Compound Detail
CHEMBL498222
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Basic Information
| ChEMBL ID | CHEMBL498222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWHXNBMNAZBIQQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
519.4
MW (Da)
5.94
ALogP
8
HBA
2
HBD
104.3
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 8 CHEMBL4899 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Monocyte CHEMBL614076 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Blood CHEMBL613416 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 8 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of Tpl2 kinase by ELISA | 19464884 |
| Monocyte | IC50 | = | 50.0 | nM | 7.3 | Inhibition of LPS-induced TNFalpha production in human monocytes | 19464884 |
| Blood | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of LPS-induced TNFalpha production in human whole blood | 19464884 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19464884 | 10.1016/j.bmcl.2009.05.009 | Unchecked | 6 |
| 19464884 | 10.1016/j.bmcl.2009.05.009 | No relevant target | 1 |
| 19464884 | 10.1016/j.bmcl.2009.05.009 | Mitogen-activated protein kinase kinase kinase 8 | 1 |
| 19464884 | 10.1016/j.bmcl.2009.05.009 | Blood | 1 |
| 19464884 | 10.1016/j.bmcl.2009.05.009 | ADMET | 1 |
| 19464884 | 10.1016/j.bmcl.2009.05.009 | Monocyte | 1 |
Data from ChEMBL 36 via Core Engine