Compound Detail
CHEMBL563859
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COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1ccc(I)c(CO[N+](=O)[O-])c1)CC2
Basic Information
| ChEMBL ID | CHEMBL563859 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLFKSUGJYXDJAV-NRFANRHFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
678.5
MW (Da)
5.19
ALogP
9
HBA
1
HBD
126.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Splenocyte CHEMBL612422 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Splenocyte | IC50 | = | 68.0 | nM | 7.17 | 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