 | 11 |
| 32057583 | 10.1016/j.bmcl.2020.127021 | ADMET | 7 |
| 38855903 | 10.1021/acs.jmedchem.4c00343 | NACHT, LRR and PYD domains-containing protein 3 | 3 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 32057583 | 10.1016/j.bmcl.2020.127021 | Mus musculus | 2 |
| 18691893 | 10.1016/j.bmc.2008.07.044 | Cystic fibrosis transmembrane conductance regulator | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 32057583 | 10.1016/j.bmcl.2020.127021 | Cystic fibrosis transmembrane conductance regulator | 1 |
| 32057583 | 10.1016/j.bmcl.2020.127021 | NLR family CARD domain-containing protein 4 | 1 |
| 32057583 | 10.1016/j.bmcl.2020.127021 | Interferon-inducible protein AIM2 | 1 |
| 33845232 | 10.1016/j.ejmech.2021.113417 | NACHT, LRR and PYD domains-containing protein 3 | 1 |
| 38855903 | 10.1021/acs.jmedchem.4c00343 | Unchecked | 1 |
| 39269610 | 10.1021/acs.jmedchem.4c01445 | NACHT, LRR and PYD domains-containing protein 3 | 1 |
Data from ChEMBL 36 via Core Engine