Compound Detail
CHEMBL2164425
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Basic Information
| ChEMBL ID | CHEMBL2164425 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFXYIBREKSWTFK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
359.4
MW (Da)
2.59
ALogP
4
HBA
3
HBD
95.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476 | IC50 | 6.7 | 6.7 | 199.5 | 1 |
| Blood CHEMBL613416 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 70.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 32.0 | % | Rattus norvegicus |
| T1/2 | 0.6 | hr | Rattus norvegicus |
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 | = | 10.0 | nM | 8.0 | Inhibition of IKK2 in presence of 1 uM ATP | 22801646 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha | IC50 | = | 199.53 | nM | 6.7 | Inhibition of IKK1 in presence of 1 uM ATP | 22801646 |
| Blood | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of LPS-stimulated TNFalpha production in human Whole blood | 22801646 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22801646 | 10.1016/j.bmcl.2012.06.065 | Rattus norvegicus | 3 |
| 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 |
Data from ChEMBL 36 via Core Engine