Compound Detail
CHEMBL230488
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Basic Information
| ChEMBL ID | CHEMBL230488 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJLFMRGTLRIXDT-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
401.9
MW (Da)
3.00
ALogP
4
HBA
3
HBD
129.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476 | IC50 | 6.4 | 6.4 | 398.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.4 | 6.05 | 398.1 | 2 |
| PBMC CHEMBL613107 | IC50 | 6.1 | 6.1 | 794.3 | 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 | = | 100.0 | nM | 7.0 | Inhibition of human recombinant GST-IKKbeta by TR-FRET assay | 17502144 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha | IC50 | = | 398.11 | nM | 6.4 | Inhibition of human recombinant GST-IKKalpha by TR-FRET assay | 17502144 |
| Unchecked | IC50 | = | 398.11 | nM | 6.4 | Inhibition of LPS-stimulated IL1-beta release in PBMC | 17502144 |
| PBMC | IC50 | = | 794.33 | nM | 6.1 | Inhibition of LPS-stimulated TNFalpha release in PBMC | 17502144 |
| Unchecked | IC50 | = | 1995.26 | nM | 5.7 | Inhibition of LPS-stimulated IL6 release in PBMC | 17502144 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17502144 | 10.1016/j.bmcl.2007.04.088 | Unchecked | 3 |
| 17502144 | 10.1016/j.bmcl.2007.04.088 | Inhibitor of nuclear factor kappa-B kinase subunit alpha | 1 |
| 17502144 | 10.1016/j.bmcl.2007.04.088 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 17502144 | 10.1016/j.bmcl.2007.04.088 | Inhibitor of nuclear factor kappa-B kinase subunit epsilon | 1 |
| 17502144 | 10.1016/j.bmcl.2007.04.088 | PBMC | 1 |
Data from ChEMBL 36 via Core Engine