Compound Detail
CHEMBL1393375
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C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL1393375 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOXBCUUANKNBGM-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
542.1
MW (Da)
4.82
ALogP
6
HBA
1
HBD
88.2
PSA (Ų)
0.39
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.98
EC50 1 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266 | IC50 | 4.98 | 4.98 | 10400.0 | 1 |
| HEK293 CHEMBL614818 | EC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Tumor necrosis factor CHEMBL1825 | IC50 | 4.88 | 4.88 | 13200.0 | 1 |
| Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 4.84 | 4.84 | 14396.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nucleotide-binding oligomerization domain-containing protein 2 | IC50 | = | 10400.0 | nM | 4.98 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of... | - |
| HEK293 | EC50 | = | 12000.0 | nM | 4.92 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| Tumor necrosis factor | IC50 | = | 13200.0 | nM | 4.88 | PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... | - |
| Nucleotide-binding oligomerization domain-containing protein 1 | IC50 | = | 14000.0 | nM | 4.85 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... | - |
| HEK293 | IC50 | = | 14396.0 | nM | 4.84 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
Data from ChEMBL 36 via Core Engine