Compound Detail
CHEMBL523978
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COc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL523978 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVJZPCWJLIDBMN-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
524.7
MW (Da)
6.68
ALogP
5
HBA
2
HBD
75.7
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.26
Kd 1 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | Kd | 8.74 | 8.74 | 1.8 | 1 |
| THP-1 CHEMBL614245 | IC50 | 8.26 | 8.26 | 5.5 | 1 |
| Blood CHEMBL613416 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | Kd | = | 1.8 | nM | 8.74 | Binding affinity to p38alpha by exchange curve binding kinetic analysis | 19356929 |
| THP-1 | IC50 | = | 5.5 | nM | 8.26 | Inhibition of LPS-induced TNFalpha production in human THP1 cells | 19356929 |
| Blood | IC50 | = | 140.0 | nM | 6.85 | Inhibition of LPS-induced TNFalpha production in human whole blood | 19356929 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19356929 | 10.1016/j.bmcl.2009.03.104 | Mitogen-activated protein kinase 14 | 2 |
| 19356929 | 10.1016/j.bmcl.2009.03.104 | Blood | 1 |
| 19356929 | 10.1016/j.bmcl.2009.03.104 | THP-1 | 1 |
| 19356929 | 10.1016/j.bmcl.2009.03.104 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine