Compound Detail
CHEMBL372160
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CC(=O)NC(C)(C)CCc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)n2)s1
Basic Information
| ChEMBL ID | CHEMBL372160 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBJKDVWECYXKJZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
560.8
MW (Da)
5.50
ALogP
7
HBA
2
HBD
90.5
PSA (Ų)
0.36
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Inhibitor of NF-kappa-B kinase (IKK) CHEMBL2111328 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476 | IC50 | 4.52 | 4.52 | 30000.0 | 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 | = | 150.0 | nM | 6.82 | Inhibitory activity against IKK2 | 16236504 |
| Inhibitor of NF-kappa-B kinase (IKK) | IC50 | = | 800.0 | nM | 6.1 | Inhibitory activity against IKK complex isolated from HeLa cells | 16236504 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha | IC50 | = | 30000.0 | nM | 4.52 | Inhibitory activity against IKK1 | 16236504 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16236504 | 10.1016/j.bmcl.2005.09.035 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 16236504 | 10.1016/j.bmcl.2005.09.035 | Inhibitor of nuclear factor kappa-B kinase subunit alpha | 1 |
| 16236504 | 10.1016/j.bmcl.2005.09.035 | Inhibitor of NF-kappa-B kinase (IKK) | 1 |
Data from ChEMBL 36 via Core Engine