Compound Detail
CHEMBL1098551
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Nc1nnc(-c2cc(F)c(-c3c(=O)ccn4c(-c5ccc(F)cc5F)cccc34)c(F)c2)o1
Basic Information
| ChEMBL ID | CHEMBL1098551 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLTQYMDAHYVXFC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
452.4
MW (Da)
4.82
ALogP
6
HBA
1
HBD
86.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL2336 | IC50 | 8.17 | 8.17 | 6.8 | 1 |
| THP-1 CHEMBL614245 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Blood CHEMBL613416 | IC50 | 5.8 | 5.8 | 1580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 6.8 | nM | 8.17 | Inhibition of mouse p38alpha after 3 hrs by SPA method | 20378346 |
| THP-1 | IC50 | = | 270.0 | nM | 6.57 | Inhibition of LPS-induced TNFalpha production in human THP1 cells after 4 hrs by... | 20378346 |
| Blood | IC50 | = | 1580.0 | nM | 5.8 | Inhibition of LPS-induced TNFalpha production in human whole blood | 20378346 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20378346 | 10.1016/j.bmcl.2010.03.069 | Mitogen-activated protein kinase 14 | 1 |
| 20378346 | 10.1016/j.bmcl.2010.03.069 | THP-1 | 1 |
| 20378346 | 10.1016/j.bmcl.2010.03.069 | Blood | 1 |
| 20378346 | 10.1016/j.bmcl.2010.03.069 | Nuclear receptor subfamily 1 group I member 2 | 1 |
Data from ChEMBL 36 via Core Engine