Compound Detail
CHEMBL541011
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)c1cccc(CO[N+](=O)[O-])c1[N+](=O)[O-])CC2
Basic Information
| ChEMBL ID | CHEMBL541011 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPMWKMVPVZMVMV-FQEVSTJZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
597.6
MW (Da)
4.50
ALogP
11
HBA
1
HBD
169.4
PSA (Ų)
0.20
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Splenocyte CHEMBL612422 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 7.0 | nM | 8.15 | Immunosuppressive activity in concanavalin A-activated T cell assessed as inhibi... | 19502058 |
| Splenocyte | IC50 | = | 9.0 | nM | 8.05 | 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 | NON-PROTEIN TARGET | 1 |
| 19502058 | 10.1016/j.bmcl.2009.05.054 | Splenocyte | 1 |
Data from ChEMBL 36 via Core Engine