Compound Detail
CHEMBL494162
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL494162 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNGJERNTBXVHHJ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
7
PK Parameters
7
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
3.20
ALogP
9
HBA
2
HBD
110.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 7.6 | 7.6 | 25.0 | 2 |
| PBMC CHEMBL613107 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 796.99 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.16 | nmol/mg.min | Rattus norvegicus |
| CL | 0.18 | nmol/mg.min | Homo sapiens |
| CL | 0.26 | nmol/mg.min | Mus musculus |
| CL | 8.4 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2300.0 | nM | Rattus norvegicus |
| T1/2 | 0.4 | 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 | = | 25.0 | nM | 7.6 | Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein a... | 19267461 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 25.12 | nM | 7.6 | Inhibition of human IKKbeta using GST-IkappaBalpha as substrate | 23501112 |
| PBMC | IC50 | = | 170.0 | nM | 6.77 | Inhibition of LPS-induced TNFalpha production in human PBMC preincubated for 30 ... | 19267461 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of IKK1-mediated phosphorylation of GST-IkappaBalpha fusion protein a... | 19267461 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19267461 | 10.1021/jm8015816 | Rattus norvegicus | 5 |
| 19267461 | 10.1021/jm8015816 | Liver microsomes | 2 |
| 19267461 | 10.1021/jm8015816 | Inhibitor of nuclear factor kappa-B kinase subunit alpha | 1 |
| 19267461 | 10.1021/jm8015816 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 19267461 | 10.1021/jm8015816 | PBMC | 1 |
| 19267461 | 10.1021/jm8015816 | ADMET | 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