Compound Detail
CHEMBL2070424
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CCN(CC)CCOc1ccc(N2C(=O)/C(=C/c3ccc(Oc4ccc(C(N)=O)cc4)cc3)SC2=S)cc1
Basic Information
| ChEMBL ID | CHEMBL2070424 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAEBUOVUQWFZTP-XHPQRKPJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
547.7
MW (Da)
5.70
ALogP
7
HBA
1
HBD
85.1
PSA (Ų)
0.24
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL6012 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 5.06 | 5.06 | 8700.0 | 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 | = | 8000.0 | nM | 5.1 | Inhibition of IKKbeta in mouse CIA model splenocytes assessed as inhibition of T... | 22858099 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 8700.0 | nM | 5.06 | Inhibition of IKKbeta using 5FAM-GRHDSGLDSMK-NH2 as substrate incubated for 10 m... | 22858099 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22858099 | 10.1016/j.bmcl.2012.06.088 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 4 |
Data from ChEMBL 36 via Core Engine