Compound Detail
CHEMBL3220550
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
Nc1c(C(=O)c2ccc(F)cc2F)ccc(=O)n1-c1c(F)cc(OCCC[C@H](N)C(=O)OC2CCCC2)cc1F
Basic Information
| ChEMBL ID | CHEMBL3220550 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWCMRHRHTWMOLO-QHCPKHFHSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
561.5
MW (Da)
4.18
ALogP
8
HBA
2
HBD
126.6
PSA (Ų)
0.16
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase p38 CHEMBL2094115 | IC50 | 9.0 | 9.0 | 1.0 | 2 |
| THP-1 CHEMBL614245 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 8.19 | 8.19 | 6.5 | 1 |
| Whole blood CHEMBL2367389 | IC50 | 7.54 | 7.54 | 28.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MAP kinase p38 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of p38 MAP kinase-mediated MAPKAPK2 phosphorylation in human U937 cel... | - |
| MAP kinase p38 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of p38 MAP kinase-mediated MAPKAPK2 phosphorylation in human Hut78 ce... | - |
| THP-1 | IC50 | = | 1.4 | nM | 8.85 | Inhibition of LPS-induced TNFalpha production in human THP1 cells | - |
| Mitogen-activated protein kinase 14 | IC50 | = | 6.5 | nM | 8.19 | Inhibition of p38 MAP kinase alpha (unknown origin) after 1 hr by Z'-lyte assay | - |
| Whole blood | IC50 | = | 28.8 | nM | 7.54 | Inhibition of LPS-induced TNFalpha production in human whole blood | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C2MD20158E | MAP kinase p38 | 2 |
| - | 10.1039/C2MD20158E | Liver carboxylesterase 1 | 2 |
| - | 10.1039/C2MD20158E | HuT78 | 2 |
| - | 10.1039/C2MD20158E | Mitogen-activated protein kinase 14 | 1 |
| - | 10.1039/C2MD20158E | THP-1 | 1 |
| - | 10.1039/C2MD20158E | Whole blood | 1 |
Data from ChEMBL 36 via Core Engine