Compound Detail
CHEMBL2164415
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O=S1(=O)CCC(NS(=O)(=O)c2ccc(-c3ccnc4[nH]c(C5CCNCC5)cc34)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL2164415 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FOQWDEYRKZAGHG-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
2.55
ALogP
6
HBA
3
HBD
121.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 7.8 | 7.8 | 15.8 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476 | IC50 | 7.5 | 7.5 | 31.6 | 1 |
| Blood CHEMBL613416 | IC50 | 6.2 | 6.2 | 631.0 | 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 | = | 15.85 | nM | 7.8 | Inhibition of IKK2 in presence of 1 uM ATP | 22801646 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha | IC50 | = | 31.62 | nM | 7.5 | Inhibition of IKK1 in presence of 1 uM ATP | 22801646 |
| Blood | IC50 | = | 630.96 | nM | 6.2 | Inhibition of LPS-stimulated TNFalpha production in human Whole blood | 22801646 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22801646 | 10.1016/j.bmcl.2012.06.065 | Blood | 1 |
| 22801646 | 10.1016/j.bmcl.2012.06.065 | Inhibitor of nuclear factor kappa-B kinase subunit alpha | 1 |
| 22801646 | 10.1016/j.bmcl.2012.06.065 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
Data from ChEMBL 36 via Core Engine