Compound Detail
CHEMBL522014
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Basic Information
| ChEMBL ID | CHEMBL522014 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXXYZROLDGZZKB-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
7
PK Parameters
8
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
3.07
ALogP
10
HBA
2
HBD
110.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 7.8 | 7.8 | 15.8 | 2 |
| PBMC CHEMBL613107 | IC50 | 7.09 | 7.09 | 82.0 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2182.65 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.14 | nmol/mg.min | Rattus norvegicus |
| CL | 0.16 | nmol/mg.min | Homo sapiens |
| CL | 0.23 | nmol/mg.min | Mus musculus |
| CL | 3.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 3900.0 | nM | 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 | = | 16.0 | nM | 7.8 | Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein a... | 19267461 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 15.85 | nM | 7.8 | Inhibition of human IKKbeta using GST-IkappaBalpha as substrate | 23501112 |
| PBMC | IC50 | = | 82.0 | nM | 7.09 | Inhibition of LPS-induced TNFalpha production in human PBMC preincubated for 30 ... | 19267461 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha | IC50 | = | 10000.0 | nM | 5.0 | 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 |
| 19267461 | 10.1021/jm8015816 | Mus musculus | 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