Compound Detail
CHEMBL1999014
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O=[N+]([O-])c1ccc(-c2ccc(/C=N/Nc3nc(NCc4ccccc4)nc(N4CCOCC4)n3)o2)cc1
Basic Information
| ChEMBL ID | CHEMBL1999014 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLVWNWPRWFIJHT-WPWMEQJKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
500.5
MW (Da)
3.93
ALogP
11
HBA
2
HBD
143.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta Lactamase CHEMBL1293246 | IC50 | 5.33 | 5.33 | 4695.0 | 1 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 5.13 | 5.13 | 7364.0 | 1 |
| CHO CHEMBL613853 | IC50 | 4.8 | 4.8 | 15944.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta Lactamase | IC50 | = | 4695.0 | nM | 5.33 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... | - |
| Toll-like receptor 9 | IC50 | = | 7364.0 | nM | 5.13 | PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... | - |
| CHO | IC50 | = | 15944.0 | nM | 4.8 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... | - |
Data from ChEMBL 36 via Core Engine