Compound Detail
CHEMBL561464
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1cc(CO[N+](=O)[O-])ccc1Cl)CC2
Basic Information
| ChEMBL ID | CHEMBL561464 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMTAPPZHCCBWMH-NRFANRHFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
587.0
MW (Da)
5.24
ALogP
9
HBA
1
HBD
126.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Splenocyte CHEMBL612422 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.41 | 6.41 | 392.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Splenocyte | IC50 | = | 4.0 | nM | 8.4 | Immunosuppressive activity in splenocytes assessed as inhibition of mixed lympho... | 19502058 |
| NON-PROTEIN TARGET | IC50 | = | 392.0 | nM | 6.41 | Immunosuppressive activity in concanavalin A-activated T cell assessed as inhibi... | 19502058 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19502058 | 10.1016/j.bmcl.2009.05.054 | NON-PROTEIN TARGET | 1 |
| 19502058 | 10.1016/j.bmcl.2009.05.054 | Splenocyte | 1 |
Data from ChEMBL 36 via Core Engine