Compound Detail
CHEMBL5597552
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Oc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCN(CC3CC3)C2)c2c1C1CCC2C1
Basic Information
| ChEMBL ID | CHEMBL5597552 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUNFLWZXXYRAHY-LEOMRAHMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
5.52
ALogP
5
HBA
2
HBD
61.3
PSA (Ų)
0.62
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.06 | 7.06 | 87.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 87.0 | nM | 7.06 | Inhibition of IL-1beta release in PMA-differentiated/ LPS and nigericin stimulat... | 39169676 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39169676 | 10.1021/acs.jmedchem.4c01341 | Unchecked | 3 |
Data from ChEMBL 36 via Core Engine