Detailed information for compound 333586

Basic information

Technical information
  • TDR Targets ID: 333586
  • Name: 5-oxo-N-(3-phenylpropyl)-6,11-dihydroindeno[1 ,2-c]isoquinoline-9-sulfonamide
  • MW: 430.519 | Formula: C25H22N2O3S
  • H donors: 2 H acceptors: 4 LogP: 5.02 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1nc2c3ccc(cc3Cc2c2c1cccc2)S(=O)(=O)NCCCc1ccccc1
  • InChi: 1S/C25H22N2O3S/c28-25-22-11-5-4-10-21(22)23-16-18-15-19(12-13-20(18)24(23)27-25)31(29,30)26-14-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-13,15,26H,6,9,14,16H2,(H,27,28)
  • InChiKey: ZTYWVCHIDFIIME-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-keto-N-(3-phenylpropyl)-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens poly (ADP-ribose) polymerase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi WGR domain containing protein Get druggable targets OG5_128423 All targets in OG5_128423
Entamoeba histolytica poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus multilocularis poly (ADP ribose) polymerase 1 Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly adp ribose polymerase 2 Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma mansoni poly [ADP-ribose] polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus WGR domain containing protein Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma congolense poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 2, putative Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma brucei gambiense poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 2, putative Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma mansoni poly [ADP-ribose] polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Neospora caninum hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 2-A, putative Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum ko:K00774 NAD ADP-ribosyltransferase [EC2.4.2.30], putative Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly ADP ribose polymerase 1 Get druggable targets OG5_128423 All targets in OG5_128423
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Entamoeba histolytica hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma brucei poly(adp-ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Brugia malayi WGR domain containing protein Get druggable targets OG5_128423 All targets in OG5_128423
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus multilocularis poly (adp ribose) polymerase 2 Get druggable targets OG5_128423 All targets in OG5_128423
Loa Loa (eye worm) poly(ADP-ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus multilocularis poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 1, putative Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma mansoni poly [ADP-ribose] polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 1, putative Get druggable targets OG5_128423 All targets in OG5_128423
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
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0073 0.2515 0.2515
Trypanosoma brucei unspecified product 0.0028 0.0081 0.0081
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0773 0.0773
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0073 0.2515 0.2515
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0073 0.2515 0.2515
Loa Loa (eye worm) hypothetical protein 0.0053 0.1422 0.1422
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.1422 0.1422
Trypanosoma brucei hexokinase, putative 0.0085 0.3141 0.3141
Trichomonas vaginalis glutathione reductase, putative 0.0073 0.2515 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0073 0.2515 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0068 0.2242 0.2242
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0773 0.0773
Trichomonas vaginalis mercuric reductase, putative 0.0073 0.2515 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.2242 0.2242
Plasmodium vivax thioredoxin reductase, putative 0.0211 1 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0041 0.0773 0.0073
Leishmania major DNA polymerase eta, putative 0.0068 0.2242 0.2242
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0073 0.2515 0.2515
Trypanosoma brucei hexokinase 0.0085 0.3141 0.3141
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0773 0.0773
Echinococcus granulosus dna polymerase eta 0.0068 0.2242 0.2237
Trypanosoma brucei DNA polymerase eta, putative 0.0068 0.2242 0.2242
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0095 0.3715 0.3375
Echinococcus multilocularis geminin 0.018 0.8321 0.8194
Brugia malayi Thioredoxin reductase 0.0211 1 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0041 0.0773 0.0275
Loa Loa (eye worm) hypothetical protein 0.0095 0.3715 0.3715
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0041 0.0773 0.0766
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0174 0.7954 1
Trypanosoma cruzi DNA polymerase eta, putative 0.004 0.0706 0.0706
