Detailed information for compound 1037072

Basic information

Technical information
  • TDR Targets ID: 1037072
  • Name: [4-[[[4-bromo-1-[(3-carbamimidoylphenyl)methy l]indole-2-carbonyl]amino]methyl]phenyl]-trim ethylazanium; 2,2,2-trifluoroacetate
  • MW: 632.471 | Formula: C29H29BrF3N5O3
  • H donors: 3 H acceptors: 3 LogP: 5.18 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: [O-]C(=O)C(F)(F)F.O=C(c1cc2c(n1Cc1cccc(c1)C(=N)N)cccc2Br)NCc1ccc(cc1)[N+](C)(C)C
  • InChi: 1S/C27H28BrN5O.C2HF3O2/c1-33(2,3)21-12-10-18(11-13-21)16-31-27(34)25-15-22-23(28)8-5-9-24(22)32(25)17-19-6-4-7-20(14-19)26(29)30;3-2(4,5)1(6)7/h4-15H,16-17H2,1-3H3,(H3-,29,30,31,34);(H,6,7)
  • InChiKey: FASLNNXTZDWXNE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [4-[[[4-bromo-1-[(3-carbamimidoylphenyl)methyl]indole-2-carbonyl]amino]methyl]phenyl]-trimethyl-ammonium; 2,2,2-trifluoroacetate
  • [4-[[[[4-bromo-1-[(3-carbamimidoylphenyl)methyl]-2-indolyl]-oxomethyl]amino]methyl]phenyl]-trimethylammonium; 2,2,2-trifluoroacetate
  • [4-[[[1-(3-amidinobenzyl)-4-bromo-indole-2-carbonyl]amino]methyl]phenyl]-trimethyl-ammonium; 2,2,2-trifluoroacetate
  • [4-[[[4-bromo-1-[(3-carbamimidoylphenyl)methyl]indol-2-yl]carbonylamino]methyl]phenyl]-trimethyl-azanium; 2,2,2-trifluoroethanoate

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
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0163 0.2533 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0163 0.2533 1
Mycobacterium tuberculosis Probable aminotransferase 0.0455 1 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0065 0.0029 0.5
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0163 0.2533 1
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0455 1 1
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0163 0.2533 1
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0163 0.2533 1
Echinococcus multilocularis ornithine aminotransferase 0.0065 0.0029 1
Schistosoma mansoni dihydroorotate dehydrogenase 0.0163 0.2533 1
Echinococcus multilocularis ornithine aminotransferase 0.0065 0.0029 1
Plasmodium falciparum dihydroorotate dehydrogenase 0.0163 0.2533 1
Leishmania major dihydroorotate dehydrogenase 0.0163 0.2533 0.5
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0455 1 1
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0163 0.2533 1
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0064 0 0.5
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0163 0.2533 0.5
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0163 0.2533 0.2511
Mycobacterium ulcerans hypothetical protein 0.0455 1 1
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0163 0.2533 0.2511
Echinococcus multilocularis Aminotransferase class III 0.0065 0.0029 1
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0065 0.0029 0.0116
Echinococcus granulosus ornithine aminotransferase 0.0065 0.0029 1
Echinococcus granulosus Aminotransferase class III 0.0065 0.0029 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0455 1 1
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0163 0.2533 0.2511
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0163 0.2533 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0163 0.2533 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 24 nM Inhibition of Coagulation factor Xa ChEMBL. 12061878

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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