Detailed information for compound 1459332

Basic information

Technical information
  • TDR Targets ID: 1459332
  • Name: 2,3-dihydroindol-1-yl-(1-quinolin-8-ylsulfony lpyrrolidin-2-yl)methanone
  • MW: 407.485 | Formula: C22H21N3O3S
  • H donors: 0 H acceptors: 4 LogP: 2.98 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCCN1S(=O)(=O)c1cccc2c1nccc2)N1CCc2c1cccc2
  • InChi: 1S/C22H21N3O3S/c26-22(24-15-12-16-6-1-2-9-18(16)24)19-10-5-14-25(19)29(27,28)20-11-3-7-17-8-4-13-23-21(17)20/h1-4,6-9,11,13,19H,5,10,12,14-15H2
  • InChiKey: COWAPCOOPGSRHY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • indolin-1-yl-[1-(8-quinolylsulfonyl)pyrrolidin-2-yl]methanone
  • 1-indolinyl-[1-(8-quinolylsulfonyl)-2-pyrrolidinyl]methanone
  • SMR000096022
  • ChemDiv2_007066
  • IDI1_005781
  • MLS000119083

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Schistosoma mansoni Thioredoxin glutathione reductase Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL 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
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Thioredoxin glutathione reductase   598 aa 533 aa 50.8 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin glutathione reductase   598 aa 555 aa 33.5 %
Neospora caninum hypothetical protein Thioredoxin glutathione reductase   598 aa 485 aa 30.5 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 521 aa 21.5 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin glutathione reductase   598 aa 513 aa 25.0 %
Neospora caninum glutathione reductase, putative Thioredoxin glutathione reductase   598 aa 532 aa 34.6 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 518 aa 22.0 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin glutathione reductase   598 aa 537 aa 24.2 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin glutathione reductase   598 aa 512 aa 28.3 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 538 aa 25.3 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0092 0.5346 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.6367 0.8342
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0092 0.5346 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.7371 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0092 0.5346 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0049 0.1585 0.1071
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0092 0.5346 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.1134 0.2121
Onchocerca volvulus 0.0092 0.5346 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0092 0.5346 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.1134 0.2121
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0092 0.5346 0.4751
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.1368 0.0557
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0092 0.5346 0.4751
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0092 0.5346 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0049 0.1585 0.0509
Brugia malayi Steroid receptor seven-up type 2 0.0092 0.5346 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.5346 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0092 0.5346 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0044 0.1134 0.2121
Echinococcus granulosus FTZ F1 alpha 0.0092 0.5346 1
Leishmania major trypanothione reductase 0.0046 0.1316 1
Brugia malayi nuclear receptor NHR-67 0.0044 0.1134 0.2121
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0049 0.1585 0.2964
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0092 0.5346 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.1134 0.2121
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0092 0.5346 0.4751
Loa Loa (eye worm) hypothetical protein 0.0092 0.5346 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0092 0.5346 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.5346 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.6367 0.8342
Echinococcus multilocularis ecdysone induced protein 78C 0.0092 0.5346 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0092 0.5346 1
Echinococcus granulosus ecdysone induced protein 78C 0.0092 0.5346 1
Brugia malayi Nuclear hormone receptor-like 1 0.0049 0.1585 0.2964
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0092 0.5346 1
Loa Loa (eye worm) glutathione reductase 0.0046 0.1316 0.2461
Brugia malayi ecdysteroid receptor 0.0092 0.5346 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0092 0.5346 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.1585 0.2964
Brugia malayi hypothetical protein 0.0049 0.1585 0.2964
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.7371 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0092 0.5346 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.6367 0.8342
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0092 0.5346 1
Loa Loa (eye worm) DR-78 0.0044 0.1134 0.2121
Mycobacterium tuberculosis Probable reductase 0.0104 0.6367 0.8342
Loa Loa (eye worm) hypothetical protein 0.0049 0.1585 0.2964
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0092 0.5346 1
Toxoplasma gondii thioredoxin reductase 0.0046 0.1316 1
Brugia malayi Nuclear hormone receptor E75 0.0044 0.1134 0.2121
Brugia malayi glutathione reductase 0.0046 0.1316 0.2461
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0092 0.5346 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0044 0.1134 0.2121
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0044 0.1134 0.2121
Loa Loa (eye worm) hypothetical protein 0.0049 0.1585 0.2964
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0092 0.5346 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0092 0.5346 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.1134 0.2121
