Detailed information for compound 1542496

Basic information

Technical information
  • TDR Targets ID: 1542496
  • Name: [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (2S)-4 -hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine -2-carboxylate
  • MW: 475.472 | Formula: C21H21N3O8S
  • H donors: 1 H acceptors: 7 LogP: 1.49 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC1C[C@H](N(C1)S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)OCC(=O)N1CCc2c1cccc2
  • InChi: 1S/C21H21N3O8S/c25-15-11-18(23(12-15)33(30,31)19-8-4-3-7-17(19)24(28)29)21(27)32-13-20(26)22-10-9-14-5-1-2-6-16(14)22/h1-8,15,18,25H,9-13H2/t15?,18-/m0/s1
  • InChiKey: VYWBQHLPMPVAMX-PKHIMPSTSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2-indolin-1-yl-2-oxo-ethyl) (2S)-4-hydroxy-1-(2-nitrophenyl)sulfonyl-pyrrolidine-2-carboxylate
  • (2S)-4-hydroxy-1-(2-nitrophenyl)sulfonyl-2-pyrrolidinecarboxylic acid [2-(1-indolinyl)-2-oxoethyl] ester
  • (2S)-4-hydroxy-1-(2-nitrophenyl)sulfonyl-pyrrolidine-2-carboxylic acid (2-indolin-1-yl-2-keto-ethyl) ester
  • [2-(2,3-dihydroindol-1-yl)-2-oxo-ethyl] (2S)-4-hydroxy-1-(2-nitrophenyl)sulfonyl-pyrrolidine-2-carboxylate
  • T5219554

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0264 1 1
Entamoeba histolytica P-glycoprotein-1 0.0005 0.0064 0.0078
Plasmodium vivax multidrug resistance protein 1, putative 0.0005 0.0064 0.0676
Echinococcus granulosus multidrug resistance protein 1 0.0005 0.0064 0.01
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0152 0.5696 1
Echinococcus granulosus fos transcription factor 0.0005 0.0032 0.005
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0005 0.0064 0.01
Loa Loa (eye worm) hypothetical protein 0.0005 0.0032 0.0013
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0005 0.0064 0.0112
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0005 0.0064 0.0112
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0005 0.0064 0.0112
Brugia malayi bZIP transcription factor family protein 0.0005 0.0032 0.0013
Brugia malayi bZIP transcription factor family protein 0.0005 0.0032 0.0013
Schistosoma mansoni multidrug resistance protein 0.0005 0.0064 0.0086
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1975 0.3087
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0005 0.0064 0.01
Echinococcus granulosus multidrug resistance protein 1 0.0005 0.0064 0.01
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0005 0.0064 0.01
Loa Loa (eye worm) bZIP transcription factor family protein 0.0005 0.0032 0.0013
Trichomonas vaginalis Phospholipase C precursor, putative 0.0004 0.0019 0.0034
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0677 0.1058
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.017 0.6396 1
Schistosoma mansoni jun-related protein 0.0138 0.517 1
Brugia malayi multidrug resistance protein 3 0.0005 0.0064 0.0045
Echinococcus multilocularis cAMP responsive element binding protein 3 0.0005 0.0032 0.005
Schistosoma mansoni fos transcription factor-related 0.0005 0.0032 0.0025
Trichomonas vaginalis ocrl type II inositol 5-phosphatase, putative 0.0004 0.0019 0.0034
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0005 0.0064 0.01
Trichomonas vaginalis sphingomyelinase C 2 precursor, putative 0.0004 0.0019 0.0034
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0677 0.1158
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0677 0.0659
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1975 0.3087
Giardia lamblia Fructose-bisphosphate aldolase 0.0152 0.5696 1
Loa Loa (eye worm) bZIP transcription factor family protein 0.0005 0.0032 0.0013
Loa Loa (eye worm) hypothetical protein 0.0005 0.0061 0.0042
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1975 0.3796
Echinococcus granulosus CCR4 NOT transcription complex subunit 6 0.0004 0.0019 0.003
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0005 0.0064 0.0112
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0005 0.0064 0.01
Schistosoma mansoni camp-response element binding protein 0.0005 0.0032 0.0025
Schistosoma mansoni multidrug resistance protein 0.0005 0.0064 0.0086
Echinococcus multilocularis fos transcription factor 0.0005 0.0032 0.005
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0004 0.0019 0.0034
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0005 0.0064 0.0112
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0005 0.0064 0.01
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0005 0.0064 0.0112
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0677 0.0659
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0005 0.0064 0.0112
