Detailed information for compound 353955

Basic information

Technical information
  • TDR Targets ID: 353955
  • Name: 2-[(1S,4R,7S,10S)-4,7-dibenzyl-10-[3-(diamino methylideneamino)propyl]-2,5,8,11,14-pentaoxo -7-(trifluoromethyl)-3,6,9,12,15-pentazacyclo pentadec-1-yl]acetic acid
  • MW: 690.67 | Formula: C31H37F3N8O7
  • H donors: 8 H acceptors: 7 LogP: 0.76 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@](NC(=O)[C@H](NC1=O)Cc1ccccc1)(Cc1ccccc1)C(F)(F)F
  • InChi: 1S/C31H37F3N8O7/c32-31(33,34)30(16-19-10-5-2-6-11-19)28(49)41-20(12-7-13-37-29(35)36)25(46)38-17-23(43)39-22(15-24(44)45)26(47)40-21(27(48)42-30)14-18-8-3-1-4-9-18/h1-6,8-11,20-22H,7,12-17H2,(H,38,46)(H,39,43)(H,40,47)(H,41,49)(H,42,48)(H,44,45)(H4,35,36,37)/t20-,21+,22-,30-/m0/s1
  • InChiKey: QAYABLFYSHKUBR-QKFZZCAYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(1S,4R,7S,10S)-4,7-dibenzyl-10-(3-guanidinopropyl)-2,5,8,11,14-pentaoxo-7-(trifluoromethyl)-3,6,9,12,15-pentazacyclopentadec-1-yl]acetic acid
  • 2-[(1S,4R,7S,10S)-10-[3-[bis(azanyl)methylideneamino]propyl]-2,5,8,11,14-pentaoxo-4,7-bis(phenylmethyl)-7-(trifluoromethyl)-3,6,9,12,15-pentazacyclopentadec-1-yl]ethanoic acid
  • 2-[(1S,4R,7S,10S)-4,7-dibenzyl-10-(3-guanidinopropyl)-2,5,8,11,14-pentaketo-7-(trifluoromethyl)-3,6,9,12,15-pentazacyclopentadec-1-yl]acetic acid
  • 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-5,8-bis(phenylmethyl)-8-(trifluoromethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
  • 2-[(2S,5R,8S,11S)-11-(3-guanidinopropyl)-3,6,9,12,15-pentaoxo-5,8-bis(phenylmethyl)-8-(trifluoromethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
  • 2-[(2S,5R,8S,11S)-5,8-bis(benzyl)-11-(3-guanidinopropyl)-3,6,9,12,15-pentaketo-8-(trifluoromethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
  • 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-5,8-bis(phenylmethyl)-8-(trifluoromethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]ethanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens integrin, beta 3 (platelet glycoprotein IIIa, antigen CD61) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Integrin beta pat-3 precursor Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum Integrin beta-PS precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma mansoni integrin beta subunit Get druggable targets OG5_127959 All targets in OG5_127959
Loa Loa (eye worm) integrin beta-2 Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum Integrin beta-3 precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum ko:K06464 integrin beta 2, putative Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus granulosus integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus multilocularis integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
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
Schistosoma mansoni peroxidasin 0.0836 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.0836 1 1
Loa Loa (eye worm) hypothetical protein 0.0836 1 1
Echinococcus multilocularis peroxidasin 0.0836 1 1
Loa Loa (eye worm) hypothetical protein 0.0836 1 1
Brugia malayi Blistered cuticle protein 3 0.0836 1 1
Brugia malayi Animal haem peroxidase family protein 0.0836 1 1
Echinococcus granulosus peroxidasin 0.0836 1 1
Echinococcus granulosus casein kinase I alpha 0.0608 0.3674 0.0255
Loa Loa (eye worm) hypothetical protein 0.0836 1 1
Trypanosoma cruzi casein kinase, putative 0.0608 0.3674 1
Trichomonas vaginalis CK1 family protein kinase 0.0608 0.3674 0.5
Onchocerca volvulus Peroxidasin homolog 0.0836 1 1
Plasmodium falciparum casein kinase 1 0.0608 0.3674 0.5
Giardia lamblia Kinase, CK1 Casein kinase 0.0608 0.3674 0.5
