Compound Detail
CHEMBL2373592
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CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)C(=O)C(C)=C[C@@H]23)[C@H]2C(C)(C)[C@]12OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL2373592 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHEDXBVPIONUQT-AFPOFPRFSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
616.8
MW (Da)
5.75
ALogP
8
HBA
3
HBD
130.4
PSA (Ų)
0.12
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.55 | 5.55 | 2800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 2800.0 | nM | 5.55 | Antiviral activity against Chikungunya virus 899 infected in african green monke... | 23215460 |
| NON-PROTEIN TARGET | EC50 | = | 2800.0 | nM | 5.55 | Antiviral activity against chikungunya virus Indian ocean strain 899 infected in... | 25970561 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25970561 | 10.1021/acs.jnatprod.5b00073 | Unchecked | 3 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Acetylcholinesterase | 1 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Cholinesterase | 1 |
| 23215460 | 10.1021/np300637t | Semliki Forest virus | 1 |
| 23215460 | 10.1021/np300637t | Sindbis virus | 1 |
| 23215460 | 10.1021/np300637t | Unchecked | 1 |
| 23215460 | 10.1021/np300637t | NON-PROTEIN TARGET | 1 |
| 23215460 | 10.1021/np300637t | Vero | 1 |
| 25970561 | 10.1021/acs.jnatprod.5b00073 | NON-PROTEIN TARGET | 1 |
| 25970561 | 10.1021/acs.jnatprod.5b00073 | Human immunodeficiency virus 1 | 1 |
| 25970561 | 10.1021/acs.jnatprod.5b00073 | Human immunodeficiency virus 2 | 1 |
Data from ChEMBL 36 via Core Engine