Compound Detail
CHEMBL173111
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COc1cccc(O)c1-c1cc(-c2cccc(NC(=O)C(O)CCC(=O)[O-])c2)c(C#N)c(N)n1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL173111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTFSKJUMOIZTQK-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1205989 |
| Active Moiety | CHEMBL1205989 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
2.75
ALogP
8
HBA
5
HBD
178.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 5.7 | 5.7 | 2000.0 | 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 | = | 2000.0 | nM | 5.7 | In vitro inhibitory concentration required against recombinant human IkB kinase ... | 12617920 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12617920 | 10.1016/s0960-894x(02)01046-6 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 12617920 | 10.1016/s0960-894x(02)01046-6 | A549 | 1 |
Data from ChEMBL 36 via Core Engine