Detailed information for compound 1585272

Basic information

Technical information
  • TDR Targets ID: 1585272
  • Name: [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-meth ylsulfanylpyridine-3-carboxylate
  • MW: 328.386 | Formula: C17H16N2O3S
  • H donors: 0 H acceptors: 3 LogP: 2.67 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1ncccc1C(=O)OCC(=O)N1CCc2c1cccc2
  • InChi: 1S/C17H16N2O3S/c1-23-16-13(6-4-9-18-16)17(21)22-11-15(20)19-10-8-12-5-2-3-7-14(12)19/h2-7,9H,8,10-11H2,1H3
  • InChiKey: BNJYDZZZSHUVEX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2-indolin-1-yl-2-oxo-ethyl) 2-methylsulfanylpyridine-3-carboxylate
  • 2-(methylthio)-3-pyridinecarboxylic acid [2-(1-indolinyl)-2-oxoethyl] ester
  • 2-(methylthio)nicotinic acid (2-indolin-1-yl-2-keto-ethyl) ester
  • [2-(2,3-dihydroindol-1-yl)-2-oxo-ethyl] 2-methylsulfanylpyridine-3-carboxylate
  • Oprea1_831118
  • T0508-9776
  • ZINC03525897

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens karyopherin (importin) beta 1 No references
Homo sapiens RAN, member RAS oncogene family No references
Homo sapiens snurportin 1 No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni ran Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma brucei importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Neospora caninum GTP-binding nuclear protein Ran, related Get druggable targets OG5_127514 All targets in OG5_127514
Loa Loa (eye worm) nucleolar RNA-associated protein alpha Get druggable targets OG5_131808 All targets in OG5_131808
Cryptosporidium parvum importin/karyopherin Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania major GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium knowlesi importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus granulosus snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Trypanosoma congolense GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma japonicum Importin subunit beta-1, putative Get druggable targets OG5_127843 All targets in OG5_127843
Theileria parva importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Candida albicans Ran, Ras family GTP-binding protein Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma mansoni importin beta-1 Get druggable targets OG5_127843 All targets in OG5_127843
Trichomonas vaginalis ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Babesia bovis importin beta subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Giardia lamblia GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium berghei GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma mansoni ran Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma brucei gambiense importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma cruzi importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Candida albicans Ran, Ras family GTP-binding protein Get druggable targets OG5_127514 All targets in OG5_127514
Toxoplasma gondii HEAT repeat-containing protein Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus granulosus importin subunit beta 1 Get druggable targets OG5_127843 All targets in OG5_127843
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania braziliensis GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Entamoeba histolytica Ran family GTPase Get druggable targets OG5_127514 All targets in OG5_127514
Candida albicans karyopherin-beta Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium falciparum importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma japonicum Snurportin-1, putative Get druggable targets OG5_131808 All targets in OG5_131808
Echinococcus granulosus GTP binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium yoelii GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Cryptosporidium hominis GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus multilocularis importin subunit beta 1 Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania donovani GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania braziliensis importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Brugia malayi Importin beta-1 subunit Get druggable targets OG5_127843 All targets in OG5_127843
Trichomonas vaginalis Importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma japonicum ko:K07936 GTP-binding nuclear protein Ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma brucei importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei gambiense GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trichomonas vaginalis Importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium knowlesi GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania infantum importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Candida albicans karyopherin-beta Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus multilocularis snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Cryptosporidium hominis importin-beta2 Get druggable targets OG5_127843 All targets in OG5_127843
Theileria parva GTP-binding nuclear protein ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania mexicana importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania major importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania donovani importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma congolense importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Neospora caninum hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Brugia malayi GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium vivax importin-beta 2, putative Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus multilocularis GTP binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma mansoni hypothetical protein Get druggable targets OG5_131808 All targets in OG5_131808
Schistosoma japonicum Importin subunit beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium yoelii importin beta-1 subunit Get druggable targets OG5_127843 All targets in OG5_127843
Cryptosporidium parvum GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Babesia bovis GTP-binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania infantum GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania mexicana GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium berghei importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trichomonas vaginalis importin beta-1, putative Get druggable targets OG5_127843 All targets in OG5_127843
Brugia malayi RNA, U transporter 1 Get druggable targets OG5_131808 All targets in OG5_131808
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 Carboxylesterase family protein 0.0219 0.5556 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0372 1 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0152 0.3604 0.6446
