Compound Detail
CHEMBL5422387
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Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
Basic Information
| ChEMBL ID | CHEMBL5422387 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FNQMRVUPQNYGRP-VWLOTQADSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
3.48
ALogP
5
HBA
4
HBD
121.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NACHT, LRR and PYD domains-containing protein 3 CHEMBL1741208 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| NACHT, LRR and PYD domains-containing protein 3 CHEMBL3779755 | IC50 | 8.07 | 8.07 | 8.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 46.2 | hr | Homo sapiens |
| T1/2 | 11.2 | 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 | = | 3.29 | nM | 8.48 | Inhibition of NLRP3 inflammasome activation in LPS-treated human THP-1 cells ass... | 36972104 |
| NACHT, LRR and PYD domains-containing protein 3 | IC50 | = | 8.58 | nM | 8.07 | Inhibition of NLRP3 inflammasome activation in LPS-treated mouse BMDM cells asse... | 36972104 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36972104 | 10.1021/acs.jmedchem.3c00175 | Unchecked | 15 |
| 36972104 | 10.1021/acs.jmedchem.3c00175 | NACHT, LRR and PYD domains-containing protein 3 | 9 |
| 36972104 | 10.1021/acs.jmedchem.3c00175 | B16-F10 | 4 |
| 36972104 | 10.1021/acs.jmedchem.3c00175 | ADMET | 4 |
| 36972104 | 10.1021/acs.jmedchem.3c00175 | Mus musculus | 2 |
| 36972104 | 10.1021/acs.jmedchem.3c00175 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine