Compound Detail
CHEMBL522318
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Basic Information
| ChEMBL ID | CHEMBL522318 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGBQLAOVJSOGBE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
7
PK Parameters
6
Publications
0
Known Names
Molecular Properties
316.4
MW (Da)
3.00
ALogP
7
HBA
1
HBD
58.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 79.11 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.25 | nmol/mg.min | Rattus norvegicus |
| CL | 0.15 | nmol/mg.min | Homo sapiens |
| CL | 0.29 | nmol/mg.min | Mus musculus |
| CL | 83.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 300.0 | 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 | = | 130.0 | nM | 6.89 | Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein a... | 19267461 |
| PBMC | IC50 | = | 450.0 | nM | 6.35 | Inhibition of LPS-induced TNFalpha production in human PBMC preincubated for 30 ... | 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 |
Data from ChEMBL 36 via Core Engine