Compound Detail
CHEMBL335949
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CC(=O)c1cc2cc(-c3ccc(Nc4nccc(-c5ccc(S(=O)(=O)N6CCNCC6)cc5)n4)cc3)ccc2o1
Basic Information
| ChEMBL ID | CHEMBL335949 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOCHNXMPMJUKLA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
553.6
MW (Da)
5.10
ALogP
8
HBA
2
HBD
117.4
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476 | IC50 | 5.77 | 5.77 | 1698.0 | 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 | = | 26.0 | nM | 7.58 | Inhibitory activity against IKK2 | 14698170 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha | IC50 | = | 1698.0 | nM | 5.77 | Inhibitory activity against IKK1 | 14698170 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14698170 | 10.1016/j.bmcl.2003.10.047 | No relevant target | 2 |
| 14698170 | 10.1016/j.bmcl.2003.10.047 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 14698170 | 10.1016/j.bmcl.2003.10.047 | Inhibitor of nuclear factor kappa-B kinase subunit alpha | 1 |
| 14698170 | 10.1016/j.bmcl.2003.10.047 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine