Compound Detail
CHEMBL556579
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COc1ccc(CO[N+](=O)[O-])cc1C(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
Basic Information
| ChEMBL ID | CHEMBL556579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDBGRWPGLVEDKO-NRFANRHFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
582.6
MW (Da)
4.60
ALogP
10
HBA
1
HBD
135.5
PSA (Ų)
0.21
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Splenocyte CHEMBL612422 | IC50 | 7.11 | 7.11 | 78.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Splenocyte | IC50 | = | 78.0 | nM | 7.11 | Immunosuppressive activity in splenocytes assessed as inhibition of mixed lympho... | 19502058 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19502058 | 10.1016/j.bmcl.2009.05.054 | Splenocyte | 1 |
Data from ChEMBL 36 via Core Engine