Compound Detail
CHEMBL303713
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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](N)[C@H](OC)C3)[C@H](C)CCC1=O)[C@H](C)C[C@@H]2OC
Basic Information
| ChEMBL ID | CHEMBL303713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCZWXRJHWGRBNF-MOFSBELISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
775.0
MW (Da)
5.47
ALogP
11
HBA
2
HBD
163.9
PSA (Ų)
0.20
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| T-cell CHEMBL614309 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| T-cell | IC50 | = | 2.2 | nM | 8.66 | In vitro suppression of T-cell proliferation. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00409-5 | T-cell | 1 |
Data from ChEMBL 36 via Core Engine