Compound Detail
CHEMBL483165
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Basic Information
| ChEMBL ID | CHEMBL483165 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRDGRMBWTYNOHB-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
2.39
ALogP
5
HBA
2
HBD
109.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476 | IC50 | 7.9 | 7.9 | 12.6 | 2 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 7.7 | 7.7 | 19.9 | 3 |
| A549 CHEMBL392 | IC50 | 7.3 | 7.3 | 50.1 | 1 |
| Blood CHEMBL613416 | IC50 | 6.4 | 6.4 | 398.1 | 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 | = | 12.59 | nM | 7.9 | Inhibition of human recombinant IKK1 | 19349179 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha | IC50 | = | 12.59 | nM | 7.9 | Inhibition of IKK1 in presence of 1 uM ATP | 22801646 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 19.95 | nM | 7.7 | Inhibition of human recombinant IKK2 | 19349179 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 19.95 | nM | 7.7 | Inhibition of IKK2 in presence of 1 uM ATP | 22801646 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 19.95 | nM | 7.7 | Inhibition of human IKKbeta using GST-IkappaBalpha as substrate | 23501112 |
| A549 | IC50 | = | 50.12 | nM | 7.3 | Inhibition of TNF-alpha-induced NF-kappaB receptor activation in human A549 cell... | 19349179 |
| Blood | IC50 | = | 398.11 | nM | 6.4 | Inhibition of LPS-stimulated TNFalpha production in human Whole blood | 22801646 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19349179 | 10.1016/j.bmcl.2009.03.034 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 19349179 | 10.1016/j.bmcl.2009.03.034 | Inhibitor of nuclear factor kappa-B kinase subunit alpha | 1 |
| 19349179 | 10.1016/j.bmcl.2009.03.034 | A549 | 1 |
| 22801646 | 10.1016/j.bmcl.2012.06.065 | Blood | 1 |
| 22801646 | 10.1016/j.bmcl.2012.06.065 | Inhibitor of nuclear factor kappa-B kinase subunit alpha | 1 |
| 22801646 | 10.1016/j.bmcl.2012.06.065 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 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