Compound Detail
CHEMBL1299751
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O=C(c1ccc(S(=O)(=O)Cc2ccccc2Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1
Basic Information
| ChEMBL ID | CHEMBL1299751 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASWWIJZCKSFRRK-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
501.0
MW (Da)
3.58
ALogP
7
HBA
0
HBD
113.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.55
EC50 1 meas. best 4.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEK293 CHEMBL614818 | IC50 | 5.55 | 5.26 | 2809.5 | 3 |
| Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222 | IC50 | 5.37 | 5.37 | 4240.0 | 1 |
| Tumor necrosis factor CHEMBL1825 | IC50 | 5.34 | 5.34 | 4530.0 | 1 |
| HEK293 CHEMBL614818 | EC50 | 4.93 | 4.93 | 11800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEK293 | IC50 | = | 2809.5 | nM | 5.55 | PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... | - |
| HEK293 | IC50 | = | 3633.0 | nM | 5.44 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| Nucleotide-binding oligomerization domain-containing protein 1 | IC50 | = | 4240.0 | nM | 5.37 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... | - |
| Tumor necrosis factor | IC50 | = | 4530.0 | nM | 5.34 | PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... | - |
| HEK293 | EC50 | = | 11800.0 | nM | 4.93 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| HEK293 | IC50 | = | 16300.0 | nM | 4.79 | PUBCHEM_BIOASSAY: SAR analysis of compounds that are cytotoxic to HEK293 revised... | - |
Data from ChEMBL 36 via Core Engine