Compound Detail
CHEMBL5429355
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CC(C)c1nn(CC(=O)N[C@@H]2CCCN(C3CCC3)C2)c(=O)c2cc3sc(Cl)cc3n12
Basic Information
| ChEMBL ID | CHEMBL5429355 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWCHQOIWKADGEE-CQSZACIVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
462.0
MW (Da)
3.62
ALogP
7
HBA
1
HBD
71.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NACHT, LRR and PYD domains-containing protein 3 CHEMBL1741208 | IC50 | 9.52 | 9.52 | 0.3 | 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 | = | 0.3 | nM | 9.52 | Inhibition of NLRP3 in LPS/nigericin induced PMA-differentiated human THP-1 cell... | 37879043 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37879043 | 10.1021/acs.jmedchem.3c01370 | NACHT, LRR and PYD domains-containing protein 3 | 2 |
Data from ChEMBL 36 via Core Engine