Onchocerca volvulus Peroxidasin homolog 0.0836 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0836 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0836 1 1
Loa Loa (eye worm) hypothetical protein 0.0836 1 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0836 1 1
Leishmania major casein kinase, putative 0.0608 0.3674 0.5
Loa Loa (eye worm) hypothetical protein 0.0836 1 1
Loa Loa (eye worm) hypothetical protein 0.0836 1 1
Echinococcus multilocularis casein kinase I delta 0.0608 0.3674 0.0255
Loa Loa (eye worm) hypothetical protein 0.0836 1 1
Onchocerca volvulus 0.0836 1 1
Echinococcus multilocularis casein kinase I alpha 0.0608 0.3674 0.0255
Echinococcus multilocularis casein kinase I delta 0.0608 0.3674 0.0255
Plasmodium vivax casein kinase 1, putative 0.0608 0.3674 0.5
Brugia malayi Animal haem peroxidase family protein 0.0836 1 1
Echinococcus granulosus casein kinase I delta 0.0608 0.3674 0.0255
Onchocerca volvulus 0.0836 1 1
Loa Loa (eye worm) integrin beta-2 0.0817 0.9493 0.9199
Schistosoma mansoni peroxidasin 0.0836 1 1
Trypanosoma cruzi casein kinase, delta isoform, putative 0.0608 0.3674 1
Loa Loa (eye worm) hypothetical protein 0.0836 1 1
Loa Loa (eye worm) hypothetical protein 0.0836 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0836 1 1
Trypanosoma cruzi casein kinase, putative 0.0608 0.3674 1
Schistosoma mansoni protein kinase 0.0608 0.3674 0.3674
Trichomonas vaginalis CK1 family protein kinase 0.0608 0.3674 0.5
Loa Loa (eye worm) hypothetical protein 0.0836 1 1
Brugia malayi Animal haem peroxidase family protein 0.0836 1 1
Trypanosoma cruzi casein kinase, putative 0.0608 0.3674 1
Onchocerca volvulus 0.0836 1 1
Toxoplasma gondii casein kinase I 0.0608 0.3674 0.5
Entamoeba histolytica casein kinase, putative 0.0608 0.3674 0.5
Brugia malayi Peroxidasin 0.0836 1 1
Onchocerca volvulus Peroxidase homolog 0.0836 1 1
Brugia malayi Integrin beta pat-3 precursor 0.0817 0.9493 0.9199
Schistosoma mansoni serine/threonine protein kinase 0.0608 0.3674 0.3674
Trypanosoma brucei casein kinase I, isoform 2 0.0608 0.3674 0.5
Onchocerca volvulus Dual oxidase homolog 0.0836 1 1
Echinococcus granulosus casein kinase i 0.0608 0.3674 0.0255
Loa Loa (eye worm) hypothetical protein 0.0836 1 1
Echinococcus multilocularis casein kinase i 0.0608 0.3674 0.0255
Echinococcus granulosus casein kinase I delta 0.0608 0.3674 0.0255
Echinococcus granulosus casein kinase I alpha 0.0608 0.3674 0.0255
Trypanosoma cruzi casein kinase, putative 0.0608 0.3674 1
Trichomonas vaginalis CK1 family protein kinase 0.0608 0.3674 0.5
Onchocerca volvulus 0.0608 0.3674 0.0312
Loa Loa (eye worm) hypothetical protein 0.0836 1 1
Loa Loa (eye worm) hypothetical protein 0.0836 1 1
Brugia malayi Animal haem peroxidase family protein 0.0836 1 1
Echinococcus multilocularis casein kinase I alpha 0.0608 0.3674 0.0255
Onchocerca volvulus Peroxidase homolog 0.0836 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0836 1 1
Loa Loa (eye worm) hypothetical protein 0.0836 1 1
Trypanosoma cruzi casein kinase, putative 0.0608 0.3674 1
Brugia malayi Animal haem peroxidase family protein 0.0836 1 1
Echinococcus granulosus casein kinase I alpha 0.0608 0.3674 0.0255
Entamoeba histolytica casein kinase 1, putative 0.0608 0.3674 0.5
Echinococcus multilocularis casein kinase I alpha 0.0608 0.3674 0.0255

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 35.5 nM Displacement of [125I]echistatin from AlphaVbeta3 integrin receptor ChEMBL. 16509596
IC50 (binding) = 35.5 nM Displacement of [125I]echistatin from AlphaVbeta3 integrin receptor ChEMBL. 16509596

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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