Compound Detail
CHEMBL1484482
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O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL1484482 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFOSWWAVLWHXHL-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
560.7
MW (Da)
3.07
ALogP
6
HBA
0
HBD
98.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tumor necrosis factor CHEMBL1825 | IC50 | 5.26 | 5.26 | 5550.0 | 1 |
| Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222 | IC50 | 5.22 | 5.22 | 6080.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 5.18 | 5.115 | 6571.0 | 2 |
| Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266 | IC50 | 5.17 | 5.17 | 6790.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tumor necrosis factor | IC50 | = | 5550.0 | nM | 5.26 | PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... | - |
| Nucleotide-binding oligomerization domain-containing protein 1 | IC50 | = | 6080.0 | nM | 5.22 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... | - |
| HEK293 | IC50 | = | 6571.0 | nM | 5.18 | PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... | - |
| Nucleotide-binding oligomerization domain-containing protein 2 | IC50 | = | 6790.0 | nM | 5.17 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of... | - |
| HEK293 | IC50 | = | 8838.0 | nM | 5.05 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
Data from ChEMBL 36 via Core Engine