Compound Detail
CHEMBL4464814
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C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O[C@@H]6O[C@@H]7O[C@@]8(C)CC[C@H]9[C@H](C)CC[C@@H]([C@H]6C)[C@@]79OO8)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4464814 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZECVBAHIDPWFI-ICYNDBBFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
823.1
MW (Da)
10.17
ALogP
9
HBA
1
HBD
126.8
PSA (Ų)
0.15
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 7.07 | 7.07 | 85.0 | 1 |
| Human betaherpesvirus 5 CHEMBL371 | EC50 | 6.62 | 6.62 | 240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 85.0 | nM | 7.07 | Antimalarial activity against ring stage Plasmodium falciparum 3D7 infected in t... | 30503412 |
| Human betaherpesvirus 5 | EC50 | = | 240.0 | nM | 6.62 | Antiviral activity against recombinant HCMV AD169 expressing GFP infected in hum... | 30503412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30503412 | 10.1016/j.bmc.2018.11.018 | Human betaherpesvirus 5 | 3 |
| 30503412 | 10.1016/j.bmc.2018.11.018 | Plasmodium falciparum | 2 |
Data from ChEMBL 36 via Core Engine