Detailed information for compound 1195199

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.445 | Formula: C17H22N4O5S
  • H donors: 3 H acceptors: 6 LogP: 1.23 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)[C@H](NS(=O)(=O)c1c(C)cc(cc1C)C)CNC(=O)c1ccnn1C
  • InChi: 1S/C17H22N4O5S/c1-10-7-11(2)15(12(3)8-10)27(25,26)20-13(17(23)24)9-18-16(22)14-5-6-19-21(14)4/h5-8,13,20H,9H2,1-4H3,(H,18,22)(H,23,24)/t13-/m1/s1
  • InChiKey: VMVJIFRMZYAOTM-CYBMUJFWSA-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 integrin, alpha V Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) integrin alpha pat-2 Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus multilocularis integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
Brugia malayi Integrin alpha pat-2 precursor Get druggable targets OG5_129341 All targets in OG5_129341
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus granulosus integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum ko:K06476 integrin alpha 2B, putative Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma mansoni integrin alpha Get druggable targets OG5_129341 All targets in OG5_129341

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis integrin alpha ps integrin, alpha V 1002 aa 908 aa 22.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi glutaminase DH11.1 0.0278 0.9761 1
Mycobacterium ulcerans glutaminase 0.0278 0.9761 1
Echinococcus multilocularis integrin alpha ps 0.004 0.0773 0.1677
Loa Loa (eye worm) hepatopoietin HPO2 0.0035 0.0594 0.0594
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0102 0.3116 0.3116
Echinococcus multilocularis integrin alpha ps 0.0083 0.2397 0.5199
Echinococcus granulosus integrin alpha 3 0.0142 0.461 1
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative 0.0035 0.0594 1
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0035 0.0594 1
Loa Loa (eye worm) hypothetical protein 0.014 0.454 0.454
Schistosoma mansoni integrin alpha 0.0185 0.6234 0.6386
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0035 0.0594 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0 0.5
Toxoplasma gondii Erv1 / Alr family protein 0.0035 0.0594 1
Echinococcus granulosus FAD linked sulfhydryl oxidase ALR 0.0035 0.0594 0.1289
Echinococcus multilocularis integrin alpha 3 0.0142 0.461 1
Schistosoma mansoni integrin alpha-ps 0.0043 0.0902 0.0924
Brugia malayi Integrin alpha cytoplasmic region family protein 0.014 0.454 0.4651
Trichomonas vaginalis glutaminase, putative 0.0278 0.9761 1
Loa Loa (eye worm) glutaminase 2 0.0278 0.9761 0.9761
Echinococcus granulosus integrin alpha ps 0.004 0.0773 0.1677
Trypanosoma brucei ERV/ALR sulfhydryl oxidase domain-containing protein 0.0035 0.0594 1
Trypanosoma cruzi ERV/ALR sulfhydryl oxidase domain-containing protein 0.0035 0.0594 1
Brugia malayi Augmenter of liver regeneration 0.0035 0.0594 0.0609
Loa Loa (eye worm) glutaminase 0.0278 0.9761 0.9761
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0145 0.4739 0.4739
Echinococcus multilocularis integrin alpha ps 0.0083 0.2397 0.5199
Echinococcus multilocularis FAD linked sulfhydryl oxidase ALR 0.0035 0.0594 0.1289
Loa Loa (eye worm) hypothetical protein 0.0043 0.0902 0.0902
Echinococcus granulosus integrin alpha ps 0.0083 0.2397 0.5199
Schistosoma mansoni hypothetical protein 0.004 0.0773 0.0792
Toxoplasma gondii Erv1 / Alr family protein 0.0035 0.0594 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0773 0.0773
Brugia malayi Integrin alpha pat-2 precursor 0.0185 0.6234 0.6386
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0 0.5
Leishmania major hypothetical protein, conserved 0.0035 0.0594 1
Plasmodium vivax FAD-linked sulfhydryl oxidase ERV1, putative 0.0035 0.0594 1
Schistosoma mansoni glutaminase 0.0278 0.9761 1
Schistosoma mansoni integrin alpha-ps 0.0083 0.2397 0.2455

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11 nM Inhibition of fibrinogen binding to alphavbeta3 integrin ChEMBL. 19574045

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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