Compound Detail
CHEMBL4160616
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
CC1=C(CCCOC(=O)CC(=O)OCCOC(=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)C(=O)C(C(C)C)=CC1=O
Basic Information
| ChEMBL ID | CHEMBL4160616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKBRDTGNCLOCCS-DUWWELQGSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
718.8
MW (Da)
4.37
ALogP
14
HBA
0
HBD
176.3
PSA (Ų)
0.06
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 8.36 | 8.36 | 4.4 | 1 |
| CCRF-CEM CHEMBL382 | EC50 | 7.1 | 7.1 | 80.0 | 1 |
| Human betaherpesvirus 5 CHEMBL371 | EC50 | 5.71 | 5.71 | 1930.0 | 1 |
| ADR5000 cell line CHEMBL614266 | EC50 | 5.09 | 5.09 | 8200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 4.4 | nM | 8.36 | Antiplasmodial activity against Plasmodium falciparum 3D7 ring stage parasites i... | 29937978 |
| CCRF-CEM | EC50 | = | 80.0 | nM | 7.1 | Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... | 29937978 |
| Human betaherpesvirus 5 | EC50 | = | 1930.0 | nM | 5.71 | Antiviral activity against recombinant HCMV AD169 expressing GFP infected in hum... | 29937978 |
| ADR5000 cell line | EC50 | = | 8200.0 | nM | 5.09 | Cytotoxicity against human CEM/ADR5000 cells overexpressing P-gp assessed as red... | 29937978 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29937978 | 10.1021/acsmedchemlett.7b00412 | Plasmodium falciparum | 1 |
| 29937978 | 10.1021/acsmedchemlett.7b00412 | Human betaherpesvirus 5 | 1 |
| 29937978 | 10.1021/acsmedchemlett.7b00412 | ADR5000 cell line | 1 |
| 29937978 | 10.1021/acsmedchemlett.7b00412 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine