Compound Detail
CHEMBL249681
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Basic Information
| ChEMBL ID | CHEMBL249681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLGGTJDUMUNBCT-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
408.5
MW (Da)
2.84
ALogP
7
HBA
3
HBD
83.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.29
EC50 1 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 7.29 | 7.29 | 51.0 | 2 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476 | IC50 | 5.97 | 5.97 | 1080.0 | 1 |
| Jurkat CHEMBL397 | EC50 | 5.72 | 5.72 | 1900.0 | 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 | = | 51.0 | nM | 7.29 | Inhibition of IKK-beta | 17540562 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 51.29 | nM | 7.29 | Inhibition of human IKKbeta using GST-IkappaBalpha as substrate | 23501112 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha | IC50 | = | 1080.0 | nM | 5.97 | Inhibition of IKKalpha | 17540562 |
| Jurkat | EC50 | = | 1900.0 | nM | 5.72 | 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