Compound Detail
CHEMBL558245
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COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1cccc(CO[N+](=O)[O-])c1)CC2
Basic Information
| ChEMBL ID | CHEMBL558245 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUWMDZIFXJVCMP-NRFANRHFSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
552.6
MW (Da)
4.59
ALogP
9
HBA
1
HBD
126.2
PSA (Ų)
0.23
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Splenocyte CHEMBL612422 | IC50 | 7.17 | 7.1667 | 68.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1.0 | nM | 9.0 | Immunosuppressive activity in concanavalin A-activated T cell assessed as inhibi... | 19502058 |
| Unchecked | IC50 | = | 1.0 | nM | 9.0 | Immunosuppressive activity in LPS-activated B lymphocyte assessed as inhibition ... | 19502058 |
| Splenocyte | IC50 | = | 68.0 | nM | 7.17 | Immunosuppressive activity in splenocytes assessed as inhibition of mixed lympho... | 19502058 |
| Splenocyte | IC50 | = | 68.0 | nM | 7.17 | Immunosuppressant activity in mouse splenocytes by mixed-leukocyte reaction assa... | 23017885 |
| Splenocyte | IC50 | = | 70.0 | nM | 7.16 | Immunosuppressive activity in mouse splenocytes assessed as inhibition of alloge... | 19502058 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19502058 | 10.1016/j.bmcl.2009.05.054 | RAW264.7 | 6 |
| 19502058 | 10.1016/j.bmcl.2009.05.054 | Splenocyte | 2 |
| 19502058 | 10.1016/j.bmcl.2009.05.054 | NON-PROTEIN TARGET | 1 |
| 19502058 | 10.1016/j.bmcl.2009.05.054 | Unchecked | 1 |
| 23017885 | 10.1016/j.bmcl.2012.08.068 | Splenocyte | 1 |
| 23017885 | 10.1016/j.bmcl.2012.08.068 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine