Compound Detail
CHEMBL1899958
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COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1c[nH]c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL1899958 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OACYPOOCIAOSFF-ZVHZXABRSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
4.33
ALogP
7
HBA
3
HBD
138.7
PSA (Ų)
0.20
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.56
EC50 2 meas. best 4.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta Lactamase CHEMBL1293246 | IC50 | 5.56 | 5.56 | 2744.0 | 1 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 5.42 | 5.42 | 3826.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.66 | 4.66 | 21814.0 | 2 |
| CHO CHEMBL613853 | IC50 | 4.5 | 4.5 | 32019.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta Lactamase | IC50 | = | 2744.0 | nM | 5.56 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... | - |
| Toll-like receptor 9 | IC50 | = | 3826.0 | nM | 5.42 | PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... | - |
| Unchecked | EC50 | = | 21814.0 | nM | 4.66 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... | - |
| Unchecked | EC50 | = | 21944.0 | nM | 4.66 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... | - |
| CHO | IC50 | = | 32019.0 | nM | 4.5 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... | - |
Data from ChEMBL 36 via Core Engine