Compound Detail
CHEMBL4876168
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CCC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(CC(=O)N3CCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](O)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
Basic Information
| ChEMBL ID | CHEMBL4876168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSKAKNSFUARKLB-JBKQWCHKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
764.0
MW (Da)
4.64
ALogP
11
HBA
4
HBD
172.3
PSA (Ų)
0.22
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CD4+ve Th CHEMBL613544 | IC50 | 5.14 | 5.14 | 7273.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CD4+ve Th | IC50 | = | 7273.0 | nM | 5.14 | Immunosuppressive activity in C57BL/6J mouse CD4+ve T cells assessed as inhibiti... | 33534559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33534559 | 10.1021/acs.jnatprod.0c00767 | Unchecked | 3 |
| 33534559 | 10.1021/acs.jnatprod.0c00767 | CD4+ve Th | 2 |
Data from ChEMBL 36 via Core Engine