Brugia malayi Hexokinase family protein 0.0085 0.3141 0.3141
Loa Loa (eye worm) poly(ADP-ribose) polymerase 0.0068 0.2253 0.2253
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0073 0.2515 0.2111
Entamoeba histolytica deoxycytidyl transferase, putative 0.0041 0.0773 0.0963
Trypanosoma brucei unspecified product 0.0028 0.0081 0.0081
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0073 0.2515 0.5
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0073 0.2515 0.1888
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0073 0.2515 0.2515
Brugia malayi WGR domain containing protein 0.0095 0.3715 0.3715
Echinococcus granulosus poly ADP ribose polymerase 1 0.0174 0.7954 0.7952
Echinococcus granulosus WGR domain containing protein 0.0054 0.1468 0.1462
Trypanosoma cruzi DNA polymerase eta, putative 0.0068 0.2242 0.2242
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0773 0.0773
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0073 0.2515 0.2515
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0174 0.7954 0.7799
Loa Loa (eye worm) hexokinase type II 0.0085 0.3141 0.3141
Treponema pallidum hexokinase (hxk) 0.0085 0.3141 1
Schistosoma mansoni hypothetical protein 0.018 0.8321 0.8231
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0073 0.2515 0.1948
Brugia malayi Hexokinase family protein 0.0053 0.1429 0.1429
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0073 0.2515 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0773 0.0773
Loa Loa (eye worm) hexokinase 0.0053 0.1429 0.1429
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0211 1 1
Echinococcus granulosus hexokinase 0.0085 0.3141 0.3136
Echinococcus multilocularis hexokinase 0.0085 0.3141 0.2621
Echinococcus granulosus poly (ADP ribose) polymerase 0.0054 0.1468 0.1462
Plasmodium falciparum glutathione reductase 0.0073 0.2515 0.2515
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0073 0.2515 0.1888
Toxoplasma gondii hexokinase 0.0085 0.3141 0.3141
Trypanosoma brucei DNA polymerase kappa, putative 0.0028 0.0081 0.0081
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0073 0.2515 0.2515
Trypanosoma brucei DNA polymerase kappa, putative 0.0028 0.0081 0.0081
Schistosoma mansoni DNA polymerase eta 0.0068 0.2242 0.1824
Plasmodium falciparum glutathione reductase 0.0211 1 1
Echinococcus granulosus poly adp ribose polymerase 2 0.0095 0.3715 0.371
Echinococcus multilocularis hexokinase type 2 0.0085 0.3141 0.2621
Echinococcus granulosus hexokinase 0.0085 0.3141 0.3136
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0512 0.0512
Plasmodium falciparum thioredoxin reductase 0.0211 1 1
Entamoeba histolytica hexokinase 1 0.0085 0.3141 0.3944
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0773 0.0773
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0095 0.3715 0.3715
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0773 0.0773
Brugia malayi WGR domain containing protein 0.0174 0.7954 0.7954
Onchocerca volvulus 0.0085 0.3141 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0054 0.1462 0.1462
Loa Loa (eye worm) hexokinase 0.0085 0.3141 0.3141
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0073 0.2515 0.2515
Echinococcus granulosus hexokinase type 2 0.0085 0.3141 0.3136
Trypanosoma brucei DNA polymerase kappa, putative 0.0028 0.0081 0.0081
Schistosoma mansoni hypothetical protein 0.018 0.8321 0.8231
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0041 0.0773 0.0773
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0041 0.0773 0.0275
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0073 0.2515 0.2515
Brugia malayi hexokinase 0.0085 0.3141 0.3141
Trypanosoma brucei hexokinase 0.0085 0.3141 0.3141
Leishmania major DNA polymerase eta, putative 0.004 0.0706 0.0706
Schistosoma mansoni hexokinase 0.0085 0.3141 0.2771
Trypanosoma brucei DNA polymerase IV, putative 0.0041 0.0773 0.0773
Onchocerca volvulus 0.0085 0.3141 1
Trypanosoma brucei DNA polymerase IV, putative 0.0041 0.0773 0.0773
Trypanosoma cruzi hexokinase, putative 0.0085 0.3141 0.3141
Echinococcus granulosus hexokinase 0.0085 0.3141 0.3136
Loa Loa (eye worm) hypothetical protein 0.0058 0.168 0.168
Trypanosoma cruzi DNA polymerase kappa, putative 0.0041 0.0773 0.0773
Echinococcus multilocularis dna polymerase kappa 0.0041 0.0773 0.0073
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0095 0.3715 0.3715
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0073 0.2515 0.251
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0073 0.2515 0.2515
Trypanosoma brucei poly(adp-ribose) polymerase 0.0095 0.3715 0.3715
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0073 0.2515 0.2515
Plasmodium vivax hexokinase, putative 0.0085 0.3141 0.3141
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0073 0.2515 0.2515
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0073 0.2515 0.2515
