Compound Detail
CHEMBL3601866
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C[C@H]1[C@H](OC(=O)CCC(=O)OCC(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)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 | CHEMBL3601866 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WZLHBSQLMMYTKF-BPYQGHQBSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
973.2
MW (Da)
8.96
ALogP
16
HBA
0
HBD
163.4
PSA (Ų)
0.15
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 7.89 | 7.89 | 12.8 | 1 |
| Human betaherpesvirus 5 CHEMBL371 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 2.0 | nM | 8.7 | Cytotoxicity against human CCRF-CEM cells assessed as cell viability after 72 hr... | 26260339 |
| Plasmodium falciparum | IC50 | = | 12.8 | nM | 7.89 | Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythr... | 26260339 |
| Human betaherpesvirus 5 | IC50 | = | 40.0 | nM | 7.4 | Antiviral activity against Human cytomegalovirus AD169 expressing GFP infected i... | 26260339 |
| NON-PROTEIN TARGET | IC50 | = | 200.0 | nM | 6.7 | Cytotoxicity against human CEM/ADR5000 cells assessed as cell viability after 72... | 26260339 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26260339 | 10.1016/j.bmc.2015.07.048 | CCRF-CEM | 2 |
| 26260339 | 10.1016/j.bmc.2015.07.048 | No relevant target | 2 |
| 26260339 | 10.1016/j.bmc.2015.07.048 | HFF | 2 |
| 26260339 | 10.1016/j.bmc.2015.07.048 | NON-PROTEIN TARGET | 1 |
| 26260339 | 10.1016/j.bmc.2015.07.048 | Plasmodium falciparum | 1 |
| 26260339 | 10.1016/j.bmc.2015.07.048 | Human betaherpesvirus 5 | 1 |
| 26260339 | 10.1016/j.bmc.2015.07.048 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine