Detailed information for compound 253084

Basic information

Technical information
  • TDR Targets ID: 253084
  • Name: 3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)-2-oxo acetyl]amino]propanoic acid
  • MW: 375.377 | Formula: C21H17N3O4
  • H donors: 4 H acceptors: 4 LogP: 2.92 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(NC(=O)C(=O)c1c[nH]c2c1cccc2)Cc1c[nH]c2c1cccc2
  • InChi: 1S/C21H17N3O4/c25-19(15-11-23-17-8-4-2-6-14(15)17)20(26)24-18(21(27)28)9-12-10-22-16-7-3-1-5-13(12)16/h1-8,10-11,18,22-23H,9H2,(H,24,26)(H,27,28)
  • InChiKey: DOQZXGQHTSGILQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)-2-oxo-acetyl]amino]propanoic acid
  • 3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)-1,2-dioxoethyl]amino]propanoic acid
  • 3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)-2-oxo-ethanoyl]amino]propanoic acid
  • 3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)-2-keto-acetyl]amino]propionic acid
  • NSC608049

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
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0017 0.0082 0.0219
Entamoeba histolytica hypothetical protein 0.0039 0.0781 0.8285
Echinococcus multilocularis GPCR, family 2 0.0017 0.0081 0.0098
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0044 0.0942 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0131 0.3746 0.4518
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0081 0.0098
Entamoeba histolytica hypothetical protein 0.0039 0.0781 0.8285
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0081 0.0081
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0081 0.0081
Schistosoma mansoni hypothetical protein 0.0017 0.0081 0.0098
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0781 0.0942
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.1261 0.1261
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.0082 0.0099
Schistosoma mansoni hypothetical protein 0.0017 0.0081 0.0098
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1119 0.135
Brugia malayi isocitrate dehydrogenase 0.0017 0.0082 0.0082
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1119 0.135
Schistosoma mansoni hypothetical protein 0.0037 0.0715 0.0862
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.0082 0.0099
Echinococcus multilocularis geminin 0.0273 0.829 1
Toxoplasma gondii cathepsin B 0.0046 0.1007 1
Echinococcus granulosus cathepsin b 0.0131 0.3746 0.4518
Trypanosoma brucei cysteine peptidase C (CPC) 0.0046 0.1007 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1119 0.135
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0082 0.0099
Onchocerca volvulus 0.0326 1 1
Brugia malayi Isocitrate dehydrogenase 0.0017 0.0082 0.0082
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0081 0.0098
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0081 0.0098
Loa Loa (eye worm) hypothetical protein 0.0326 1 1
Brugia malayi cathepsin B-like cysteine proteinase 0.0131 0.3746 0.3746
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1119 0.135
Loa Loa (eye worm) hypothetical protein 0.0131 0.3746 0.3746
Schistosoma mansoni hypothetical protein 0.0273 0.829 1
Schistosoma mansoni hypothetical protein 0.0273 0.829 1
Echinococcus granulosus geminin 0.0273 0.829 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0081 0.0081
Giardia lamblia Cathepsin B precursor 0.0046 0.1007 0.5
Entamoeba histolytica hypothetical protein 0.0039 0.0781 0.8285
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.1119 0.1119
Echinococcus granulosus cathepsin b 0.0131 0.3746 0.4518
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.1261 0.1261
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1119 0.135
Echinococcus multilocularis cathepsin b 0.0131 0.3746 0.4518
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0.0082 0.0815
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.1261 0.1261
Brugia malayi hypothetical protein 0.0039 0.0781 0.0781
Schistosoma mansoni hypothetical protein 0.0039 0.0781 0.0942
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0044 0.0942 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0017 0.0082 1
Echinococcus multilocularis cathepsin b 0.0131 0.3746 0.4518
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1119 0.135
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0131 0.3746 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0081 0.0098
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0046 0.1007 1
Giardia lamblia Cathepsin B precursor 0.0046 0.1007 0.5
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0046 0.1007 0.2688
Loa Loa (eye worm) hypothetical protein 0.0037 0.0715 0.0715
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0082 0.0099
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0131 0.3746 0.4518
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0017 0.0082 0.0815
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0046 0.1007 0.1214
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0082 0.0099
Loa Loa (eye worm) hypothetical protein 0.0044 0.0942 0.0942
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0781 0.0942
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0082 0.0219
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0.0082 0.0815
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0081 0.0081
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0082 0.0815
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.1119 0.1119
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0781 0.0942
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1119 0.135
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0082 0.0815
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0131 0.3746 0.4518
Schistosoma mansoni hypothetical protein 0.0017 0.0081 0.0098
Loa Loa (eye worm) cathepsin B 0.0046 0.1007 0.1007
Loa Loa (eye worm) hypothetical protein 0.0054 0.1261 0.1261
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0017 0.0082 1
Echinococcus granulosus GPCR family 2 0.0017 0.0081 0.0098
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.0082 0.0099
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0.0082 0.5
Entamoeba histolytica hypothetical protein 0.0039 0.0781 0.8285
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.0082 0.0082
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0131 0.3746 0.4518
Giardia lamblia Cathepsin B precursor 0.0046 0.1007 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0715 0.0715
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0046 0.1007 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.0082 0.0099
Schistosoma mansoni hypothetical protein 0.0017 0.0081 0.0098

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 11 % Inhibition of specific [3H]-flunitrazepam binding to benzodiazepine receptor at 250 uM ChEMBL. 2984422
Inhibition (binding) = 11 % Inhibition of specific [3H]-flunitrazepam binding to benzodiazepine receptor at 250 uM ChEMBL. 2984422

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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