Compound Detail
CHEMBL3125599
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc(CCCOC(=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)cc2cc(-c3ccc4c(c3)OCO4)oc12
Basic Information
| ChEMBL ID | CHEMBL3125599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTEIBUZVJLMNRB-BHNRIMJTSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
692.8
MW (Da)
6.84
ALogP
12
HBA
0
HBD
130.3
PSA (Ų)
0.13
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.75
IC50 3 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| CCRF-CEM CHEMBL382 | EC50 | 6.75 | 6.75 | 180.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Human betaherpesvirus 5 CHEMBL371 | EC50 | 6.06 | 6.06 | 870.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.95 | 5.95 | 1120.0 | 1 |
| ADR5000 cell line CHEMBL614266 | EC50 | 5.95 | 5.95 | 1120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 2.3 | nM | 8.64 | Antimalarial activity against Plasmodium falciparum 3D7 assessed as growth inhib... | 24561670 |
| CCRF-CEM | EC50 | = | 180.0 | nM | 6.75 | Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... | 29887512 |
| CCRF-CEM | IC50 | = | 180.0 | nM | 6.75 | Cytotoxicity against human CCRF-CEM cells by resazurin assay | 24561670 |
| Human betaherpesvirus 5 | EC50 | = | 870.0 | nM | 6.06 | Antiviral activity against GFP-fused Human cytomegalovirus AD169 infected in pri... | 29887512 |
| ADR5000 cell line | EC50 | = | 1120.0 | nM | 5.95 | Cytotoxicity against human CEM/ADR5000 cells over-expressing P-gp assessed as re... | 29887512 |
| NON-PROTEIN TARGET | IC50 | = | 1120.0 | nM | 5.95 | Cytotoxicity against human multidrug-resistant CEM/ADR5000 cells expressing p-gl... | 24561670 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24561670 | 10.1016/j.ejmech.2014.01.043 | CCRF-CEM | 2 |
| 29887512 | 10.1016/j.bmc.2018.05.041 | ADR5000 cell line | 2 |
| 24561670 | 10.1016/j.ejmech.2014.01.043 | NON-PROTEIN TARGET | 1 |
| 24561670 | 10.1016/j.ejmech.2014.01.043 | Plasmodium falciparum | 1 |
| 29887512 | 10.1016/j.bmc.2018.05.041 | CCRF-CEM | 1 |
| 29887512 | 10.1016/j.bmc.2018.05.041 | Human betaherpesvirus 5 | 1 |
Data from ChEMBL 36 via Core Engine