Compound Detail
CHEMBL179997
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Basic Information
| ChEMBL ID | CHEMBL179997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRPSCEGMQAZBHM-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
254.3
MW (Da)
1.93
ALogP
5
HBA
3
HBD
109.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 6.82 | 6.82 | 150.0 | 2 |
| A549 CHEMBL392 | IC50 | 5.4 | 5.4 | 4000.0 | 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 | = | 150.0 | nM | 6.82 | Inhibitory activity against recombinant human I-kappa-B-kinase beta | 15225717 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 150.0 | nM | 6.82 | Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophot... | 21708416 |
| A549 | IC50 | = | 4000.0 | nM | 5.4 | TNF-alpha-induced RANTES production in A549 cells using ELISA assay | 15225717 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15225717 | 10.1016/j.bmcl.2004.05.040 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 15225717 | 10.1016/j.bmcl.2004.05.040 | A549 | 1 |
| 21708416 | 10.1016/j.ejmech.2011.05.066 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
Data from ChEMBL 36 via Core Engine