Compound Detail
CHEMBL4060030
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Nc1nccc(N(Cc2ccccc2)c2ccccc2-c2cccc(-c3cnc(N4CCNCC4)nc3)c2)n1
Basic Information
| ChEMBL ID | CHEMBL4060030 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRBABIFCTILEGV-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
4.93
ALogP
8
HBA
2
HBD
96.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tumor necrosis factor CHEMBL1825 | IC50 | 5.96 | 5.94 | 1100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tumor necrosis factor | IC50 | = | 1100.0 | nM | 5.96 | Binding affinity to human TNF-alpha soluble domain assessed as decrease in compl... | 28300404 |
| Tumor necrosis factor | IC50 | = | 1200.0 | nM | 5.92 | Binding affinity to human TNF-alpha soluble domain assessed as decrease in compl... | 28300404 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28300404 | 10.1021/acs.jmedchem.6b01836 | Tumor necrosis factor | 6 |
| 28300404 | 10.1021/acs.jmedchem.6b01836 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine