Compound Detail
CHEMBL230912
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CS(=O)(=O)c1ccc(-c2cc(C(N)=O)c(N)c(-c3ccc(S(N)(=O)=O)cc3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL230912 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXNCYRLCPLEWHZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
1.75
ALogP
6
HBA
3
HBD
163.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 6.8 | 6.8 | 158.5 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476 | IC50 | 5.7 | 5.7 | 1995.3 | 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 | = | 158.49 | nM | 6.8 | Inhibition of human recombinant GST-IKKbeta by TR-FRET assay | 17502144 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha | IC50 | = | 1995.26 | nM | 5.7 | Inhibition of human recombinant GST-IKKalpha by TR-FRET assay | 17502144 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17502144 | 10.1016/j.bmcl.2007.04.088 | Inhibitor of nuclear factor kappa-B kinase subunit alpha | 1 |
| 17502144 | 10.1016/j.bmcl.2007.04.088 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 17502144 | 10.1016/j.bmcl.2007.04.088 | Inhibitor of nuclear factor kappa-B kinase subunit epsilon | 1 |
Data from ChEMBL 36 via Core Engine