Compound Detail
CHEMBL219245
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C[C@H]1[C@@H](CC(COP(=O)(Oc2ccccc2)Oc2ccccc2)C[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL219245 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOPQGVUXVFNNDO-SIQDRCAUSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
839.0
MW (Da)
10.17
ALogP
12
HBA
0
HBD
118.6
PSA (Ų)
0.16
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
EC50 1 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytomegalovirus CHEMBL613134 | EC50 | 7.41 | 7.41 | 39.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 5.83 | 5.83 | 1477.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytomegalovirus | EC50 | = | 39.0 | nM | 7.41 | Antiviral activity against Cytomegalovirus infected in HFF after 72 hrs by lucif... | 23673218 |
| NON-PROTEIN TARGET | IC50 | = | 100.0 | nM | 7.0 | Cytotoxicity against human JURKAT-TALL cells after 48 hrs by Alamar Blue assay | 23673218 |
| PBMC | IC50 | = | 1477.0 | nM | 5.83 | Cytotoxicity against PHA-stimulated human PBMC cells after 48 hrs by Alamar Blue... | 23673218 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17181166 | 10.1021/jm060803i | LNCaP | 13 |
| 17181166 | 10.1021/jm060803i | TRAMP-C1A | 1 |
| 17181166 | 10.1021/jm060803i | TRAMP-C2H | 1 |
| 17181166 | 10.1021/jm060803i | Cyclin-dependent kinase 2 | 1 |
| 23673218 | 10.1016/j.bmc.2013.04.027 | ADMET | 1 |
| 23673218 | 10.1016/j.bmc.2013.04.027 | PBMC | 1 |
| 23673218 | 10.1016/j.bmc.2013.04.027 | NON-PROTEIN TARGET | 1 |
| 23673218 | 10.1016/j.bmc.2013.04.027 | Cytomegalovirus | 1 |
| 23673218 | 10.1016/j.bmc.2013.04.027 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine