Compound Detail
CHEMBL231614
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NC(=O)c1cc(-c2ccccc2)cc(-c2ccc(S(=O)(=O)NNCCCN3CCOCC3)cc2)c1N
Basic Information
| ChEMBL ID | CHEMBL231614 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKUBPEQKDJJOIP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
2.21
ALogP
7
HBA
4
HBD
139.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 6.5 | 6.5 | 316.2 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476 | IC50 | 6.0 | 6.0 | 1000.0 | 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 | = | 316.23 | nM | 6.5 | Inhibition of human recombinant GST-IKKbeta by TR-FRET assay | 17502144 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha | IC50 | = | 1000.0 | nM | 6.0 | 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