Compound Detail
CHEMBL1825146
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Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCN(S(C)(=O)=O)CC1
Basic Information
| ChEMBL ID | CHEMBL1825146 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGCLZBSXHNGAIB-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
2.94
ALogP
4
HBA
2
HBD
95.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 9.0 | 8.5667 | 1.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human p38alpha using biotinylated ATF2 substrate by FRET assay | 21813275 |
| Mitogen-activated protein kinase 14 | IC50 | = | 1.0 | nM | 9.0 | Inhibition Assay: Enzymatic activity assay was performed in 96-well microtiter p... | - |
| Mitogen-activated protein kinase 14 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of p38alpha in human whole blood assessed as reduction in TNF-alpha p... | 21813275 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21813275 | 10.1016/j.bmcl.2011.07.033 | ADMET | 4 |
| 21813275 | 10.1016/j.bmcl.2011.07.033 | Mitogen-activated protein kinase 14 | 2 |
| 21813275 | 10.1016/j.bmcl.2011.07.033 | Caco-2 | 2 |
Data from ChEMBL 36 via Core Engine