Compound Detail
CHEMBL5598191
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CO[C@@H]1N(CCO)C(=O)c2c(O)cc(C)c3c2[C@]1(O)C(=O)C1=C3[C@H]2C(=O)c3c(C)cc(O)c4c3[C@]1(COC4=O)[C@H]2O
Basic Information
| ChEMBL ID | CHEMBL5598191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDSLBAQCJKBUPJ-BLRCBKTISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
563.5
MW (Da)
-0.05
ALogP
11
HBA
5
HBD
191.1
PSA (Ų)
0.31
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B-cell line CHEMBL614724 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| T-cell CHEMBL614309 | IC50 | 5.03 | 5.03 | 9300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B-cell line | IC50 | = | 2100.0 | nM | 5.68 | Immunosuppressive activity in BALB/c mouse B-lymphocytes assessed as inhibition ... | 39033406 |
| T-cell | IC50 | = | 9300.0 | nM | 5.03 | Immunosuppressive activity in BALB/c mouse T-lymphocytes assessed as inhibition ... | 39033406 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39033406 | 10.1021/acs.jnatprod.4c00330 | T-cell | 25 |
| 39033406 | 10.1021/acs.jnatprod.4c00330 | B-cell line | 1 |
Data from ChEMBL 36 via Core Engine