Compound Detail
CHEMBL390201
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Basic Information
| ChEMBL ID | CHEMBL390201 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDTKQKJDAXYFCW-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
262.3
MW (Da)
3.39
ALogP
4
HBA
1
HBD
42.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 7.96 | 7.0 | 11.0 | 3 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476 | IC50 | 6.17 | 6.17 | 670.0 | 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 | = | 11.0 | nM | 7.96 | Inhibition of IKK2 | 17197177 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 10.96 | nM | 7.96 | Inhibition of human IKKbeta using GST-IkappaBalpha as substrate | 23501112 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha | IC50 | = | 670.0 | nM | 6.17 | Inhibition of IKK1 | 17197177 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 8300.0 | nM | 5.08 | Inhibition of LPS-induced TNFalpha secretion in THP1 cells | 17197177 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17197177 | 10.1016/j.bmcl.2006.12.017 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 2 |
| 17197177 | 10.1016/j.bmcl.2006.12.017 | Inhibitor of nuclear factor kappa-B kinase subunit alpha | 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