Compound Detail
CHEMBL2203331
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CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1Sc1c2ccccc2cn1[C@H]1C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)O)NC3=O
Basic Information
| ChEMBL ID | CHEMBL2203331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBBZTMCEDDBMGI-FEMPSECESA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
1863.6
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 4.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human alphaherpesvirus 2 CHEMBL370 | EC50 | 4.4 | 4.4 | 40000.0 | 1 |
| Human alphaherpesvirus 1 CHEMBL377 | EC50 | 4.4 | 4.375 | 40000.0 | 2 |
| Vaccinia virus CHEMBL613493 | EC50 | 4.35 | 4.35 | 45000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human alphaherpesvirus 2 | EC50 | = | 40000.0 | nM | 4.4 | Antiviral activity against HSV2 G infected in HEL cells assessed as inhibition o... | 23099097 |
| Human alphaherpesvirus 1 | EC50 | = | 40000.0 | nM | 4.4 | Antiviral activity against HSV1 KOS infected in HEL cells assessed as inhibition... | 23099097 |
| Human alphaherpesvirus 1 | EC50 | = | 45000.0 | nM | 4.35 | Antiviral activity against thymidine kinase deficient and acyclovir-resistant HS... | 23099097 |
| Vaccinia virus | EC50 | = | 45000.0 | nM | 4.35 | Antiviral activity against Vaccinia virus infected in HEL cells assessed as inhi... | 23099097 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23099097 | 10.1016/j.bmcl.2012.09.079 | Enterococcus faecalis | 6 |
| 23099097 | 10.1016/j.bmcl.2012.09.079 | Staphylococcus epidermidis | 4 |
| 23099097 | 10.1016/j.bmcl.2012.09.079 | Staphylococcus aureus | 4 |
| 23099097 | 10.1016/j.bmcl.2012.09.079 | Human alphaherpesvirus 1 | 2 |
| 23099097 | 10.1016/j.bmcl.2012.09.079 | Bacillus subtilis | 2 |
| 23099097 | 10.1016/j.bmcl.2012.09.079 | HEL | 1 |
| 23099097 | 10.1016/j.bmcl.2012.09.079 | Vesicular stomatitis virus | 1 |
| 23099097 | 10.1016/j.bmcl.2012.09.079 | Vaccinia virus | 1 |
| 23099097 | 10.1016/j.bmcl.2012.09.079 | Human alphaherpesvirus 2 | 1 |
| 23099097 | 10.1016/j.bmcl.2012.09.079 | MDCK | 1 |
| 23099097 | 10.1016/j.bmcl.2012.09.079 | Influenza B virus | 1 |
| 23099097 | 10.1016/j.bmcl.2012.09.079 | H3N2 subtype | 1 |
| 23099097 | 10.1016/j.bmcl.2012.09.079 | Influenza A virus | 1 |
Data from ChEMBL 36 via Core Engine