Compound Detail
CHEMBL4752523
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Basic Information
| ChEMBL ID | CHEMBL4752523 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHWDYFGTRWGKRI-JXMROGBWSA-N |
1
Targets
4
Activities
1
Assay Types
10
PK Parameters
6
Publications
0
Known Names
Molecular Properties
389.5
MW (Da)
3.24
ALogP
5
HBA
2
HBD
88.2
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NACHT, LRR and PYD domains-containing protein 3 CHEMBL1741208 | IC50 | 7.62 | 7.535 | 24.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 48937.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 16452.0 | ng.hr.mL-1 | Mus musculus |
| CL | 1.01 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 21792.04 | nM | Mus musculus |
| F | 99.0 | % | Mus musculus |
| MRT | 4.9 | hr | Mus musculus |
| MRT | 3.23 | hr | Mus musculus |
| T1/2 | 2.86 | hr | Mus musculus |
| T1/2 | 2.35 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
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 | = | 24.0 | nM | 7.62 | Inhibition of NLRP3 inflammasome activation in human THP1 cells assessed as inhi... | 32980515 |
| NACHT, LRR and PYD domains-containing protein 3 | IC50 | = | 26.0 | nM | 7.58 | Inhibition of NLRP3 inflammasome activation in human THP1 cells assessed as inhi... | 32980515 |
| NACHT, LRR and PYD domains-containing protein 3 | IC50 | = | 33.0 | nM | 7.48 | Inhibition of NLRP3 (unknown origin) assessed as inhibition of IL-18 production ... | 32980515 |
| NACHT, LRR and PYD domains-containing protein 3 | IC50 | = | 35.0 | nM | 7.46 | Inhibition of NLRP3 in human THP1 cells assessed as inhibition of IL-1beta produ... | 32980515 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32980515 | 10.1016/j.bmcl.2020.127571 | ADMET | 17 |
| 32980515 | 10.1016/j.bmcl.2020.127571 | NACHT, LRR and PYD domains-containing protein 3 | 5 |
| 32980515 | 10.1016/j.bmcl.2020.127571 | Cytochrome P450 2C8 | 1 |
| 32980515 | 10.1016/j.bmcl.2020.127571 | Cytochrome P450 2C9 | 1 |
| 32980515 | 10.1016/j.bmcl.2020.127571 | No relevant target | 1 |
| 32980515 | 10.1016/j.bmcl.2020.127571 | Interferon-inducible protein AIM2 | 1 |
Data from ChEMBL 36 via Core Engine