Detailed information for compound 1253007

Basic information

Technical information
  • TDR Targets ID: 1253007
  • Name: (2R)-5-(diaminomethylideneamino)-N-[2-[[(2S)- 5-(diaminomethylideneamino)-1-oxopentan-2-yl] amino]-2-oxoethyl]-2-(phenylmethylsulfonylami no)pentanamide
  • MW: 525.625 | Formula: C21H35N9O5S
  • H donors: 7 H acceptors: 5 LogP: -1.8 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C[C@@H](NC(=O)CNC(=O)[C@H](NS(=O)(=O)Cc1ccccc1)CCCNC(=N)N)CCCNC(=N)N
  • InChi: 1S/C21H35N9O5S/c22-20(23)26-10-4-8-16(13-31)29-18(32)12-28-19(33)17(9-5-11-27-21(24)25)30-36(34,35)14-15-6-2-1-3-7-15/h1-3,6-7,13,16-17,30H,4-5,8-12,14H2,(H,28,33)(H,29,32)(H4,22,23,26)(H4,24,25,27)/t16-,17+/m0/s1
  • InChiKey: TYXLHQSDADSIAB-DLBZAZTESA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R)-N-[2-[[(1S)-1-formyl-4-guanidino-butyl]amino]-2-oxo-ethyl]-5-guanidino-2-(phenylmethylsulfonylamino)pentanamide
  • (2R)-N-[2-[[(1S)-1-formyl-4-guanidinobutyl]amino]-2-oxoethyl]-5-guanidino-2-(phenylmethylsulfonylamino)pentanamide
  • (2R)-2-(benzylsulfonylamino)-N-[2-[[(1S)-1-formyl-4-guanidino-butyl]amino]-2-keto-ethyl]-5-guanidino-valeramide
  • (2R)-5-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-pentan-2-yl]amino]-2-oxo-ethyl]-2-(phenylmethylsulfonylamino)pentanamide

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
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 1 1
Schistosoma mansoni glutamate receptor kainate 0.0041 0.0634 0.1584
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0062 0.1341 0.2808
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0062 0.1341 0.2808
Trichomonas vaginalis sucrase-isomaltase, putative 0.0036 0.0481 0.0481
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0105 0.2787 0.6187
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 1 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0163 0.4774 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0481 0.0481
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0806 0.1689
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0062 0.1341 0.2808
Brugia malayi Glycosyl hydrolases family 31 protein 0.0036 0.0481 0.1008
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0481 1
Echinococcus granulosus glutamate receptor subunit protein glur 0.0041 0.0634 0.1329
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0806 0.1689
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0155 0.4505 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0806 0.2012
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 1 1
Echinococcus granulosus glutamate receptor 2 0.0062 0.1341 0.2808
Schistosoma mansoni glutamate receptor kainate 0.0041 0.0634 0.1584
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0105 0.2787 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0062 0.1341 0.3346
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0481 0.0481
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0481 0.0481
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0062 0.1341 0.2808
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0041 0.0634 0.1329
Treponema pallidum fructose-bisphosphate aldolase 0.0318 1 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0481 0.0481
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0155 0.4505 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0036 0.0481 0.1008
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 1 1
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0105 0.2787 0.6187
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0481 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0806 0.1689
Schistosoma mansoni ATP-binding cassette transporter 0.0041 0.0634 0.1584
Echinococcus granulosus glutamate NMDA receptor subunit 0.0041 0.0634 0.1329
Schistosoma mansoni glutamate receptor kainate 0.0041 0.0634 0.1584
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0806 0.2012
Schistosoma mansoni glutamate receptor AMPA 0.0041 0.0634 0.1584
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 1 1
Schistosoma mansoni alpha-glucosidase 0.0141 0.4006 1
Chlamydia trachomatis glutamine binding protein 0.0105 0.2787 0.5
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0155 0.4505 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 1 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0036 0.0481 0.1008
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0806 0.1689
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0806 0.2012
Echinococcus multilocularis lysosomal alpha glucosidase 0.0163 0.4774 1
Echinococcus multilocularis Ribosomal protein S1, RNA binding domain 0.0041 0.0634 0.1329
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0318 1 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0481 0.0481
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0806 0.1689
Echinococcus multilocularis neutral alpha glucosidase AB 0.0036 0.0481 0.1008
Echinococcus multilocularis nmda type glutamate receptor 0.0145 0.4165 0.8723
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0481 0.0481
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0062 0.1341 0.2808
Schistosoma mansoni alpha-glucosidase 0.0141 0.4006 1
Schistosoma mansoni alpha glucosidase 0.0036 0.0481 0.1202
Schistosoma mansoni glutamate receptor NMDA 0.0041 0.0634 0.1584
Trichomonas vaginalis maltase-glucoamylase, putative 0.0036 0.0481 0.0481
Echinococcus granulosus nmda type glutamate receptor 0.0145 0.4165 0.8723
Echinococcus multilocularis lysosomal alpha glucosidase 0.0163 0.4774 1
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0041 0.0634 0.1329
Giardia lamblia Fructose-bisphosphate aldolase 0.0318 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0062 0.1341 0.2808
Schistosoma mansoni hypothetical protein 0.0041 0.0634 0.1584
Brugia malayi Glutamate receptor 2 precursor 0.0041 0.0634 0.1329
Leishmania major alpha glucosidase II subunit, putative 0.0036 0.0481 1
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0041 0.0634 0.1329
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0481 0.0481
Echinococcus multilocularis glutamate receptor 2 0.0062 0.1341 0.2808
Trypanosoma brucei glucosidase, putative 0.0036 0.0481 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0145 0.4165 0.8723
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 1 1
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0041 0.0634 0.1329
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0318 1 1
Loa Loa (eye worm) glutamate receptor 1 0.0041 0.0634 0.1329
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0481 0.0481
Echinococcus multilocularis NMDA receptor 0.0041 0.0634 0.1329
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0036 0.0481 0.5
Loa Loa (eye worm) glutamate receptor 2 0.0041 0.0634 0.1329
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0481 0.0481
Schistosoma mansoni glutamate receptor AMPA 0.0041 0.0634 0.1584
Brugia malayi Glutamate receptor 1 precursor 0.0041 0.0634 0.1329
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0163 0.4774 1
Echinococcus multilocularis glutamate receptor 2 0.0041 0.0634 0.1329
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0806 0.1689
Onchocerca volvulus 0.0094 0.2448 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0163 0.4774 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0062 0.1341 0.2808
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0062 0.1341 0.2808
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0041 0.0634 0.1329
Echinococcus granulosus Ribosomal protein S1 RNA binding domain 0.0041 0.0634 0.1329

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 15 nM Inhibition of factor 10a ChEMBL. 20503967

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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