Compound Detail
CHEMBL2088589
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Basic Information
| ChEMBL ID | CHEMBL2088589 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITFVSHNXSJUPPJ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
4.58
ALogP
6
HBA
1
HBD
81.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL2336 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| THP-1 CHEMBL614245 | IC50 | 7.06 | 7.06 | 88.0 | 1 |
| Mitogen-activated protein kinase 11 CHEMBL4335 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Blood CHEMBL613416 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of mouse p38apha assessed as reduction in GST-ATF2 substrate phosphor... | 22901390 |
| THP-1 | IC50 | = | 88.0 | nM | 7.06 | Inhibition of LPS-induced TNFalpha production in human THP1 cells pre-incubated ... | 22901390 |
| Mitogen-activated protein kinase 11 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of mouse p38beta assessed as reduction in GST-ATF2 substrate phosphor... | 22901390 |
| Blood | IC50 | = | 150.0 | nM | 6.82 | Inhibition of LPS-induced TNFalpha production in human whole blood pre-incubated... | 22901390 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22901390 | 10.1016/j.bmcl.2012.07.035 | Mitogen-activated protein kinase 14 | 1 |
| 22901390 | 10.1016/j.bmcl.2012.07.035 | Mitogen-activated protein kinase 11 | 1 |
| 22901390 | 10.1016/j.bmcl.2012.07.035 | Unchecked | 1 |
| 22901390 | 10.1016/j.bmcl.2012.07.035 | THP-1 | 1 |
| 22901390 | 10.1016/j.bmcl.2012.07.035 | Blood | 1 |
Data from ChEMBL 36 via Core Engine