Compound Detail
CHEMBL306552
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CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OCc4ncc[nH]4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
Basic Information
| ChEMBL ID | CHEMBL306552 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHGNEOYTBZWLDE-NTFGMGKWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
872.1
MW (Da)
5.42
ALogP
13
HBA
3
HBD
196.0
PSA (Ų)
0.16
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| T-cell CHEMBL614309 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| T-cell | IC50 | = | 2.7 | nM | 8.57 | Immunosuppressive activity was determined as the ability to inhibit T cell proli... | 9873523 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873523 | 10.1016/s0960-894x(98)00397-7 | T-cell | 1 |
Data from ChEMBL 36 via Core Engine