Compound Detail
CHEMBL250105
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL250105 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDOFIMMBCNWUIK-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
312.4
MW (Da)
2.62
ALogP
6
HBA
3
HBD
84.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.6
EC50 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 8.6 | 7.6 | 2.5 | 2 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476 | IC50 | 5.9 | 5.9 | 1260.0 | 1 |
| Jurkat CHEMBL397 | EC50 | 5.1 | 5.1 | 7960.0 | 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 | = | 2.512 | nM | 8.6 | Inhibition of human IKKbeta using GST-IkappaBalpha as substrate | 23501112 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 250.0 | nM | 6.6 | Inhibition of IKK-beta | 17540562 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha | IC50 | = | 1260.0 | nM | 5.9 | Inhibition of IKKalpha | 17540562 |
| Jurkat | EC50 | = | 7960.0 | nM | 5.1 | Inhibition of LPS-induced TNFalpha production in Jurkat cells | 17540562 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17540562 | 10.1016/j.bmcl.2007.05.031 | Jurkat | 2 |
| 17540562 | 10.1016/j.bmcl.2007.05.031 | Inhibitor of nuclear factor kappa-B kinase subunit alpha | 1 |
| 17540562 | 10.1016/j.bmcl.2007.05.031 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 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