Compound Detail
CHEMBL3220549
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CC(C)C[C@H](NCCc1cc(F)c(-n2c(N)c(C(=O)c3ccc(F)cc3F)ccc2=O)c(F)c1)C(=O)OC1CCCC1
Basic Information
| ChEMBL ID | CHEMBL3220549 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQKAXASIHJSCRN-SANMLTNESA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
587.6
MW (Da)
5.24
ALogP
7
HBA
2
HBD
103.4
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase p38 CHEMBL2094115 | IC50 | 9.19 | 8.165 | 0.7 | 2 |
| THP-1 CHEMBL614245 | IC50 | 9.13 | 9.13 | 0.7 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 9.0 | 7.4 | 1.0 | 3 |
| Whole blood CHEMBL2367389 | IC50 | 7.24 | 7.24 | 57.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MAP kinase p38 | IC50 | = | 0.65 | nM | 9.19 | Inhibition of p38 MAP kinase-mediated MAPKAPK2 phosphorylation in human U937 cel... | - |
| THP-1 | IC50 | = | 0.74 | nM | 9.13 | Inhibition of LPS-induced TNFalpha production in human THP1 cells | - |
| Mitogen-activated protein kinase 14 | IC50 | = | 1.0 | nM | 9.0 | Acid Enzyme Assay: The ability of compounds to inhibit p38 MAP a Kinase activity... | - |
| Whole blood | IC50 | = | 57.5 | nM | 7.24 | Inhibition of LPS-induced TNFalpha production in human whole blood | - |
| MAP kinase p38 | IC50 | = | 73.0 | nM | 7.14 | Inhibition of p38 MAP kinase-mediated MAPKAPK2 phosphorylation in human Hut78 ce... | - |
| Mitogen-activated protein kinase 14 | IC50 | = | 231.0 | nM | 6.64 | Ester Enzyme Assay: The ability of compounds to inhibit p38 MAP a Kinase activit... | - |
| Mitogen-activated protein kinase 14 | IC50 | = | 273.0 | nM | 6.56 | Inhibition of p38 MAP kinase alpha (unknown origin) after 1 hr by Z'-lyte assay | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C2MD20158E | MAP kinase p38 | 3 |
| - | 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