Echinococcus granulosus jun protein 0.017 0.6396 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0152 0.5696 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0152 0.5696 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.017 0.6396 1
Trichomonas vaginalis ABC transporter, putative 0.0005 0.0064 0.0112
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0005 0.0064 0.0676
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.0005 0.0064 0.0676
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0005 0.0064 0.0112
Echinococcus multilocularis inositol polyphosphate 5 phosphatase OCRL 1 0.0004 0.0019 0.003
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0152 0.5696 1
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0677 0.1188
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0074 0.2707 1
Loa Loa (eye worm) bZIP transcription factor family protein 0.0005 0.0032 0.0013
Schistosoma mansoni ap endonuclease 0.0021 0.0677 0.1277
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0004 0.0019 0.0034
Echinococcus multilocularis synaptojanin 1 0.0004 0.0019 0.003
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0677 0.1058
Echinococcus multilocularis deoxyribonuclease 1 2 0.0004 0.0019 0.003
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0005 0.0064 0.0112
Loa Loa (eye worm) hypothetical protein 0.0005 0.0064 0.0045
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.0677 0.2446
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0004 0.0019 0.003
Echinococcus multilocularis CCR4 NOT transcription complex subunit 6 0.0004 0.0019 0.003
Trichomonas vaginalis taga, putative 0.0005 0.0064 0.0112
Schistosoma mansoni hypothetical protein 0.0005 0.0032 0.0025
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0005 0.0064 0.0112
Brugia malayi bZIP transcription factor family protein 0.017 0.6396 0.6389
Treponema pallidum fructose-bisphosphate aldolase 0.0152 0.5696 1
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0005 0.0064 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0005 0.0064 0.0112
Schistosoma mansoni ap endonuclease 0.0021 0.0677 0.1277
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0677 1
Trichomonas vaginalis ABC transporter, putative 0.0005 0.0064 0.0112
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1975 0.3796
Echinococcus granulosus cyclic AMP responsive element binding protein 0.0005 0.0032 0.005
Schistosoma mansoni camp-response element binding protein-related 0.0005 0.0032 0.0025
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.0677 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1975 0.3087
Brugia malayi bZIP transcription factor family protein 0.0005 0.0032 0.0013
Schistosoma mansoni smdr2 0.0005 0.0064 0.0086
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0005 0.0064 0.0045
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0005 0.0064 0.0112
Schistosoma mansoni hypothetical protein 0.0138 0.517 1
Brugia malayi hypothetical protein 0.0005 0.0032 0.0013
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0005 0.0032 0.005
Echinococcus multilocularis multidrug resistance protein 1 0.0005 0.0064 0.01
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0.0677 0.1158
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0005 0.0064 0.0112
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0005 0.0064 0.0112
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0074 0.2707 0.5
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0004 0.0019 0.0034
Echinococcus granulosus traf and tnf receptor associated protein 0.0004 0.0019 0.003
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0005 0.0064 0.0165
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0152 0.5696 1
Brugia malayi hypothetical protein 0.0134 0.4991 0.4981
Echinococcus granulosus cyclic AMP dependent transcription factor ATF 6 0.0005 0.0032 0.005
Brugia malayi bZIP transcription factor family protein 0.0005 0.0032 0.0013
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0677 0.1188
Trichomonas vaginalis type IV inositol 5-phosphatase, putative 0.0004 0.0019 0.0034
Echinococcus granulosus synaptojanin 1 0.0004 0.0019 0.003
Trichomonas vaginalis ABC transporter, putative 0.0005 0.0064 0.0112
Echinococcus granulosus inositol polyphosphate 5 phosphatase OCRL 1 0.0004 0.0019 0.003
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1975 0.1959
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0677 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0005 0.0064 0.01
Brugia malayi ABC transporter family protein 0.0005 0.0064 0.0045
Trichomonas vaginalis abcb9, putative 0.0005 0.0064 0.0112