Loa Loa (eye worm) hypothetical protein 0.0044 0.1134 0.2121
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0092 0.5346 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0092 0.5346 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0049 0.1585 0.0509
Loa Loa (eye worm) hypothetical protein 0.0049 0.1585 0.2964
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.1316 1
Brugia malayi nuclear hormone receptor 0.0092 0.5346 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0092 0.5346 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.5346 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0092 0.5346 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0092 0.5346 0.4751
Schistosoma mansoni steroid hormone receptor ad4bp 0.0092 0.5346 0.4751
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0092 0.5346 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.1368 0.0557
Schistosoma mansoni thyroid hormone receptor 0.0092 0.5346 0.4751
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0092 0.5346 1
Echinococcus multilocularis FTZ F1 alpha 0.0092 0.5346 1
Brugia malayi hypothetical protein 0.0044 0.1134 0.2121
Loa Loa (eye worm) hypothetical protein 0.0049 0.1585 0.2964
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.6367 0.8342
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0092 0.5346 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0049 0.1585 0.1071
Brugia malayi Nuclear hormone receptor E75 0.0044 0.1134 0.2121
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.1316 0.2461
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0092 0.5346 1
Trypanosoma brucei trypanothione reductase 0.0046 0.1316 1
Loa Loa (eye worm) steroid hormone receptor 0.0092 0.5346 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.1134 0.2121
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0092 0.5346 1
Schistosoma mansoni RAR-like nuclear receptor 0.0092 0.5346 0.4751
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.6367 0.8342
Loa Loa (eye worm) hypothetical protein 0.0092 0.5346 1
Schistosoma mansoni thyroid hormone receptor 0.0092 0.5346 0.4751
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0092 0.5346 1
Brugia malayi hypothetical protein 0.0049 0.1585 0.2964
Echinococcus multilocularis thyroid hormone receptor alpha 0.0092 0.5346 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0092 0.5346 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0044 0.1134 0.2121
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0092 0.5346 1
Brugia malayi nuclear hormone receptor family member odr-7 0.0044 0.1134 0.2121
Loa Loa (eye worm) nuclear hormone receptor 0.0044 0.1134 0.2121
Loa Loa (eye worm) hypothetical protein 0.0044 0.1134 0.2121
Schistosoma mansoni coup transcription factor 0.0092 0.5346 0.4751
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0092 0.5346 1
Schistosoma mansoni retinoic acid receptor RXR 0.0092 0.5346 0.4751
Brugia malayi nuclear receptor NHR-88 0.0092 0.5346 1
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.1316 1
Brugia malayi Nuclear hormone receptor-like 1 0.0049 0.1585 0.2964
Loa Loa (eye worm) hypothetical protein 0.0044 0.1134 0.2121
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.7371 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.5346 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0092 0.5346 1
Brugia malayi nuclear receptor RXR 0.0049 0.1585 0.2964
Brugia malayi steroid hormone receptor 0.0092 0.5346 1
Schistosoma mansoni nuclear hormone receptor 0.0092 0.5346 0.4751
Brugia malayi Thioredoxin reductase 0.0046 0.1316 0.2461
Brugia malayi nuclear receptor NHR-88 0.0044 0.1134 0.2121
Loa Loa (eye worm) hypothetical protein 0.0092 0.5346 1
Plasmodium vivax glutathione reductase, putative 0.0046 0.1316 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.1134 0.2121
Loa Loa (eye worm) hypothetical protein 0.0044 0.1134 0.2121
Loa Loa (eye worm) hypothetical protein 0.0044 0.1134 0.2121
Brugia malayi hypothetical protein 0.0044 0.1134 0.2121
Brugia malayi Nuclear hormone receptor-like 1 0.0092 0.5346 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0092 0.5346 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0092 0.5346 1
Onchocerca volvulus Bile acid receptor homolog 0.0092 0.5346 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.1134 0.2121
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0092 0.5346 1
Plasmodium falciparum thioredoxin reductase 0.0046 0.1316 1
Brugia malayi ecdysone receptor 0.0044 0.1134 0.2121
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0092 0.5346 0.4751
Brugia malayi nuclear receptor RXR 0.0044 0.1134 0.2121
Loa Loa (eye worm) hypothetical protein 0.0044 0.1134 0.2121
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0092 0.5346 1
Plasmodium falciparum glutathione reductase 0.0046 0.1316 1
Brugia malayi conserved hypotetical protein 0.0044 0.1134 0.2121
Brugia malayi tailless protein 0.0044 0.1134 0.2121
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.7371 1
Brugia malayi nuclear hormone receptor 0.0044 0.1134 0.2121
Brugia malayi orphan nuclear receptor NR2E1 0.0044 0.1134 0.2121
Loa Loa (eye worm) hypothetical protein 0.0092 0.5346 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0092 0.5346 0.4751

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8913 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 112.2018 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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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