Compound Detail
CHEMBL222318
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COc1cc2c(cc1OCCN1CCOCC1)ncn2-c1cc(OCc2ccccc2C(F)(F)F)c(C#N)s1
Basic Information
| ChEMBL ID | CHEMBL222318 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJZWDFWUICERSZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
5.28
ALogP
9
HBA
0
HBD
81.8
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529 | IC50 | 7.3 | 7.3 | 50.1 | 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 epsilon | IC50 | = | 50.12 | nM | 7.3 | Inhibition of human recombinant IKKepsilon by TR-FRET assay | 16997559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16997559 | 10.1016/j.bmcl.2006.09.018 | Inhibitor of nuclear factor kappa-B kinase subunit epsilon | 1 |
Data from ChEMBL 36 via Core Engine