Compound Detail
CHEMBL143373
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COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cn1
Basic Information
| ChEMBL ID | CHEMBL143373 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBWCIXSXYKHZQK-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
544.7
MW (Da)
5.08
ALogP
8
HBA
2
HBD
102.8
PSA (Ų)
0.32
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.38
Kd 1 meas. best 9.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL2336 | Kd | 9.06 | 9.06 | 0.9 | 1 |
| Tumor necrosis factor CHEMBL1825 | EC50 | 7.38 | 6.19 | 42.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | Kd | = | 0.87 | nM | 9.06 | Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calcu... | 14561087 |
| Tumor necrosis factor | EC50 | = | 42.0 | nM | 7.38 | Tested for inhibition of Tumor necrosis factor, alpha in THP cells | 14561087 |
| Tumor necrosis factor | EC50 | = | 10000.0 | nM | 5.0 | Tested for inhibition of Tumor necrosis factor, alpha in human whole blood | 14561087 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14561087 | 10.1021/jm030121k | Tumor necrosis factor | 4 |
| 14561087 | 10.1021/jm030121k | Mitogen-activated protein kinase 14 | 2 |
| 14561087 | 10.1021/jm030121k | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine