Compound Detail
CHEMBL403615
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Basic Information
| ChEMBL ID | CHEMBL403615 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RATIFLLEHWHFRY-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
430.5
MW (Da)
4.44
ALogP
7
HBA
3
HBD
91.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 6.4 | 6.4 | 398.1 | 2 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476 | IC50 | 5.72 | 5.72 | 1910.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.42 | 5.42 | 3820.0 | 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 beta | IC50 | = | 400.0 | nM | 6.4 | Inhibition of IKK2 | 18501602 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 398.11 | nM | 6.4 | Inhibition of human IKKbeta using GST-IkappaBalpha as substrate | 23501112 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha | IC50 | = | 1910.0 | nM | 5.72 | Inhibition of IKK1 | 18501602 |
| A549 | IC50 | = | 3820.0 | nM | 5.42 | Inhibition of TNF-alpha-stimulated E-selectin promoter transfected human A549 ce... | 18501602 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18501602 | 10.1016/j.bmcl.2008.04.062 | Unchecked | 2 |
| 18501602 | 10.1016/j.bmcl.2008.04.062 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 18501602 | 10.1016/j.bmcl.2008.04.062 | Inhibitor of nuclear factor kappa-B kinase subunit alpha | 1 |
| 18501602 | 10.1016/j.bmcl.2008.04.062 | A549 | 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