Compound Detail
CHEMBL351445
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CO[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](C)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C
Basic Information
| ChEMBL ID | CHEMBL351445 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBQBKOBGHRTZRG-UPAXIQFWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
778.0
MW (Da)
4.08
ALogP
12
HBA
3
HBD
178.4
PSA (Ų)
0.21
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| T-cell CHEMBL614309 | IC50 | 8.56 | 8.56 | 2.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| T-cell | IC50 | = | 2.72 | nM | 8.56 | Agonistic activity in a murine splenic T-cell proliferation assay was calculated... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)81248-8 | T-cell | 1 |
Data from ChEMBL 36 via Core Engine