Compound Detail
CHEMBL73289
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C=CCO[C@@H]1CC[C@@H](/C=C(\C)[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]3(O)O[C@H]([C@@H](OC)C[C@@H](C)C/C(C)=C/[C@@H](CC)C(=O)C[C@H](O)[C@H]2C)[C@@H](OC)C[C@H]3C)C[C@H]1OC
Basic Information
| ChEMBL ID | CHEMBL73289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIYYYJSFNAHZHD-CBPHVLPBSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
832.1
MW (Da)
5.68
ALogP
12
HBA
2
HBD
167.4
PSA (Ų)
0.17
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| T-cell CHEMBL614309 | IC50 | 8.13 | 8.13 | 7.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| T-cell | IC50 | = | 7.4 | nM | 8.13 | Immunosuppressive activity was determined as the ability to inhibit T cell proli... | 9873523 |
| T-cell | IC50 | = | 7.4 | nM | 8.13 | In vitro evaluation for immunosuppressive activity against proliferation of anti... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873523 | 10.1016/s0960-894x(98)00397-7 | T-cell | 1 |
| - | 10.1016/S0960-894X(01)80264-X | T-cell | 1 |
Data from ChEMBL 36 via Core Engine