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0773 0.0773
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0174 0.7954 0.7843
Leishmania major hexokinase, putative 0.0085 0.3141 0.3141
Trypanosoma cruzi hexokinase, putative 0.0085 0.3141 0.3141
Trypanosoma cruzi trypanothione reductase, putative 0.0073 0.2515 0.2515
Trypanosoma brucei DNA polymerase IV, putative 0.0041 0.0773 0.0773
Mycobacterium tuberculosis Probable oxidoreductase 0.0073 0.2515 0.1888
Plasmodium vivax glutathione reductase, putative 0.0211 1 1
Echinococcus multilocularis dna polymerase eta 0.0068 0.2242 0.1654
Giardia lamblia NADH oxidase lateral transfer candidate 0.0073 0.2515 1
Onchocerca volvulus 0.0085 0.3141 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0073 0.2515 0.2515
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0073 0.2515 0.2515
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0073 0.2515 1
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.018 0.8322 0.8322
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0041 0.0773 0.0773
Trypanosoma cruzi DNA polymerase kappa, putative 0.0041 0.0773 0.0773
Toxoplasma gondii thioredoxin reductase 0.0211 1 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0007 0.0007
Echinococcus multilocularis hexokinase 0.0085 0.3141 0.2621
Trypanosoma cruzi DNA polymerase kappa, putative 0.0041 0.0773 0.0773
Toxoplasma gondii ImpB/MucB/SamB family protein 0.004 0.0706 0.0706
Entamoeba histolytica hexokinase 2 0.0085 0.3141 0.3944
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0054 0.1462 0.1462
Plasmodium falciparum thioredoxin reductase 0.0073 0.2515 0.2515
Trypanosoma cruzi DNA polymerase kappa, putative 0.0041 0.0773 0.0773
Loa Loa (eye worm) hypothetical protein 0.0132 0.5707 0.5707
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0073 0.2515 0.1888
Leishmania major hexokinase, putative 0.0085 0.3141 0.3141
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0073 0.2515 0.2515
Echinococcus multilocularis thioredoxin glutathione reductase 0.0211 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0073 0.2515 0.2515
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0073 0.2515 1
Loa Loa (eye worm) hexokinase 0.0085 0.3141 0.3141
Plasmodium falciparum hexokinase 0.0085 0.3141 0.3141
Loa Loa (eye worm) hypothetical protein 0.0036 0.0512 0.0512
Leishmania major trypanothione reductase 0.0211 1 1
Echinococcus multilocularis hexokinase 0.0085 0.3141 0.2621
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0073 0.2515 0.2515
Loa Loa (eye worm) hypothetical protein 0.0027 0.0007 0.0007
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0773 0.0773
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0073 0.2515 0.5
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0082 0.3017 0.264
Echinococcus granulosus thioredoxin glutathione reductase 0.0211 1 1
Leishmania major DNA polymerase kappa, putative 0.0041 0.0773 0.0773
Brugia malayi ImpB/MucB/SamB family protein 0.0041 0.0773 0.0773
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0073 0.2515 0.2515
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0095 0.3715 0.3238
Brugia malayi hexokinase type II 0.0027 0.0007 0.0007
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.1422 0.1422
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0073 0.2515 0.2515
Trypanosoma cruzi trypanothione reductase, putative 0.0211 1 1
Loa Loa (eye worm) thioredoxin reductase 0.0211 1 1
Echinococcus granulosus dna polymerase kappa 0.0041 0.0773 0.0766
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0073 0.2515 1
Toxoplasma gondii NADPH-glutathione reductase 0.0073 0.2515 0.2515
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0773 0.0773
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0073 0.2515 0.2515
Loa Loa (eye worm) glutathione reductase 0.0211 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0073 0.2515 0.2515
Trypanosoma brucei unspecified product 0.0041 0.0773 0.0773
Echinococcus granulosus geminin 0.018 0.8321 0.832
Trypanosoma brucei trypanothione reductase 0.0211 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.1422 0.1422

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) uM Effective concentration against poly ADP-ribose polymerase-1 determined using the cell protection assay ChEMBL. 16078828
EC50 (binding) ND 0 uM Effective concentration against poly ADP-ribose polymerase-1 determined using the cell protection assay ChEMBL. 16078828
IC50 (binding) > 3 uM Inhibitory concentration against purified poly ADP-ribose polymerase-1 done in PARP inhibition assay kit ChEMBL. 16078828
IC50 (binding) > 3 uM Inhibitory concentration against purified poly ADP-ribose polymerase-1 done in PARP inhibition assay kit ChEMBL. 16078828

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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