Compound Detail
CHEMBL161316
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CCC/C=C\C[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](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
Basic Information
| ChEMBL ID | CHEMBL161316 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTOVFOWWXHHGSU-HRQLONHJSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
846.1
MW (Da)
5.81
ALogP
12
HBA
3
HBD
178.4
PSA (Ų)
0.14
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.75
IC50 1 meas. best 5.44
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| T-cell | EC50 | = | 1780.0 | nM | 5.75 | Concentration required to reverse inhibition of T-cell proliferation, by measuri... | - |
| T-cell | IC50 | = | 3600.0 | nM | 5.44 | 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 | 2 |
Data from ChEMBL 36 via Core Engine