Compound Detail
CHEMBL1411639
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Cc1cc(-c2ccc(C)c(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2)on1
Basic Information
| ChEMBL ID | CHEMBL1411639 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVYYNKOFPZEOOM-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
442.5
MW (Da)
3.38
ALogP
7
HBA
0
HBD
109.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.68
EC50 1 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tumor necrosis factor CHEMBL1825 | IC50 | 5.68 | 5.68 | 2110.0 | 1 |
| HEK293 CHEMBL614818 | EC50 | 5.68 | 5.68 | 2090.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 5.63 | 5.375 | 2363.0 | 2 |
| Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222 | IC50 | 5.62 | 5.62 | 2420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEK293 | EC50 | = | 2090.0 | nM | 5.68 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| Tumor necrosis factor | IC50 | = | 2110.0 | nM | 5.68 | PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... | - |
| HEK293 | IC50 | = | 2363.0 | nM | 5.63 | PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... | - |
| Nucleotide-binding oligomerization domain-containing protein 1 | IC50 | = | 2420.0 | nM | 5.62 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... | - |
| HEK293 | IC50 | = | 7603.0 | nM | 5.12 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
Data from ChEMBL 36 via Core Engine