Compound Detail
CHEMBL143886
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3C[C@H](C)O[C@@H](C)C3)c3ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL143886 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZZXGCGHBAJFIX-ZEQRLZLVSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
555.7
MW (Da)
6.76
ALogP
6
HBA
2
HBD
80.7
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.8
Kd 1 meas. best 10.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL2336 | Kd | 10.02 | 10.02 | 0.1 | 1 |
| Tumor necrosis factor CHEMBL1825 | EC50 | 7.8 | 6.955 | 16.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | Kd | = | 0.096 | nM | 10.02 | Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calcu... | 14561087 |
| Tumor necrosis factor | EC50 | = | 16.0 | nM | 7.8 | Tested for inhibition of Tumor necrosis factor, alpha in THP cells | 14561087 |
| Tumor necrosis factor | EC50 | = | 770.0 | nM | 6.11 | 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 | 2 |
Data from ChEMBL 36 via Core Engine