Detailed information for compound 176581
Basic information
Technical information
- Name: Unnamed compound
- MW: 360.358 | Formula: C19H20O7
-
H donors: 5
H acceptors: 6
LogP: 3.94
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: COc1c(O)cc(c(c1CC=C(C)C)C(=O)c1c(O)cc(cc1O)O)O
- InChi: 1S/C19H20O7/c1-9(2)4-5-11-16(14(23)8-15(24)19(11)26-3)18(25)17-12(21)6-10(20)7-13(17)22/h4,6-8,20-24H,5H2,1-3H3
- InChiKey: WIUKUSDTCLQHKZ-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | sphingomyelin phosphodiesterase 1, acid lysosomal | Starlite/ChEMBL | References |
| Homo sapiens | sphingomyelin phosphodiesterase 2, neutral membrane (neutral sphingomyelinase) | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0172 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0172 | 1 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.0172 | 1 | 1 |
| Brugia malayi | SRC-1 | 0.0172 | 1 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.0172 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0172 | 1 | 1 |
| Onchocerca volvulus | 0.0172 | 1 | 1 | |
| Echinococcus granulosus | c src tyrosine kinase | 0.0172 | 1 | 1 |
| Schistosoma mansoni | proto-oncogene tyrosine-protein kinase src | 0.0172 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fyn | 0.0172 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fyn | 0.0172 | 1 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.0172 | 1 | 1 |
| Entamoeba histolytica | Acid sphingomyelinase-like phosphodiesterase, putative | 0.01 | 0.0618 | 0.0618 |
| Echinococcus multilocularis | neutral sphingomyelinase | 0.0144 | 0.6273 | 0.6273 |
| Echinococcus granulosus | tyrosine protein kinase shark | 0.0172 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase | 0.0172 | 1 | 1 |
| Onchocerca volvulus | 0.0172 | 1 | 1 | |
| Brugia malayi | Endonuclease/Exonuclease/phosphatase family protein | 0.0144 | 0.6273 | 0.6273 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0172 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fps85D | 0.0172 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0172 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0172 | 1 | 1 |
| Echinococcus granulosus | neutral sphingomyelinase | 0.0144 | 0.6273 | 0.6273 |
| Schistosoma mansoni | tyrosine kinase | 0.0172 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Lyn | 0.0172 | 1 | 1 |
| Onchocerca volvulus | 0.0172 | 1 | 1 | |
| Echinococcus granulosus | tyrosine protein kinase Blk | 0.0172 | 1 | 1 |
| Echinococcus granulosus | 3'partial|tyrosine protein kinase Fgr | 0.0172 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fyn | 0.0172 | 1 | 1 |
| Loa Loa (eye worm) | TK/ABL protein kinase | 0.0172 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Fyn | 0.0172 | 1 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.0172 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Srms | 0.0172 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Abl | 0.0172 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0172 | 1 | 1 |
| Echinococcus multilocularis | conserved hypothetical protein | 0.0139 | 0.5682 | 0.5682 |
| Echinococcus multilocularis | tyrosine protein kinase Src42A | 0.0172 | 1 | 1 |
| Echinococcus granulosus | hypothetical protein | 0.0139 | 0.5682 | 0.5682 |
| Schistosoma mansoni | tyrosine kinase | 0.0172 | 1 | 1 |
| Echinococcus multilocularis | c src tyrosine kinase | 0.0172 | 1 | 1 |
| Echinococcus granulosus | expressed conserved protein | 0.0139 | 0.5682 | 0.5682 |
| Echinococcus multilocularis | tyrosine protein kinase shark | 0.0172 | 1 | 1 |
| Echinococcus multilocularis | tyrosine kinase | 0.0172 | 1 | 1 |
| Brugia malayi | protein-tyrosine kinase | 0.0172 | 1 | 1 |
| Brugia malayi | SH2 domain containing protein | 0.0172 | 1 | 1 |
| Echinococcus multilocularis | expressed conserved protein | 0.0139 | 0.5682 | 0.5682 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0172 | 1 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.0172 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.01 | 0.0618 | 0.0618 |
| Brugia malayi | SH2 domain containing protein | 0.0172 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0172 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase ABL1 | 0.0172 | 1 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.0172 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase lyn tyrosine protein kinase blk | 0.0172 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Btk29A | 0.0172 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Src42A | 0.0172 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0172 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Src64B | 0.0172 | 1 | 1 |
| Onchocerca volvulus | Putative neutral sphingomyelinase | 0.0144 | 0.6273 | 0.6273 |
| Schistosoma mansoni | tyrosine kinase | 0.0172 | 1 | 1 |
| Brugia malayi | Tyrosine-protein kinase abl-1 | 0.0172 | 1 | 1 |
| Entamoeba histolytica | SH2-protein kinase domain containing protein | 0.0172 | 1 | 1 |
| Echinococcus granulosus | proto oncogene tyrosine protein kinase LCK | 0.0172 | 1 | 1 |
| Onchocerca volvulus | 0.0172 | 1 | 1 | |
| Echinococcus multilocularis | tyrosine protein kinase Btk29A | 0.0172 | 1 | 1 |
| Echinococcus granulosus | tyrosine kinase | 0.0172 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fgr | 0.0172 | 1 | 1 |
| Entamoeba histolytica | Acid sphingomyelinase-like phosphodiesterase, putative | 0.01 | 0.0618 | 0.0618 |
| Schistosoma mansoni | neutral sphingomyelinase | 0.0144 | 0.6273 | 0.6273 |
| Echinococcus multilocularis | tyrosine protein kinase Blk | 0.0172 | 1 | 1 |
| Loa Loa (eye worm) | TK protein kinase | 0.0172 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0172 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0144 | 0.6273 | 0.6273 |
| Onchocerca volvulus | 0.0172 | 1 | 1 | |
| Echinococcus multilocularis | tyrosine protein kinase Fyn | 0.0172 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Src64B | 0.0172 | 1 | 1 |
| Echinococcus granulosus | tyrosine kinase|tyrosine protein kinase Fyn | 0.0172 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Fps85D | 0.0172 | 1 | 1 |
| Onchocerca volvulus | 0.0172 | 1 | 1 | |
| Echinococcus granulosus | tyrosine kinase | 0.0172 | 1 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.0172 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Srms | 0.0172 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase ABL1 | 0.0172 | 1 | 1 |
| Loa Loa (eye worm) | SRC-1 | 0.0172 | 1 | 1 |
| Echinococcus multilocularis | proto oncogene tyrosine protein kinase LCK | 0.0172 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Fyn | 0.0172 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Fyn | 0.0172 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0172 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 5.3 ug ml-1 | Inhibitory activity against Acid sphingomyelinase | ChEMBL. | 12951083 |
| IC50 (binding) | = 5.3 ug ml-1 | Inhibitory activity against Acid sphingomyelinase | ChEMBL. | 12951083 |
| IC50 (binding) | = 10.2 ug ml-1 | Inhibitory activity against NSMase (neutral sphingomyelinase) | ChEMBL. | 12951083 |
| IC50 (binding) | = 10.2 ug ml-1 | Inhibitory activity against NSMase (neutral sphingomyelinase) | ChEMBL. | 12951083 |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL320658
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.