Detailed information for compound 223071

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 715.746 | Formula: C24H42IN3O8SSi2
  • H donors: 2 H acceptors: 4 LogP: 3.75 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: NC1=C(I)S(=O)(=O)OC21C(CO[Si](C(C)(C)C)(C)C)OC(C2O[Si](C(C)(C)C)(C)C)n1cc(C)c(=O)[nH]c1=O
  • InChi: 1S/C24H42IN3O8SSi2/c1-14-12-28(21(30)27-19(14)29)20-17(35-39(10,11)23(5,6)7)24(16(26)18(25)37(31,32)36-24)15(34-20)13-33-38(8,9)22(2,3)4/h12,15,17,20H,13,26H2,1-11H3,(H,27,29,30)
  • InChiKey: FVRQVZYPSNYTBT-UHFFFAOYSA-N  


Substructure search Similarity search

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
Toxoplasma gondii phosphorylase family protein 0.0121 0.1682 0.5
Schistosoma mansoni methylthioadenosine phosphorylase 0.0121 0.1682 0.129
Loa Loa (eye worm) uridine phosphorylase 0.0121 0.1682 0.167
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0121 0.1682 0.5
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0172 0.2597 0.11
Echinococcus granulosus purine nucleoside phosphorylase 0.0586 1 1
Mycobacterium tuberculosis Hypothetical protein 0.0121 0.1682 0.1599
Echinococcus granulosus uridine phosphorylase 1 0.0121 0.1682 0.129
Entamoeba histolytica hypothetical protein 0.0121 0.1682 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0586 1 1
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.0121 0.1682 0.5
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxM_2 0.0058 0.0552 0.0541
Treponema pallidum pfs protein (pfs) 0.0121 0.1682 1
Toxoplasma gondii Purine nucleoside phosphorylase 0.0121 0.1682 0.5
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 0.0081 0.0965 0.0955
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0051 0.0425 0.0414
Schistosoma mansoni uridine phosphorylase 0.0121 0.1682 0.129
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0121 0.1682 0.5
Schistosoma mansoni purine nucleoside phosphorylase 0.0586 1 1
Schistosoma mansoni purine nucleoside phosphorylase 0.0586 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0586 1 1
Schistosoma mansoni uridine phosphorylase 0.0121 0.1682 0.129
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 0.0081 0.0965 0.0875
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.0033 0.0099 0.0088
Chlamydia trachomatis AMP nucleosidase 0.0121 0.1682 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0121 0.1682 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0586 1 1
Echinococcus multilocularis methylthioadenosine phosphorylase 0.0121 0.1682 0.129
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0121 0.1682 0.5
Treponema pallidum uridine phosphorylase (udp) 0.0121 0.1682 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0586 1 1
Treponema pallidum hypothetical protein 0.0028 0.0012 0.0069
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.0586 1 1
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.0465 0.7828 0.7726
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.0121 0.1682 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0121 0.1682 0.5
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.0033 0.0099 0.0088
Mycobacterium ulcerans purine nucleoside phosphorylase 0.0586 1 1
Trypanosoma brucei RNA helicase, putative 0.01 0.13 0.7691
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0121 0.1682 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0586 1 1
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0121 0.1682 0.5
Leishmania major methylthioadenosine phosphorylase, putative 0.0121 0.1682 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0586 1 1
Mycobacterium ulcerans carbon monoxide dehydrogenase 0.0114 0.1555 0.1545
Trypanosoma brucei uridine phosphorylase 0.0121 0.1682 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0586 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0586 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0465 0.7828 0.7726
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.0586 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0465 0.7828 0.7726
Leishmania major nucleoside phosphorylase-like protein 0.0121 0.1682 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0121 0.1682 0.5
Plasmodium falciparum purine nucleoside phosphorylase 0.0121 0.1682 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0121 0.1682 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0121 0.1682 0.1599
Echinococcus granulosus methylthioadenosine phosphorylase 0.0121 0.1682 0.129
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0081 0.0965 0.0955
Echinococcus granulosus purine nucleoside phosphorylase 0.0586 1 1
Trichomonas vaginalis aldehyde oxidase, putative 0.0172 0.2597 0.11
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.0586 1 1
Mycobacterium ulcerans carbon monoxyde dehydrogenase medium chain CoxM 0.0058 0.0552 0.0541
Echinococcus granulosus purine nucleoside phosphorylase 0.0586 1 1
Schistosoma mansoni methylthioadenosine phosphorylase 0.0121 0.1682 0.129
Mycobacterium ulcerans bifunctional Mta/Sah nucleosidase Mtn 0.0121 0.1682 0.1672
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (medium chain) 0.0058 0.0552 0.0457
Mycobacterium tuberculosis Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase 0.0121 0.1682 0.1599
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0121 0.1682 0.5
Loa Loa (eye worm) hypothetical protein 0.0465 0.7828 1
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.0121 0.1682 0.167
Echinococcus granulosus purine nucleoside phosphorylase 0.0586 1 1
Echinococcus multilocularis uridine phosphorylase 1 0.0121 0.1682 0.129
Echinococcus multilocularis purine nucleoside phosphorylase 0.0586 1 1
Toxoplasma gondii phosphorylase family protein 0.0121 0.1682 0.5
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0121 0.1682 0.5
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.0121 0.1682 1
Brugia malayi uridine phosphorylase family protein 0.0121 0.1682 0.129
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.0586 1 1
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.0586 1 1
Schistosoma mansoni hypothetical protein 0.01 0.13 0.089
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0172 0.2597 0.11
Mycobacterium ulcerans 5'-methylthioadenosine phosphorylase 0.0121 0.1682 0.1672
Echinococcus granulosus purine nucleoside phosphorylase 0.0586 1 1
Brugia malayi MTAP 0.0121 0.1682 0.129
Schistosoma mansoni methylthioadenosine phosphorylase 0.0121 0.1682 0.129

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 4 uM Cytostatic concentration required to inhibit CEM cell proliferation by 50% ChEMBL. 12190315
CC50 (functional) = 4.3 uM Cytotoxic concentration required to inhibit MT-4 cell proliferation by 50% ChEMBL. 12190315
EC50 (functional) = 0.06 uM Effective concentration required to inhibit HIV-1 induced cytopathicity in CEM cell culture by 50%. ChEMBL. 12190315
EC50 (functional) = 0.12 uM Effective concentration required to inhibit HIV-1 induced cytopathicity in MT-4 cell culture by 50%. ChEMBL. 12190315
EC50 (functional) > 2 uM Effective concentration required to inhibit HIV-2 induced cytopathicity in MT-4 cell culture by 50%. ChEMBL. 12190315
EC50 (functional) > 2 uM Effective concentration required to inhibit HIV-2 induced cytopathicity in CEM cell culture by 50%. ChEMBL. 12190315

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.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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