Compound Detail
CHEMBL1669339
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O=C(O)CN(C[C@@H]1C[C@@H](F)CN1)C(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
Basic Information
| ChEMBL ID | CHEMBL1669339 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FERXNRXQECFJAW-MOPGFXCFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
466.5
MW (Da)
2.45
ALogP
7
HBA
3
HBD
111.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Blood CHEMBL613561 | IC50 | 5.41 | 5.41 | 3900.0 | 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 | = | 110.0 | nM | 6.96 | Inhibition of purified His-tagged IKK-beta after 15 mins | 21232950 |
| Blood | IC50 | = | 3900.0 | nM | 5.41 | Antiinflammatory activity in BALB/c mouse whole blood assessed as inhibition of ... | 21232950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21232950 | 10.1016/j.bmcl.2010.12.078 | ADMET | 2 |
| 21232950 | 10.1016/j.bmcl.2010.12.078 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 21232950 | 10.1016/j.bmcl.2010.12.078 | Blood | 1 |
| 21232950 | 10.1016/j.bmcl.2010.12.078 | Mus musculus | 1 |
| 21232950 | 10.1016/j.bmcl.2010.12.078 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine