Compound Detail
CHEMBL361233
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Basic Information
| ChEMBL ID | CHEMBL361233 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMBKYSLSHYPLDQ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
400.5
MW (Da)
3.95
ALogP
6
HBA
3
HBD
104.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 8.05 | 8.045 | 9.0 | 2 |
| A549 CHEMBL392 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
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 | = | 9.0 | nM | 8.05 | Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta) | 15225718 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 9.12 | nM | 8.04 | Inhibition of human IKKbeta using GST-IkappaBalpha as substrate | 23501112 |
| A549 | IC50 | = | 300.0 | nM | 6.52 | TNF-alpha-induced RANTES production in A549 cells using ELISA assay | 15225718 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15225718 | 10.1016/j.bmcl.2004.05.041 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 15225718 | 10.1016/j.bmcl.2004.05.041 | A549 | 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