Compound Detail
CHEMBL2164422
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Basic Information
| ChEMBL ID | CHEMBL2164422 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMLJHUDPEAJQOK-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
7
PK Parameters
13
Publications
0
Known Names
Molecular Properties
357.4
MW (Da)
2.38
ALogP
4
HBA
3
HBD
95.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 8.1 | 7.4 | 7.9 | 2 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476 | IC50 | 6.7 | 6.7 | 199.5 | 1 |
| Blood CHEMBL613416 | IC50 | 5.9 | 5.9 | 1258.9 | 1 |
| Blood CHEMBL613615 | IC50 | 5.2 | 5.2 | 6309.6 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 1.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 13.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 49.0 | % | Rattus norvegicus |
| Fu | 0.07 | - | Homo sapiens |
| T1/2 | 0.6 | hr | Rattus norvegicus |
| Vd | 0.6 | L.kg-1 | 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 | = | 7.943 | nM | 8.1 | 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 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 199.53 | nM | 6.7 | Inhibition of IKK2 in human A549 cells assessed as inhibition of TNFalpha-induce... | 22801646 |
| Blood | IC50 | = | 1258.93 | nM | 5.9 | Inhibition of LPS-stimulated TNFalpha production in human Whole blood | 22801646 |
| Blood | IC50 | = | 6309.57 | nM | 5.2 | Inhibition of LPS-stimulated TNFalpha production in rat Whole blood | 22801646 |
| Cytochrome P450 2C9 | IC50 | = | 7000.0 | nM | 5.16 | inhibition of CYP2C9 | 22801646 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22801646 | 10.1016/j.bmcl.2012.06.065 | Rattus norvegicus | 7 |
| 22801646 | 10.1016/j.bmcl.2012.06.065 | Plasma | 3 |
| 22801646 | 10.1016/j.bmcl.2012.06.065 | Blood | 2 |
| 22801646 | 10.1016/j.bmcl.2012.06.065 | Hepatocyte | 2 |
| 22801646 | 10.1016/j.bmcl.2012.06.065 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 2 |
| 22801646 | 10.1016/j.bmcl.2012.06.065 | Unchecked | 1 |
| 22801646 | 10.1016/j.bmcl.2012.06.065 | No relevant target | 1 |
| 22801646 | 10.1016/j.bmcl.2012.06.065 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22801646 | 10.1016/j.bmcl.2012.06.065 | Cytochrome P450 1A2 | 1 |
| 22801646 | 10.1016/j.bmcl.2012.06.065 | Cytochrome P450 2D6 | 1 |
| 22801646 | 10.1016/j.bmcl.2012.06.065 | Cytochrome P450 3A4 | 1 |
| 22801646 | 10.1016/j.bmcl.2012.06.065 | Cytochrome P450 2C9 | 1 |
| 22801646 | 10.1016/j.bmcl.2012.06.065 | Inhibitor of nuclear factor kappa-B kinase subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine