Compound Detail
CHEMBL4779359
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CN1CCN(Cc2ccc(-c3c[nH]c4ccncc34)c(OCCc3ccc(-c4cccc5ccncc45)cc3)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL4779359 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOBJJEIVOKWSMI-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
553.7
MW (Da)
6.81
ALogP
5
HBA
1
HBD
57.3
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.54
Kd 1 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tumor necrosis factor CHEMBL1825 | Kd | 8.62 | 8.62 | 2.4 | 1 |
| Tumor necrosis factor CHEMBL1825 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Tumor necrosis factor CHEMBL4984 | IC50 | 6.89 | 6.89 | 128.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tumor necrosis factor | Kd | = | 2.4 | nM | 8.62 | Binding affinity to biotinylated human TNFalpha trimer (77 to 233 residues) expr... | 33378180 |
| Tumor necrosis factor | IC50 | = | 29.0 | nM | 7.54 | Inhibition of probe-5 binding to human TNFalpha (77 to 233 residues) at 1 nM by ... | 33378180 |
| Tumor necrosis factor | IC50 | = | 128.0 | nM | 6.89 | Inhibition of TNFalpha in mouse L929 cells exposed to compound incubated for 1 h... | 33378180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33378180 | 10.1021/acs.jmedchem.0c01280 | Tumor necrosis factor | 7 |
Data from ChEMBL 36 via Core Engine