Compound Detail
CHEMBL5423228
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Basic Information
| ChEMBL ID | CHEMBL5423228 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEXSOFPQDXJKCO-GOSISDBHSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
2.82
ALogP
7
HBA
1
HBD
95.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NACHT, LRR and PYD domains-containing protein 3 CHEMBL1741208 | IC50 | 9.24 | 8.565 | 0.6 | 2 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.75 | 6.75 | 180.0 | 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 | = | 0.58 | nM | 9.24 | Inhibition of NLRP3 inflammasome activation in LPS-activated human PBMC cells as... | 37874905 |
| NACHT, LRR and PYD domains-containing protein 3 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of NLRP3 inflammasome activation in human whole blood assessed as inh... | 37874905 |
| Cytochrome P450 1A2 | IC50 | = | 180.0 | nM | 6.75 | Reversible inhibition of CYP1A2 in human liver microsomes in presence of NADPH b... | 37874905 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37874905 | 10.1021/acs.jmedchem.3c01398 | NACHT, LRR and PYD domains-containing protein 3 | 2 |
| 37874905 | 10.1021/acs.jmedchem.3c01398 | ADMET | 1 |
| 37874905 | 10.1021/acs.jmedchem.3c01398 | No relevant target | 1 |
| 37874905 | 10.1021/acs.jmedchem.3c01398 | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine