Compound Detail
CHEMBL4211601
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CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CC(=O)OC)OC(=O)CCOc3ccccc3C(=O)OCC(C)(C)[C@]1(O)O2
Basic Information
| ChEMBL ID | CHEMBL4211601 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OLOFZLUNUTWLCF-NFSWRJRBSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
676.8
MW (Da)
4.37
ALogP
13
HBA
1
HBD
170.2
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chikungunya virus CHEMBL4296563 | EC50 | 5.35 | 5.2633 | 4500.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chikungunya virus | EC50 | = | 4500.0 | nM | 5.35 | Antiviral activity against Chikungunya virus 899 infected in African green monke... | 28689975 |
| Chikungunya virus | EC50 | = | 4600.0 | nM | 5.34 | Antiviral activity against Chikungunya virus 899 infected in African green monke... | 28689975 |
| Chikungunya virus | EC50 | = | 8000.0 | nM | 5.1 | Antiviral activity against Chikungunya virus 899 infected in African green monke... | 28689975 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28689975 | 10.1016/j.bmc.2017.06.049 | Chikungunya virus | 3 |
| 28689975 | 10.1016/j.bmc.2017.06.049 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine