Compound Detail
CHEMBL3581995
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CC(=O)O[C@H](C)/C(C)=C/C(=O)O[C@@H]1[C@H](C)C[C@H]2O[C@]1(O)[C@@H](O)[C@@]1(C)CC[C@H](O1)C(C)(C)/C=C/[C@H](C)C2=O
Basic Information
| ChEMBL ID | CHEMBL3581995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKJAMMLKHPCMJI-BGZNCGQOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
3.01
ALogP
9
HBA
2
HBD
128.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Semliki Forest virus CHEMBL613724 | EC50 | 4.31 | 4.31 | 49000.0 | 1 |
| Sindbis virus CHEMBL613725 | EC50 | 4.16 | 4.16 | 70000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 12000.0 | nM | 4.92 | Antiviral activity against Chikungunya virus strain 899 infected in african gree... | 25946116 |
| Semliki Forest virus | EC50 | = | 49000.0 | nM | 4.31 | Antiviral activity against Semliki forest virus strain Vietnam infected in afric... | 25946116 |
| Sindbis virus | EC50 | = | 70000.0 | nM | 4.16 | Antiviral activity against Sindbis virus strain HRsp infected in african green m... | 25946116 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25946116 | 10.1021/acs.jnatprod.5b00116 | Unchecked | 3 |
| 25946116 | 10.1021/acs.jnatprod.5b00116 | HCT-116 | 2 |
| 25946116 | 10.1021/acs.jnatprod.5b00116 | PC-3 | 2 |
| 31599155 | 10.1021/acs.jnatprod.9b00251 | Vero | 2 |
| 25946116 | 10.1021/acs.jnatprod.5b00116 | MCF7 | 1 |
| 25946116 | 10.1021/acs.jnatprod.5b00116 | NON-PROTEIN TARGET | 1 |
| 25946116 | 10.1021/acs.jnatprod.5b00116 | Sindbis virus | 1 |
| 25946116 | 10.1021/acs.jnatprod.5b00116 | Semliki Forest virus | 1 |
| 25946116 | 10.1021/acs.jnatprod.5b00116 | Vero | 1 |
Data from ChEMBL 36 via Core Engine