Compound Detail
CHEMBL3741275
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CN(CCN(C)C(=O)c1cn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12)C(=O)c1coc2ccccc2c1=O
Basic Information
| ChEMBL ID | CHEMBL3741275 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CASABOSNGORYTE-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
588.6
MW (Da)
3.74
ALogP
9
HBA
0
HBD
153.0
PSA (Ų)
0.20
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.29
Kd 2 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tumor necrosis factor CHEMBL1825 | Kd | 5.5 | 5.5 | 3160.0 | 1 |
| Tumor necrosis factor ligand superfamily member 11 CHEMBL2364162 | Kd | 5.34 | 5.34 | 4600.0 | 1 |
| Tumor necrosis factor ligand superfamily member 11 CHEMBL2364162 | IC50 | 5.29 | 5.29 | 5070.0 | 1 |
| Tumor necrosis factor CHEMBL1825 | IC50 | 4.7 | 4.55 | 20000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tumor necrosis factor | Kd | = | 3160.0 | nM | 5.5 | Binding affinity to human GST-tagged TNF extracellular domain expressed in Esche... | - |
| Tumor necrosis factor ligand superfamily member 11 | Kd | = | 4600.0 | nM | 5.34 | Binding affinity to GST-fused human RANKL extracellular domain (Lys159 to Asp317... | 32955874 |
| Tumor necrosis factor ligand superfamily member 11 | IC50 | = | 5070.0 | nM | 5.29 | Inhibition of human RANKL-induced osteoclastogenesis in RANKL cultured mouse bon... | 32955874 |
| Tumor necrosis factor | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of human TNF assessed as reduction in TNF-induced cell death of actin... | - |
| Tumor necrosis factor | IC50 | = | 40000.0 | nM | 4.4 | Binding affinity to recombinant human TNF assessed as inhibition of TNF-TNFR1 in... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C5MD00023H | Tumor necrosis factor | 4 |
| 32955874 | 10.1021/acs.jmedchem.0c01316 | Tumor necrosis factor ligand superfamily member 11 | 4 |
| 32955874 | 10.1021/acs.jmedchem.0c01316 | ADMET | 1 |
| 32955874 | 10.1021/acs.jmedchem.0c01316 | BMMC | 1 |
Data from ChEMBL 36 via Core Engine