Compound Detail
CHEMBL563554
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Basic Information
| ChEMBL ID | CHEMBL563554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGIXECNIEFMEFX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
391.5
MW (Da)
2.34
ALogP
6
HBA
3
HBD
90.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476 | IC50 | 7.1 | 7.1 | 79.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit alpha | IC50 | = | 79.0 | nM | 7.1 | Inhibition of IKK1-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion p... | 19376699 |
| PBMC | IC50 | = | 2000.0 | nM | 5.7 | Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN... | 19376699 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19376699 | 10.1016/j.bmcl.2009.03.159 | Inhibitor of nuclear factor kappa-B kinase subunit alpha | 1 |
| 19376699 | 10.1016/j.bmcl.2009.03.159 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 19376699 | 10.1016/j.bmcl.2009.03.159 | PBMC | 1 |
Data from ChEMBL 36 via Core Engine