Detailed information for compound 1549326

Basic information

Technical information
  • TDR Targets ID: 1549326
  • Name: 1-(2-methyl-5-morpholin-4-ylsulfonyl-2,3-dihy droindol-1-yl)propan-1-one
  • MW: 338.422 | Formula: C16H22N2O4S
  • H donors: 0 H acceptors: 3 LogP: 0.99 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(=O)N1C(C)Cc2c1ccc(c2)S(=O)(=O)N1CCOCC1
  • InChi: 1S/C16H22N2O4S/c1-3-16(19)18-12(2)10-13-11-14(4-5-15(13)18)23(20,21)17-6-8-22-9-7-17/h4-5,11-12H,3,6-10H2,1-2H3
  • InChiKey: UBAMLQXAEFZDMP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(2-methyl-5-morpholinosulfonyl-indolin-1-yl)propan-1-one
  • 1-(2-methyl-5-morpholinosulfonyl-1-indolinyl)propan-1-one
  • EU-0025759

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis neuroligin 0.0025 0.018 0.018
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1475 0.1475
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2999 0.2999
Brugia malayi Carboxylesterase family protein 0.0025 0.018 0.018
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Echinococcus granulosus carboxylesterase 5A 0.0148 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0025 0.018 1
Schistosoma mansoni acetylcholinesterase 0.0025 0.018 0.018
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0025 0.018 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2999 0.2999
Echinococcus multilocularis acetylcholinesterase 0.0148 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0025 0.018 0.018
Loa Loa (eye worm) hypothetical protein 0.0025 0.018 0.018
Echinococcus multilocularis acetylcholinesterase 0.0148 1 1
Onchocerca volvulus 0.0025 0.018 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0148 1 1
Loa Loa (eye worm) carboxylesterase 0.0025 0.018 0.018
Loa Loa (eye worm) hypothetical protein 0.0025 0.018 0.018
Echinococcus granulosus para nitrobenzyl esterase 0.0025 0.018 0.018
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0 0.5
Loa Loa (eye worm) carboxylesterase 0.0148 1 1
Echinococcus granulosus acetylcholinesterase 0.0148 1 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.018 0.018
Toxoplasma gondii exonuclease III APE 0.0023 0 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Echinococcus granulosus BC026374 protein S09 family 0.0025 0.018 0.018
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2999 0.2999
Loa Loa (eye worm) hypothetical protein 0.006 0.2999 0.2999
Loa Loa (eye worm) hypothetical protein 0.0025 0.018 0.018
Schistosoma mansoni gliotactin 0.0025 0.018 0.018
Onchocerca volvulus 0.0025 0.018 0.5
Brugia malayi Carboxylesterase family protein 0.0025 0.018 0.018
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0025 0.018 0.018
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0025 0.018 0.018
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0 0.5
Onchocerca volvulus 0.0025 0.018 0.5
Loa Loa (eye worm) carboxylesterase 0.0025 0.018 0.018
Mycobacterium ulcerans carboxylesterase, LipT 0.0025 0.018 1
Loa Loa (eye worm) hypothetical protein 0.0148 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.1475 0.1475
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0148 1 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0025 0.018 0.018
Schistosoma mansoni neuroligin 3 (S09 family) 0.0025 0.018 0.018
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.0025 0.018 0.018
Echinococcus granulosus acetylcholinesterase 0.0148 1 1
Onchocerca volvulus 0.0025 0.018 0.5
Loa Loa (eye worm) hypothetical protein 0.0148 1 1
Brugia malayi Carboxylesterase family protein 0.0148 1 1
Brugia malayi hypothetical protein 0.0025 0.018 0.018
Echinococcus multilocularis BC026374 protein (S09 family) 0.0025 0.018 0.018
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0025 0.018 0.018
Onchocerca volvulus 0.0025 0.018 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0 0.5
Brugia malayi Carboxylesterase family protein 0.0025 0.018 0.018
Loa Loa (eye worm) hypothetical protein 0.0025 0.018 0.018
Loa Loa (eye worm) hypothetical protein 0.0041 0.1475 0.1475
Echinococcus granulosus neuroligin 0.0025 0.018 0.018
Loa Loa (eye worm) hypothetical protein 0.0025 0.018 0.018
Echinococcus multilocularis carboxylesterase 5A 0.0148 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0025 0.018 0.018
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0025 0.018 1
Brugia malayi Carboxylesterase family protein 0.0025 0.018 0.018
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.018 0.018
Mycobacterium tuberculosis Carboxylesterase LipT 0.0025 0.018 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0025 0.018 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0027 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5733 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS for Inducers of the Endoplasmic Reticulum Stress Response (ERSR) in Human Glioma: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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