Compound Detail
CHEMBL440404
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Basic Information
| ChEMBL ID | CHEMBL440404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGJQODFEQXTHJO-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
396.5
MW (Da)
6.29
ALogP
6
HBA
1
HBD
59.9
PSA (Ų)
0.38
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 5.22 | 5.2 | 6025.6 | 2 |
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 | = | 6025.6 | nM | 5.22 | Inhibition of human IKKbeta using GST-IkappaBalpha as substrate | 23501112 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 6600.0 | nM | 5.18 | Inhibition of IKK2 | 18501602 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | Unchecked | 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