Compound Detail
CHEMBL500292
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O=C(OC[C@H]1O[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL500292 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJINLRBSXMOGAQ-UEKZKNBCSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
788.6
MW (Da)
0.70
ALogP
22
HBA
13
HBD
377.4
PSA (Ų)
0.06
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Genome polyprotein CHEMBL2396505 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Neuraminidase CHEMBL3232678 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
| Protein kinase C (PKC) CHEMBL2093867 | IC50 | 4.09 | 4.09 | 82000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Genome polyprotein | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of His-6-tagged Coxsackievirus B3 3C protease expressed in Escherichi... | 24613627 |
| Neuraminidase | IC50 | = | 9200.0 | nM | 5.04 | Inhibition of Influenza A virus (A/RI/5+/1957(H2N2)) recombinant neuraminidase u... | 24613627 |
| Protein kinase C (PKC) | IC50 | = | 82000.0 | nM | 4.09 | Inhibitory activity against protein kinase C (PKC) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24613627 | 10.1016/j.bmc.2014.02.014 | Neuraminidase | 2 |
| 24613627 | 10.1016/j.bmc.2014.02.014 | Genome polyprotein | 2 |
| - | 10.1016/S0960-894X(01)81072-6 | Protein kinase C (PKC) | 1 |
| - | 10.1016/S0960-894X(01)81072-6 | Protein kinase C, PKC; classical/novel | 1 |
| - | 10.1016/S0960-894X(01)81072-6 | Unchecked | 1 |
| 1431932 | 10.1021/np50086a002 | TE-671 | 1 |
| 1431932 | 10.1021/np50086a002 | HCT-8 | 1 |
| 1431932 | 10.1021/np50086a002 | A549 | 1 |
| 1431932 | 10.1021/np50086a002 | KB | 1 |
| 1431932 | 10.1021/np50086a002 | NON-PROTEIN TARGET | 1 |
| - | 10.1021/np50094a030 | Rattus norvegicus | 1 |
| 24613627 | 10.1016/j.bmc.2014.02.014 | HepG2 | 1 |
| 24613627 | 10.1016/j.bmc.2014.02.014 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine