Compound Detail
CHEMBL2088546
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C[C@H]1[C@H](OC(=O)CCC(=O)NCC(O)CNC(=O)CCC(=O)O[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 | CHEMBL2088546 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRUKDHMAYCUSLJ-BOSVWESRSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
823.0
MW (Da)
3.64
ALogP
15
HBA
3
HBD
204.9
PSA (Ų)
0.19
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 9.49 | 9.49 | 0.3 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.92 | 5.92 | 1210.0 | 1 |
| Human betaherpesvirus 5 CHEMBL371 | IC50 | 5.68 | 5.68 | 2070.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.67 | 5.67 | 2160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 0.32 | nM | 9.49 | Antimalarial activity against Plasmodium falciparum 3D7 assessed as growth inhib... | 24561670 |
| NON-PROTEIN TARGET | IC50 | = | 1210.0 | nM | 5.92 | Cytotoxicity against human CEM/ADR5000 by CCK-8 assay | 22884578 |
| Human betaherpesvirus 5 | IC50 | = | 2070.0 | nM | 5.68 | Antiviral activity against Human cytomegalovirus AD169 expressing GFP infected i... | 26260339 |
| CCRF-CEM | IC50 | = | 2160.0 | nM | 5.67 | Cytotoxicity against human CCRF-CEM cells by CCK-8 assay | 22884578 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22884578 | 10.1016/j.bmc.2012.07.015 | CCRF-CEM | 2 |
| 22884578 | 10.1016/j.bmc.2012.07.015 | NON-PROTEIN TARGET | 1 |
| 24561670 | 10.1016/j.ejmech.2014.01.043 | Plasmodium falciparum | 1 |
| 26260339 | 10.1016/j.bmc.2015.07.048 | Human betaherpesvirus 5 | 1 |
Data from ChEMBL 36 via Core Engine