Detailed information for compound 994086

Basic information

Technical information
  • TDR Targets ID: 994086
  • Name: 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-eth enylphenyl]-5-(2-methylpropylcarbamoyl)benzoi c acid
  • MW: 484.546 | Formula: C28H28N4O4
  • H donors: 4 H acceptors: 4 LogP: 4.26 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=Cc1ccc(c(c1)C(=O)Nc1ccc(cc1)C(=N)N)c1ccc(cc1C(=O)O)C(=O)NCC(C)C
  • InChi: 1S/C28H28N4O4/c1-4-17-5-11-21(23(13-17)27(34)32-20-9-6-18(7-10-20)25(29)30)22-12-8-19(14-24(22)28(35)36)26(33)31-15-16(2)3/h4-14,16H,1,15H2,2-3H3,(H3,29,30)(H,31,33)(H,32,34)(H,35,36)
  • InChiKey: FCTCJAGJUHHZDO-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-vinyl-phenyl]-5-(isobutylcarbamoyl)benzoic acid
  • 2-[2-[[(4-carbamimidoylphenyl)amino]-oxomethyl]-4-vinylphenyl]-5-[(isobutylamino)-oxomethyl]benzoic acid
  • 2-[2-[(4-amidinophenyl)carbamoyl]-4-vinyl-phenyl]-5-(isobutylcarbamoyl)benzoic acid
  • 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens coagulation factor III (thromboplastin, tissue factor) Starlite/ChEMBL References
Homo sapiens coagulation factor VII (serum prothrombin conversion accelerator) References
Homo sapiens coagulation factor II (thrombin) Starlite/ChEMBL References
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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus glycoprotein Antigen 5 coagulation factor VII (serum prothrombin conversion accelerator) 466 aa 384 aa 23.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi hypothetical protein 0.0232 0.0815 0.5
Mycobacterium ulcerans protoporphyrinogen oxidase 0.1764 1 1
Brugia malayi SWIRM domain containing protein 0.0232 0.0815 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0232 0.0815 0.5
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0232 0.0815 0.5
Loa Loa (eye worm) hypothetical protein 0.0232 0.0815 0.5
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.1764 1 1
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0232 0.0815 0.5
Toxoplasma gondii histone lysine-specific demethylase 0.0232 0.0815 0.5
Brugia malayi amine oxidase, flavin-containing family protein 0.0232 0.0815 0.5
Loa Loa (eye worm) hypothetical protein 0.0232 0.0815 0.5
Leishmania major UDP-galactopyranose mutase 0.0232 0.0815 0.5
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.1532 0.8608 1
Plasmodium falciparum protoporphyrinogen oxidase 0.0232 0.0815 0.5
Plasmodium vivax hypothetical protein, conserved 0.0232 0.0815 0.5
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0232 0.0815 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0232 0.0815 0.5
Plasmodium vivax hypothetical protein, conserved 0.0232 0.0815 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0232 0.0815 0.5
Loa Loa (eye worm) hypothetical protein 0.0232 0.0815 0.5
Loa Loa (eye worm) hypothetical protein 0.0232 0.0815 0.5
Onchocerca volvulus 0.0232 0.0815 1
Loa Loa (eye worm) hypothetical protein 0.0232 0.0815 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0232 0.0815 0.5
Echinococcus multilocularis protoporphyrinogen oxidase 0.1764 1 1
Loa Loa (eye worm) hypothetical protein 0.0232 0.0815 0.5
Echinococcus granulosus protoporphyrinogen oxidase 0.1532 0.8608 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.1764 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of plasmin ChEMBL. 19409795
IC50 (binding) = 0.009 nM Inhibition of tissue factor/factor 7a ChEMBL. 19409795
IC50 (binding) = 0.009 uM Inhibition of tissue factor/factor 7a ChEMBL. 19409795
IC50 (binding) = 1.65 uM Inhibition of factor 10a ChEMBL. 19409795
IC50 (binding) = 9.4 uM Inhibition of thrombin ChEMBL. 19409795

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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