Compound Detail
CHEMBL231037
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Basic Information
| ChEMBL ID | CHEMBL231037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKFPEKVULJCIRV-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
291.4
MW (Da)
2.65
ALogP
5
HBA
2
HBD
68.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 7.24 | 6.235 | 58.0 | 2 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476 | IC50 | 5.8 | 5.8 | 1600.0 | 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 | = | 58.0 | nM | 7.24 | Inhibition of IKK2 | 17197177 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of IKK1 | 17197177 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of LPS-induced TNFalpha secretion in THP1 cells | 17197177 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17197177 | 10.1016/j.bmcl.2006.12.017 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 2 |
| 17197177 | 10.1016/j.bmcl.2006.12.017 | Inhibitor of nuclear factor kappa-B kinase subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine