Detailed information for compound 319412
Basic information
Technical information
- Name: Unnamed compound
- MW: 589.602 | Formula: C16H13Cl3N4O10P2
-
H donors: 2
H acceptors: 8
LogP: 1.76
Rotable bonds: 10
Rule of 5 violations (Lipinski): 2 - SMILES: CCOC(=O)C1(C(=O)OC)C(Cl)C(=O)N1N(c1c(O)ccc2=C(P=C(n12)C(=O)O)P(Cl)Cl)[N+](=O)[O-]
- InChi: 1S/C16H13Cl3N4O10P2/c1-3-33-15(29)16(14(28)32-2)8(17)10(25)21(16)22(23(30)31)9-7(24)5-4-6-13(35(18)19)34-11(12(26)27)20(6)9/h4-5,8,24H,3H2,1-2H3,(H,26,27)
- InChiKey: MCAATULLSUKZAE-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
No curated genes were found associated with this compound
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 |
|---|---|---|---|---|
| Echinococcus multilocularis | thymidylate synthase | 0.0337 | 0.0059 | 0.0059 |
| Brugia malayi | thymidylate synthase | 0.0337 | 0.0059 | 0.0059 |
| Leishmania major | dihydrofolate reductase-thymidylate synthase | 0.0475 | 0.1148 | 1 |
| Schistosoma mansoni | purine nucleoside phosphorylase | 0.1593 | 1 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.033 | 0 | 0.5 |
| Plasmodium falciparum | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0475 | 0.1148 | 1 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.1593 | 1 | 1 |
| Entamoeba histolytica | purine nucleoside phosphorylase, putative | 0.033 | 0 | 0.5 |
| Entamoeba histolytica | purine nucleoside phosphorylase, putative | 0.033 | 0 | 0.5 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.1593 | 1 | 1 |
| Mycobacterium tuberculosis | Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) | 0.1593 | 1 | 1 |
| Plasmodium vivax | bifunctional dihydrofolate reductase-thymidylate synthase, putative | 0.0475 | 0.1148 | 1 |
| Mycobacterium ulcerans | purine nucleoside phosphorylase | 0.1593 | 1 | 1 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.1593 | 1 | 1 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.1593 | 1 | 1 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase | 0.0475 | 0.1148 | 1 |
| Mycobacterium leprae | PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) | 0.0337 | 0.0059 | 0.0059 |
| Giardia lamblia | Purine nucleoside phosphorylase lateral transfer candidate | 0.1593 | 1 | 1 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.1593 | 1 | 1 |
| Loa Loa (eye worm) | thymidylate synthase | 0.0337 | 0.0059 | 0.008 |
| Loa Loa (eye worm) | hypothetical protein | 0.1263 | 0.7389 | 1 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.1593 | 1 | 1 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.1593 | 1 | 1 |
| Mycobacterium tuberculosis | Probable thymidylate synthase ThyA (ts) (TSASE) | 0.0337 | 0.0059 | 0.0059 |
| Entamoeba histolytica | purine nucleoside phosphorylase, putative | 0.033 | 0 | 0.5 |
| Echinococcus granulosus | inosine guanosine and xanthosine phosphorylase | 0.1263 | 0.7389 | 0.7389 |
| Mycobacterium leprae | Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) | 0.1593 | 1 | 1 |
| Schistosoma mansoni | purine nucleoside phosphorylase | 0.1593 | 1 | 1 |
| Treponema pallidum | pfs protein (pfs) | 0.033 | 0 | 0.5 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.1593 | 1 | 1 |
| Schistosoma mansoni | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0337 | 0.0059 | 0.0059 |
| Entamoeba histolytica | MTA/SAH nucleosidase, putative | 0.033 | 0 | 0.5 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.1593 | 1 | 1 |
| Treponema pallidum | uridine phosphorylase (udp) | 0.033 | 0 | 0.5 |
| Treponema pallidum | purine nucleoside phosphorylase (deoD) | 0.033 | 0 | 0.5 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.1593 | 1 | 1 |
| Entamoeba histolytica | purine nucleoside phosphorylase, putative | 0.033 | 0 | 0.5 |
| Entamoeba histolytica | purine nucleoside phosphorylase, putative | 0.033 | 0 | 0.5 |
| Mycobacterium ulcerans | thymidylate synthase | 0.0337 | 0.0059 | 0.0059 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.1263 | 0.7389 | 0.7389 |
| Onchocerca volvulus | Purine nucleoside phosphorylase homolog | 0.1593 | 1 | 1 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.1263 | 0.7389 | 0.7389 |
| Trypanosoma brucei | dihydrofolate reductase-thymidylate synthase | 0.0475 | 0.1148 | 1 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.1593 | 1 | 1 |
| Trichomonas vaginalis | purine nucleoside phosphorylase I, putative | 0.1593 | 1 | 1 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.1593 | 1 | 1 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.1593 | 1 | 1 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.1593 | 1 | 1 |
| Chlamydia trachomatis | AMP nucleosidase | 0.033 | 0 | 0.5 |
| Echinococcus granulosus | thymidylate synthase | 0.0337 | 0.0059 | 0.0059 |
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0475 | 0.1148 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| -Log MIC (functional) | = 4.034 ug ml-1 | Minimum inhibitory concentration of the compound was determined against Aspergillus niger | ChEMBL. | 15686890 |
| -Log MIC (functional) | = 4.043 ug ml-1 | Minimum inhibitory concentration of the compound was determined against Candida albicans | ChEMBL. | 15686890 |
| -Log MIC (functional) | = 4.115 ug ml-1 | Minimum inhibitory concentration of the compound was determined against Bacillus subtilis | ChEMBL. | 15686890 |
| -Log MIC (functional) | = 4.179 ug ml-1 | Minimum inhibitory concentration of the compound was determined against Staphylococcus aureus | ChEMBL. | 15686890 |
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: CHEMBL360135
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.