Detailed information for compound 517060
Basic information
Technical information
- Name: Unnamed compound
- MW: 638.761 | Formula: C29H34N8O5S2
-
H donors: 6
H acceptors: 6
LogP: 1.99
Rotable bonds: 19
Rule of 5 violations (Lipinski): 3 - SMILES: O=C(N[C@H](C(=O)c1nccs1)CCCNC(=N)N)CNC(=O)[C@H](NS(=O)(=O)Cc1ccccc1)Cc1c[nH]c2c1cccc2
- InChi: 1S/C29H34N8O5S2/c30-29(31)33-12-6-11-23(26(39)28-32-13-14-43-28)36-25(38)17-35-27(40)24(15-20-16-34-22-10-5-4-9-21(20)22)37-44(41,42)18-19-7-2-1-3-8-19/h1-5,7-10,13-14,16,23-24,34,37H,6,11-12,15,17-18H2,(H,35,40)(H,36,38)(H4,30,31,33)/t23-,24+/m0/s1
- InChiKey: KHEVVSNYRUDYRN-BJKOFHAPSA-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 | coagulation factor X | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
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 |
|---|---|---|---|---|
| Trypanosoma cruzi | nucleoside phosphorylase, putative | 0.0162 | 0 | 0.5 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.078 | 1 | 1 |
| Entamoeba histolytica | purine nucleoside phosphorylase, putative | 0.0162 | 0 | 0.5 |
| Plasmodium vivax | purine nucleoside phosphorylase, putative | 0.0162 | 0 | 0.5 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.078 | 1 | 1 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.078 | 1 | 1 |
| Trypanosoma cruzi | methylthioadenosine phosphorylase, putative | 0.0162 | 0 | 0.5 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.0619 | 0.7389 | 0.7389 |
| Entamoeba histolytica | purine nucleoside phosphorylase, putative | 0.0162 | 0 | 0.5 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.0619 | 0.7389 | 0.7389 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.078 | 1 | 1 |
| Toxoplasma gondii | phosphorylase family protein | 0.0162 | 0 | 0.5 |
| Trypanosoma cruzi | nucleoside phosphorylase, putative | 0.0162 | 0 | 0.5 |
| Entamoeba histolytica | MTA/SAH nucleosidase, putative | 0.0162 | 0 | 0.5 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.078 | 1 | 1 |
| Mycobacterium leprae | Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) | 0.078 | 1 | 1 |
| Giardia lamblia | Purine nucleoside phosphorylase lateral transfer candidate | 0.078 | 1 | 1 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.078 | 1 | 1 |
| Leishmania major | methylthioadenosine phosphorylase, putative | 0.0162 | 0 | 0.5 |
| Chlamydia trachomatis | AMP nucleosidase | 0.0162 | 0 | 0.5 |
| Entamoeba histolytica | purine nucleoside phosphorylase, putative | 0.0162 | 0 | 0.5 |
| Schistosoma mansoni | purine nucleoside phosphorylase | 0.078 | 1 | 1 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.078 | 1 | 1 |
| Entamoeba histolytica | purine nucleoside phosphorylase, putative | 0.0162 | 0 | 0.5 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.078 | 1 | 1 |
| Treponema pallidum | uridine phosphorylase (udp) | 0.0162 | 0 | 0.5 |
| Entamoeba histolytica | purine nucleoside phosphorylase, putative | 0.0162 | 0 | 0.5 |
| Treponema pallidum | purine nucleoside phosphorylase (deoD) | 0.0162 | 0 | 0.5 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.078 | 1 | 1 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.078 | 1 | 1 |
| Trypanosoma brucei | methylthioadenosine phosphorylase, putative | 0.0162 | 0 | 0.5 |
| Onchocerca volvulus | Purine nucleoside phosphorylase homolog | 0.078 | 1 | 0.5 |
| Mycobacterium tuberculosis | Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) | 0.078 | 1 | 1 |
| Toxoplasma gondii | phosphorylase family protein | 0.0162 | 0 | 0.5 |
| Schistosoma mansoni | purine nucleoside phosphorylase | 0.078 | 1 | 1 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.078 | 1 | 1 |
| Plasmodium falciparum | purine nucleoside phosphorylase | 0.0162 | 0 | 0.5 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.078 | 1 | 1 |
| Toxoplasma gondii | Purine nucleoside phosphorylase | 0.0162 | 0 | 0.5 |
| Trypanosoma cruzi | nucleoside phosphorylase, putative | 0.0162 | 0 | 0.5 |
| Trichomonas vaginalis | purine nucleoside phosphorylase I, putative | 0.078 | 1 | 1 |
| Leishmania major | nucleoside phosphorylase-like protein | 0.0162 | 0 | 0.5 |
| Treponema pallidum | pfs protein (pfs) | 0.0162 | 0 | 0.5 |
| Trypanosoma brucei | uridine phosphorylase | 0.0162 | 0 | 0.5 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.078 | 1 | 1 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.078 | 1 | 1 |
| Mycobacterium ulcerans | purine nucleoside phosphorylase | 0.078 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0619 | 0.7389 | 1 |
| Echinococcus granulosus | inosine guanosine and xanthosine phosphorylase | 0.0619 | 0.7389 | 0.7389 |
| Entamoeba histolytica | hypothetical protein | 0.0162 | 0 | 0.5 |
| Trypanosoma cruzi | methylthioadenosine phosphorylase, putative | 0.0162 | 0 | 0.5 |
Activities
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
No external resources registered for this compound
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.