Compound Detail
CHEMBL5413950
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCNS(=O)(=O)c1ccc2c(c1)CC(N(Cc1cc(Cl)ccc1OCCOC)C(=O)c1cc3ccccc3o1)C2
Basic Information
| ChEMBL ID | CHEMBL5413950 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDHJABNMYOMGPH-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
4
PK Parameters
10
Publications
0
Known Names
Molecular Properties
597.1
MW (Da)
5.61
ALogP
6
HBA
1
HBD
98.1
PSA (Ų)
0.21
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.89
Kd 1 meas. best 6.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NACHT, LRR and PYD domains-containing protein 3 CHEMBL1741208 | Kd | 6.99 | 6.99 | 102.7 | 1 |
| NACHT, LRR and PYD domains-containing protein 3 CHEMBL3779755 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 212.82 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 78.41 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 366.75 | nM | Rattus norvegicus |
| T1/2 | 1.5 | 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 | Kd | = | 102.7 | nM | 6.99 | Binding affinity to human NLRP3 assessed as equilibrium dissociation constant by... | 38029358 |
| NACHT, LRR and PYD domains-containing protein 3 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition o... | 38029358 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38029358 | 10.1021/acs.jmedchem.3c01511 | ADMET | 55 |
| 38029358 | 10.1021/acs.jmedchem.3c01511 | Mus musculus | 17 |
| 38029358 | 10.1021/acs.jmedchem.3c01511 | NACHT, LRR and PYD domains-containing protein 3 | 7 |
| 38029358 | 10.1021/acs.jmedchem.3c01511 | J774.A1 | 2 |
| 38029358 | 10.1021/acs.jmedchem.3c01511 | Unchecked | 2 |
| 38029358 | 10.1021/acs.jmedchem.3c01511 | Nlrp3/Pycard | 2 |
| 38029358 | 10.1021/acs.jmedchem.3c01511 | NLRP3-NEK7 | 2 |
| 38029358 | 10.1021/acs.jmedchem.3c01511 | L02 | 1 |
| 38029358 | 10.1021/acs.jmedchem.3c01511 | NLR family CARD domain-containing protein 4 | 1 |
| 38029358 | 10.1021/acs.jmedchem.3c01511 | Interferon-inducible protein AIM2 | 1 |
Data from ChEMBL 36 via Core Engine