Compound Detail
CHEMBL1446570
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CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(F)c(F)c4)c3)sc2c1
Basic Information
| ChEMBL ID | CHEMBL1446570 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCSHVAKSCSASCC-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
4.03
ALogP
7
HBA
2
HBD
122.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.5
EC50 1 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222 | IC50 | 5.5 | 5.5 | 3160.0 | 1 |
| HEK293 CHEMBL614818 | EC50 | 5.26 | 5.26 | 5500.0 | 1 |
| Tumor necrosis factor CHEMBL1825 | IC50 | 4.77 | 4.77 | 16900.0 | 1 |
| Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266 | IC50 | 4.74 | 4.74 | 18400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.63 | 4.63 | 23658.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nucleotide-binding oligomerization domain-containing protein 1 | IC50 | = | 3160.0 | nM | 5.5 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... | - |
| HEK293 | EC50 | = | 5500.0 | nM | 5.26 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| Tumor necrosis factor | IC50 | = | 16900.0 | nM | 4.77 | PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... | - |
| Nucleotide-binding oligomerization domain-containing protein 2 | IC50 | = | 18400.0 | nM | 4.74 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of... | - |
| Unchecked | IC50 | = | 23658.0 | nM | 4.63 | PUBCHEM_BIOASSAY: Anti-Viral Drugs Against Arbovirus Infections, a Confirmatory ... | - |
Data from ChEMBL 36 via Core Engine