Compound Detail
CHEMBL561447
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Basic Information
| ChEMBL ID | CHEMBL561447 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTZGCLACEOMUOV-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
1.77
ALogP
6
HBA
4
HBD
107.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 7.6 | 7.6 | 25.1 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 6.32 | 6.32 | 478.0 | 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 | = | 25.0 | nM | 7.6 | Inhibition of IKK1-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion p... | 19376699 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 25.12 | nM | 7.6 | Inhibition of human IKKbeta using GST-IkappaBalpha as substrate | 23501112 |
| PBMC | IC50 | = | 478.0 | nM | 6.32 | 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 |
| 23501112 | 10.1016/j.ejmech.2013.01.045 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
Data from ChEMBL 36 via Core Engine