Compound Detail
CHEMBL1170653
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C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)O[C@@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL1170653 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHCXNTGSFFPYNA-CEEVMTNCSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
809.1
MW (Da)
10.08
ALogP
9
HBA
1
HBD
109.8
PSA (Ų)
0.15
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.59
IC50 2 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 6.59 | 6.59 | 255.0 | 1 |
| Human betaherpesvirus 5 CHEMBL371 | EC50 | 6.06 | 6.06 | 880.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.01 | 5.01 | 9700.0 | 1 |
| ADR5000 cell line CHEMBL614266 | IC50 | 4.92 | 4.92 | 11900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 255.0 | nM | 6.59 | Antimalarial activity against ring stage Plasmodium falciparum 3D7 infected in t... | 30503412 |
| Human betaherpesvirus 5 | EC50 | = | 880.0 | nM | 6.06 | Antiviral activity against recombinant HCMV AD169 expressing GFP infected in hum... | 30503412 |
| CCRF-CEM | IC50 | = | 9700.0 | nM | 5.01 | Cytotoxicity against human CCRF-CEM by XTT assay | 20527917 |
| ADR5000 cell line | IC50 | = | 11900.0 | nM | 4.92 | Cytotoxicity against human CEM/ADR5000 by XTT assay | 20527917 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30503412 | 10.1016/j.bmc.2018.11.018 | Plasmodium falciparum | 2 |
| 20527917 | 10.1021/jm100404t | CCRF-CEM | 1 |
| 20527917 | 10.1021/jm100404t | ADR5000 cell line | 1 |
| 30503412 | 10.1016/j.bmc.2018.11.018 | Human betaherpesvirus 5 | 1 |
Data from ChEMBL 36 via Core Engine