Compound Detail
CHEMBL450835
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Basic Information
| ChEMBL ID | CHEMBL450835 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMSKRTSNTUEYNV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
7
PK Parameters
6
Publications
0
Known Names
Molecular Properties
386.5
MW (Da)
2.38
ALogP
8
HBA
3
HBD
87.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476 | IC50 | 5.07 | 5.07 | 8600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 228.01 | ng.hr.mL-1 | Rattus norvegicus |
| CL | - | nmol/mg.min | Rattus norvegicus |
| CL | - | nmol/mg.min | Homo sapiens |
| CL | - | nmol/mg.min | Mus musculus |
| CL | 52.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 600.0 | nM | Rattus norvegicus |
| T1/2 | 2.6 | 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 | = | 75.0 | nM | 7.12 | Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein a... | 19267461 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha | IC50 | = | 8600.0 | nM | 5.07 | 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 | ADMET | 1 |
| 19267461 | 10.1021/jm8015816 | PBMC | 1 |
Data from ChEMBL 36 via Core Engine