Compound Detail
CHEMBL1642558
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Basic Information
| ChEMBL ID | CHEMBL1642558 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIYMUIZKQDEJAQ-ZDUSSCGKSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
434.6
MW (Da)
4.65
ALogP
7
HBA
2
HBD
84.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.5 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 2.0 | 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 | = | 34.0 | nM | 7.47 | Inhibition of IKK2 | 21087862 |
| PBMC | IC50 | = | 440.0 | nM | 6.36 | Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN... | 21087862 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21087862 | 10.1016/j.bmcl.2010.10.133 | Rattus norvegicus | 2 |
| 21087862 | 10.1016/j.bmcl.2010.10.133 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 21087862 | 10.1016/j.bmcl.2010.10.133 | PBMC | 1 |
Data from ChEMBL 36 via Core Engine