Compound Detail
CHEMBL434691
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N#Cc1c(-c2cccc(NC(=O)C(O)CCC(=O)[O-])c2)cc(-c2ccccc2O)nc1N.[Na+]
Basic Information
| ChEMBL ID | CHEMBL434691 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEPPDWIBAXYZRQ-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1207735 |
| Active Moiety | CHEMBL1207735 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
432.4
MW (Da)
2.74
ALogP
7
HBA
5
HBD
169.6
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.7 | 4.7 | 20000.0 | 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 | = | 900.0 | nM | 6.05 | In vitro inhibitory concentration required against recombinant human IkB kinase ... | 12617920 |
| A549 | IC50 | = | 20000.0 | nM | 4.7 | In vitro concentration required to inhibit the TNF-alpha-induced RANTES producti... | 12617920 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12617920 | 10.1016/s0960-894x(02)01046-6 | Mus musculus | 2 |
| 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