Brugia malayi Carboxylesterase family protein 0.0037 0.0256 0.0349
Echinococcus granulosus carbonic anhydrase 0.0055 0.078 0.06
Schistosoma mansoni carbonic anhydrase-related 0.0055 0.078 0.06
Onchocerca volvulus 0.0037 0.0256 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0219 0.5556 0.5469
Echinococcus granulosus BC026374 protein S09 family 0.0037 0.0256 0.0065
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0037 0.0256 0.5
Echinococcus granulosus carbonic anhydrase 0.0055 0.078 0.06
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0055 0.078 0.1304
Trichomonas vaginalis spcc417.12 protein, putative 0.0037 0.0256 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0192 0.0128
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0152 0.3604 0.6446
Loa Loa (eye worm) hypothetical protein 0.0055 0.078 0.0721
Leishmania major hypothetical protein, conserved 0.003 0.0064 0.0178
Echinococcus multilocularis neuroligin 0.0037 0.0256 0.0065
Echinococcus multilocularis carbonic anhydrase 0.0055 0.078 0.06
Leishmania major carbonic anhydrase-like protein 0.0152 0.3604 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0037 0.0256 0.0065
Schistosoma mansoni carbonic anhydrase 0.0055 0.078 0.06
Loa Loa (eye worm) hypothetical protein 0.0219 0.5556 0.5527
Echinococcus granulosus neuroligin 0.0037 0.0256 0.0065
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0055 0.078 0.0721
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0152 0.3604 0.3479
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0037 0.0256 0.0065
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0219 0.5556 0.5469
Echinococcus granulosus carbonic anhydrase 0.0055 0.078 0.06
Onchocerca volvulus 0.0037 0.0256 0.5
Loa Loa (eye worm) carboxylesterase 0.0037 0.0256 0.0193
Onchocerca volvulus 0.0037 0.0256 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0055 0.078 0.1304
Brugia malayi Carboxylesterase family protein 0.0037 0.0256 0.0349
Trypanosoma brucei carbonic anhydrase-like protein 0.0152 0.3604 1
Echinococcus granulosus acetylcholinesterase 0.0219 0.5556 0.5469
Echinococcus granulosus para nitrobenzyl esterase 0.0037 0.0256 0.0065
Echinococcus multilocularis BC026374 protein (S09 family) 0.0037 0.0256 0.0065
Trypanosoma brucei importin beta-1 subunit, putative 0.0035 0.0192 0.036
Loa Loa (eye worm) hypothetical protein 0.0037 0.0256 0.0193
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0152 0.3604 0.3563
Echinococcus multilocularis acetylcholinesterase 0.0219 0.5556 0.5469
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0152 0.3604 0.3479
Echinococcus multilocularis snurportin 1 0.0372 1 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0152 0.3604 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0037 0.0256 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0055 0.078 0.1304
Echinococcus multilocularis acetylcholinesterase 0.0219 0.5556 0.5469
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0037 0.0256 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0055 0.078 0.1304
Echinococcus multilocularis carbonic anhydrase 0.0055 0.078 0.06
Echinococcus granulosus carboxylesterase 5A 0.0219 0.5556 0.5469
Echinococcus multilocularis carbonic anhydrase 0.0055 0.078 0.06
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0064 0.0178
Schistosoma mansoni neuroligin 3 (S09 family) 0.0037 0.0256 0.0065
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0055 0.078 0.1304
Schistosoma mansoni BC026374 protein (S09 family) 0.0037 0.0256 0.0065
Echinococcus multilocularis carbonic anhydrase II 0.0152 0.3604 0.3479
Trypanosoma brucei importin beta-1 subunit, putative 0.0035 0.0192 0.036
Onchocerca volvulus 0.0037 0.0256 0.5
Echinococcus granulosus carbonic anhydrase II 0.0152 0.3604 0.3479
Schistosoma mansoni carbonic anhydrase-related 0.0055 0.078 0.06
Loa Loa (eye worm) hypothetical protein 0.0037 0.0256 0.0193
Loa Loa (eye worm) carbonic anhydrase 3 0.0152 0.3604 0.3563
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0037 0.0256 0.0065
Loa Loa (eye worm) hypothetical protein 0.0037 0.0256 0.0193
Plasmodium vivax importin-beta 2, putative 0.0035 0.0192 1
Schistosoma mansoni gliotactin 0.0037 0.0256 0.0065
Schistosoma mansoni hypothetical protein 0.0055 0.078 0.06
Echinococcus granulosus acetylcholinesterase 0.0219 0.5556 0.5469
Loa Loa (eye worm) carboxylesterase 0.0037 0.0256 0.0193
Loa Loa (eye worm) hypothetical protein 0.0219 0.5556 0.5527
Brugia malayi Importin beta-1 subunit 0.0035 0.0192 0.0232
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0064 0.0178
Brugia malayi Carboxylesterase family protein 0.0219 0.5556 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0037 0.0256 0.0065
Mycobacterium tuberculosis Carboxylesterase LipT 0.0037 0.0256 0.5
Schistosoma mansoni hypothetical protein 0.0372 1 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0152 0.3604 1
Toxoplasma gondii HEAT repeat-containing protein 0.0035 0.0192 0.1781
Loa Loa (eye worm) hypothetical protein 0.0037 0.0256 0.0193
Loa Loa (eye worm) hypothetical protein 0.0055 0.078 0.0721
Brugia malayi hypothetical protein 0.0037 0.0256 0.0349
Onchocerca volvulus 0.0037 0.0256 0.5
Loa Loa (eye worm) carboxylesterase 0.0219 0.5556 0.5527
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0037 0.0256 0.0065
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0037 0.0256 0.5
Toxoplasma gondii hypothetical protein 0.0055 0.078 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0256 0.0193
Entamoeba histolytica hypothetical protein 0.0028 0 0.5
Brugia malayi Carboxylesterase family protein 0.0037 0.0256 0.0349
Brugia malayi Carboxylesterase family protein 0.0037 0.0256 0.0349
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0037 0.0256 0.0065
Loa Loa (eye worm) acetylcholinesterase 1 0.0219 0.5556 0.5527
Brugia malayi RNA, U transporter 1 0.0099 0.2061 0.3636
Plasmodium falciparum carbonic anhydrase 0.0055 0.078 1
Schistosoma mansoni acetylcholinesterase 0.0037 0.0256 0.0065
Loa Loa (eye worm) hypothetical protein 0.0037 0.0256 0.0193
Plasmodium falciparum importin beta, putative 0.0035 0.0192 0.1781
Loa Loa (eye worm) hypothetical protein 0.0037 0.0256 0.0193
Schistosoma mansoni carbonic anhydrase-related 0.0055 0.078 0.06
Loa Loa (eye worm) hypothetical protein 0.0055 0.078 0.0721

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

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

No literature references available for this target.

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