Compound Detail
CHEMBL1682260
HYPHOLOMINE B Enter ChEMBL ID:
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O=c1cc(O)cc([C@H]2c3c(cc(/C=C/c4ccc(O)c(O)c4)oc3=O)O[C@@H]2c2ccc(O)c(O)c2)o1
Basic Information
| ChEMBL ID | CHEMBL1682260 |
| Name | HYPHOLOMINE B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGMQDMKDINCGOB-NJYVMNEESA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
490.4
MW (Da)
3.56
ALogP
10
HBA
5
HBD
170.8
PSA (Ų)
0.27
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuraminidase CHEMBL6135 | IC50 | 4.91 | 4.7967 | 12300.0 | 3 |
| Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI CHEMBL3994 | IC50 | 4.82 | 4.82 | 15300.0 | 1 |
| Influenza A virus CHEMBL613740 | IC50 | 4.14 | 4.14 | 72800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuraminidase | IC50 | = | 12300.0 | nM | 4.91 | Inhibition of recombinant Influenza A virus H5N1 neuraminidase | 26077494 |
| Neuraminidase | IC50 | = | 14600.0 | nM | 4.84 | Inhibition of recombinant Influenza A virus H3N2 neuraminidase | 26077494 |
| Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI | IC50 | = | 15300.0 | nM | 4.82 | Inhibition of Staphylococcus aureus enoyl-ACP reductase assessed as increase of ... | 21316961 |
| Neuraminidase | IC50 | = | 22900.0 | nM | 4.64 | Inhibition of recombinant Influenza A virus H1N1 neuraminidase | 26077494 |
| Influenza A virus | IC50 | = | 72800.0 | nM | 4.14 | Antiviral activity against Influenza A virus H1N1 infected in MDCK cells assesse... | 26077494 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26077494 | 10.1016/j.bmcl.2015.05.081 | Neuraminidase | 7 |
| 20708931 | 10.1016/j.bmcl.2010.07.093 | NON-PROTEIN TARGET | 2 |
| 21316961 | 10.1016/j.bmcl.2011.01.080 | Staphylococcus aureus | 2 |
| 26077494 | 10.1016/j.bmcl.2015.05.081 | Influenza A virus | 2 |
| 21316961 | 10.1016/j.bmcl.2011.01.080 | Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI | 1 |
| 26077494 | 10.1016/j.bmcl.2015.05.081 | No relevant target | 1 |
| 26077494 | 10.1016/j.bmcl.2015.05.081 | MDCK | 1 |
| 26077494 | 10.1016/j.bmcl.2015.05.081 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine