Detailed information for compound 153290

Basic information

Technical information
  • TDR Targets ID: 153290
  • Name: ethyl 1-[(4-carbamimidoylphenyl)methyl]indole -2-carboxylate
  • MW: 321.373 | Formula: C19H19N3O2
  • H donors: 1 H acceptors: 1 LogP: 3.11 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1cc2c(n1Cc1ccc(cc1)C(=N)N)cccc2
  • InChi: 1S/C19H19N3O2/c1-2-24-19(23)17-11-15-5-3-4-6-16(15)22(17)12-13-7-9-14(10-8-13)18(20)21/h3-11H,2,12H2,1H3,(H3,20,21)
  • InChiKey: SOWAPWGRVVBDOR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[(4-carbamimidoylphenyl)methyl]-2-indolecarboxylic acid ethyl ester
  • 1-(4-amidinobenzyl)indole-2-carboxylic acid ethyl ester

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus multilocularis lipoxygenase domain containing protein 0.0019 0.0109 0.0147
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0062 0.2129 1
Echinococcus granulosus sterol regulatory element binding protein 0.0055 0.1771 0.3217
Echinococcus multilocularis thyroid hormone receptor alpha 0.0133 0.5461 1
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0133 0.5442 0.9965
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.004 0.1097 0.2009
Loa Loa (eye worm) hypothetical protein 0.0141 0.5808 0.6685
Brugia malayi PAS domain containing protein 0.0048 0.146 0.168
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0078 0.2844 0.5167
Echinococcus multilocularis protein dispatched 1 0.0055 0.1771 0.3206
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0133 0.5442 1
Schistosoma mansoni ap endonuclease 0.0018 0.0067 0.0124
Echinococcus multilocularis lipoxygenase domain containing protein 0.0019 0.0109 0.0147
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0133 0.5442 1
Loa Loa (eye worm) doublecortin family protein 0.0019 0.0109 0.0126
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0563 0.103
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0062 0.2104 0.3819
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0563 0.103
Brugia malayi Pre-SET motif family protein 0.0202 0.8689 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0055 0.1771 0.3206
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0133 0.5442 1
Loa Loa (eye worm) hypoxia-induced factor 1 0.0149 0.619 0.7124
Echinococcus granulosus Niemann Pick C1 protein 0.0055 0.1771 0.3217
Echinococcus multilocularis transfer RNA-Lys 0.0036 0.0873 0.1553
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0563 0.0981
Loa Loa (eye worm) hypothetical protein 0.0133 0.5465 0.629
Schistosoma mansoni atypical protein kinase C 0.0018 0.003 0.0054
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0133 0.5442 0.6263
Brugia malayi Cytochrome P450 family protein 0.0022 0.0252 0.029
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0067 0.0078
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0062 0.2129 0.2076
Schistosoma mansoni lipoxygenase 0.0054 0.1743 0.3191
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0563 0.103
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0055 0.1771 0.2038
Echinococcus multilocularis RUN 0.0019 0.0109 0.0147
Onchocerca volvulus Matrix metalloproteinase homolog 0.0038 0.0972 0.0972
Mycobacterium ulcerans hydrolase 0.0021 0.0174 0.0295
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0067 0.0078
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0067 0.5
Mycobacterium leprae PROBABLE HYDROLASE 0.0021 0.0174 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.0109 0.0126
Brugia malayi CHE-14 protein 0.0055 0.1771 0.2038
Loa Loa (eye worm) hypothetical protein 0.0055 0.1771 0.2038
Onchocerca volvulus 0.0029 0.0563 0.0563
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0021 0.0174 0.02
Brugia malayi NADH-ubiquinone oxidoreductase 51 kDa subunit, mitochondrial precursor 0.0078 0.2844 0.3273
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0513 0.0892
Brugia malayi bHLH-PAS transcription factor 0.0036 0.0873 0.1005
Leishmania major NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0078 0.2844 0.5167
Schistosoma mansoni serine/threonine protein kinase 0.0018 0.003 0.0054
Onchocerca volvulus 0.0019 0.0109 0.0109
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0563 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.5465 0.629
Loa Loa (eye worm) hypothetical protein 0.0161 0.6777 0.7799
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0062 0.2104 0.3832
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain F) NuoF (NADH-ubiquinone oxidoreductase chain F) 0.0078 0.2844 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0054 0.1743 0.3165
Onchocerca volvulus 0.0024 0.0334 0.0334
Schistosoma mansoni hypothetical protein 0.005 0.156 0.2856
Loa Loa (eye worm) NADH-ubiquinone oxidoreductase 51 kDa subunit 0.0078 0.2844 0.3273
Schistosoma mansoni hypothetical protein 0.0024 0.0334 0.0611
Plasmodium vivax SET domain protein, putative 0.0029 0.0563 1
Loa Loa (eye worm) matrixin family protein 0.0038 0.0972 0.1119
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0067 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0062 0.2129 0.2076
Schistosoma mansoni rab6-interacting 0.0019 0.0109 0.02
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial, putative 0.0078 0.2844 0.5167
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0563 0.103
Loa Loa (eye worm) hypothetical protein 0.0144 0.595 0.6848
Loa Loa (eye worm) hypothetical protein 0.0019 0.0109 0.0126
Echinococcus granulosus lipoxygenase domain containing protein 0.0019 0.0109 0.0147
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0018 0.003 0.0034
Plasmodium falciparum LCCL domain-containing protein 0.0019 0.0109 1
Schistosoma mansoni hypothetical protein 0.0123 0.4996 0.9148
Mycobacterium ulcerans putative regulatory protein 0.0036 0.0873 0.1583
Trichomonas vaginalis conserved hypothetical protein 0.0055 0.1771 0.1715
Onchocerca volvulus 0.0036 0.0873 0.0873
Echinococcus granulosus Polycystic kidney disease protein 0.0019 0.0109 0.0147
Echinococcus multilocularis sterol regulatory element binding protein 0.0055 0.1771 0.3206
Echinococcus granulosus single minded 2 0.0036 0.0873 0.1558
Schistosoma mansoni polycystin 1-related 0.0019 0.0109 0.02
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0133 0.5442 0.9965
Brugia malayi hypothetical protein 0.0161 0.6777 0.7799
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase I subunit F 0.0078 0.2844 1
Schistosoma mansoni NADH-ubiquinone oxidoreductase 0.0078 0.2844 0.5208
Onchocerca volvulus 0.0133 0.5465 0.5465
Plasmodium vivax multidomain scavenger receptor, putative 0.0019 0.0109 0.0846
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial 0.0078 0.2844 0.5167
Schistosoma mansoni aryl hydrocarbon receptor 0.0048 0.146 0.2673
Schistosoma mansoni serine/threonine protein kinase 0.0018 0.003 0.0054
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0202 0.8689 1
Schistosoma mansoni single-minded 0.0048 0.146 0.2673
Loa Loa (eye worm) hypothetical protein 0.0029 0.0563 0.0648
Loa Loa (eye worm) hypothetical protein 0.0021 0.0174 0.02
Echinococcus granulosus Protein patched homolog 1 0.0055 0.1771 0.3217
Schistosoma mansoni thyroid hormone receptor 0.0133 0.5461 1
Mycobacterium ulcerans NADH dehydrogenase I subunit F 0.0078 0.2844 0.5215
Echinococcus multilocularis protein patched 0.0055 0.1771 0.3206
Schistosoma mansoni patched 1 0.0055 0.1771 0.3243
Loa Loa (eye worm) matrixin family protein 0.0041 0.1132 0.1302
Brugia malayi hypoxia-induced factor 1 0.0149 0.619 0.7124
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0563 0.0985
Brugia malayi protein kinase C II. 0.0018 0.003 0.0034
Loa Loa (eye worm) hypothetical protein 0.0133 0.5465 0.629
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0123 0.4996 0.9176
Loa Loa (eye worm) hypothetical protein 0.0133 0.5442 0.6263
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0021 0.0174 0.0566
Onchocerca volvulus Matrilysin homolog 0.0038 0.0972 0.0972
Schistosoma mansoni thyroid hormone receptor 0.0133 0.5461 1
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0133 0.5442 1
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0078 0.2844 0.2796
Brugia malayi Hemopexin family protein 0.0024 0.0334 0.0384
Brugia malayi Pre-SET motif family protein 0.0029 0.0563 0.0648
Schistosoma mansoni lipoxygenase 0.0019 0.0109 0.02
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0133 0.5442 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0067 0.007
Echinococcus granulosus NADH dehydrogenase ubiquinone flavoprotein 1 0.0078 0.2844 0.52
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0078 0.2844 0.5167
Schistosoma mansoni rab6-interacting 0.0019 0.0109 0.02
Echinococcus granulosus RUN 0.0019 0.0109 0.0147
Echinococcus multilocularis NADH dehydrogenase (ubiquinone) flavoprotein 1 0.0078 0.2844 0.5182
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0133 0.5442 1
Trichomonas vaginalis set domain proteins, putative 0.023 1 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0019 0.0109 0.0147
Onchocerca volvulus 0.0019 0.0109 0.0109
Echinococcus multilocularis Polycystic kidney disease protein 0.0019 0.0109 0.0147
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0067 0.0099
Brugia malayi hypothetical protein 0.0019 0.0109 0.0126
Schistosoma mansoni ap endonuclease 0.0018 0.0067 0.0124
Brugia malayi hypothetical protein 0.0019 0.0109 0.0126
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0062 0.2129 0.2076
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0078 0.2844 0.2796
Brugia malayi Doublecortin family protein 0.0019 0.0109 0.0126
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0123 0.4996 0.9144
Loa Loa (eye worm) cytochrome P450 family protein 0.0022 0.0252 0.029
Onchocerca volvulus NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial homolog 0.0042 0.1154 0.1154
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0563 0.0981
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0055 0.1771 0.3243
Brugia malayi Matrixin family protein 0.0041 0.1132 0.1302
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0054 0.1743 0.3154
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0067 0.0069
Schistosoma mansoni serine/threonine protein kinase 0.0018 0.003 0.0054
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0067 0.019
Schistosoma mansoni loxhd1 0.0019 0.0109 0.02
Schistosoma mansoni hypothetical protein 0.0019 0.0109 0.02

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 55000 nM Inhibition of Coagulation factor Xa ChEMBL. 12061878
Ki (binding) = 55000 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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