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1975 0.1959
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0005 0.0032 0.005
Echinococcus granulosus expressed protein 0.0005 0.0032 0.005
Schistosoma mansoni multidrug resistance protein 0.0005 0.0064 0.0086
Trichomonas vaginalis ABC transporter, putative 0.0005 0.0064 0.0112
Onchocerca volvulus 0.0005 0.0064 0.0089
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0005 0.0064 0.0112
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0677 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0677 1
Onchocerca volvulus 0.0005 0.0032 0.0026
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0005 0.0064 0.0676
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0005 0.0064 0.0112
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0677 0.5
Schistosoma mansoni camp-response element binding protein-related 0.0005 0.0032 0.0025
Entamoeba histolytica P-glyco protein 6, putative 0.0005 0.0064 0.0078
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1975 0.3087
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0004 0.0019 0.003
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0005 0.0061 0.0096
Onchocerca volvulus 0.0134 0.4991 1
Echinococcus granulosus neutral sphingomyelinase 0.0004 0.0019 0.003
Loa Loa (eye worm) multidrug resistance protein 3 0.0005 0.0064 0.0045
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0152 0.5696 1
Loa Loa (eye worm) hypothetical protein 0.0005 0.0032 0.0013
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0005 0.0064 0.01
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0677 1
Echinococcus multilocularis cyclic AMP dependent transcription factor ATF 6 0.0005 0.0032 0.005
Echinococcus multilocularis expressed protein 0.0005 0.0032 0.005
Trichomonas vaginalis skeletal muscle/kidney enriched inositol 5-phosphatase, putative 0.0004 0.0019 0.0034
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0677 0.1158
Trichomonas vaginalis abcb9, putative 0.0005 0.0064 0.0112
Echinococcus granulosus cAMP responsive element binding protein 3 0.0005 0.0032 0.005
Echinococcus multilocularis jun protein 0.017 0.6396 1
Trichomonas vaginalis type II inositol 5-phosphatase, putative 0.0004 0.0019 0.0034
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0005 0.0064 0.0112
Schistosoma mansoni camp-response element binding protein-related 0.0005 0.0032 0.0025
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0152 0.5696 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1975 0.3796
Leishmania major p-glycoprotein 0.0005 0.0064 0.0676
Loa Loa (eye worm) hypothetical protein 0.0005 0.0064 0.0045
Trichomonas vaginalis abcb9, putative 0.0005 0.0064 0.0112
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0152 0.5696 1
Echinococcus multilocularis cyclic AMP responsive element binding protein 0.0005 0.0032 0.005
Entamoeba histolytica P-glycoprotein 5, putative 0.0005 0.0064 0.0078
Echinococcus multilocularis traf and tnf receptor associated protein 0.0004 0.0019 0.003
Entamoeba histolytica P-glycoprotein-2 0.0005 0.0064 0.0078
Echinococcus granulosus cyclic AMP responsive element binding protein 0.0005 0.0032 0.005
Echinococcus multilocularis neutral sphingomyelinase 0.0004 0.0019 0.003
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0074 0.2707 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0152 0.5696 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0005 0.0064 0.0112
Echinococcus multilocularis multidrug resistance protein 1 0.0005 0.0064 0.01
Echinococcus multilocularis ATP binding cassette sub family B 0.0005 0.0061 0.0096
Echinococcus granulosus multidrug resistance protein 1 0.0005 0.0064 0.01
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0005 0.0064 0.0112
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0005 0.0064 0.0112
Entamoeba histolytica P-glycoprotein-2, putative 0.0005 0.0064 0.0078
Entamoeba histolytica P-glycoprotein-5 0.0005 0.0064 0.0078
Toxoplasma gondii exonuclease III APE 0.0021 0.0677 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0152 0.5696 1
Loa Loa (eye worm) hypothetical protein 0.0166 0.6217 0.621
Plasmodium falciparum multidrug resistance protein 1 0.0005 0.0064 0.0676
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0005 0.0064 0.01
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0005 0.0064 0.0112
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0005 0.0064 0.0112
Entamoeba histolytica P-glycoprotein-2 0.0005 0.0064 0.0078

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.4125 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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