Detailed information for compound 1735611

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.161 | Formula: C12H15IN2O7
  • H donors: 3 H acceptors: 5 LogP: -1.15 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(I)cc(=O)[nH]c1=O
  • InChi: 1S/C12H15IN2O7/c1-2-8(17)21-4-5-9(18)10(19)11(22-5)15-6(13)3-7(16)14-12(15)20/h3,5,9-11,18-19H,2,4H2,1H3,(H,14,16,20)/t5-,9-,10-,11-/m1/s1
  • InChiKey: OUSIHZBGWCRYGL-VVFBATEQSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0003 0.0003
Trichomonas vaginalis glucosylceramidase, putative 0.0165 0.1992 0.6425
Trichomonas vaginalis glucosylceramidase, putative 0.0165 0.1992 0.6425
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0003 0.0003
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0003 0.0003
Brugia malayi Carboxylesterase family protein 0.0133 0.1575 0.1587
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0.0003 0.0016
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0003 0.0003
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0133 0.1575 0.5079
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0173 0.1099
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0003 0.0003
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0173 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0173 0.1099
Echinococcus multilocularis protein dispatched 1 0.0047 0.0479 0.0479
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.2106 0.6792
Loa Loa (eye worm) hypothetical protein 0.001 0.0003 0.0003
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0112 0.0113
Echinococcus granulosus acetylcholinesterase 0.0785 0.9926 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0003 0.0003
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0133 0.1575 0.1587
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0133 0.1575 1
Echinococcus granulosus para nitrobenzyl esterase 0.0133 0.1575 0.1587
Loa Loa (eye worm) carboxylesterase 0.0785 0.9926 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0098 0.1125 0.1134
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0003 0.0003
Brugia malayi Carboxylesterase family protein 0.0133 0.1575 0.1587
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0785 0.9926 1
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0252 0.3101 0.3124
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0003 0.0003
Mycobacterium tuberculosis Carboxylesterase LipT 0.0133 0.1575 1
Echinococcus multilocularis acetylcholinesterase 0.0785 0.9926 0.9926
Loa Loa (eye worm) hypothetical protein 0.001 0.0003 0.0003
Brugia malayi ecdysteroid receptor 0.001 0.0003 0.0003
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0.0098 0.8782
Loa Loa (eye worm) hypothetical protein 0.0133 0.1575 0.1587
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0003 0.0003
Schistosoma mansoni patched 1 0.0041 0.0405 0.0408
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0.00000034704 0.0000011191
Loa Loa (eye worm) hypothetical protein 0.0017 0.0098 0.0099
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0017 0.0098 0.0099
Brugia malayi Carboxylesterase family protein 0.0133 0.1575 0.1587
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0133 0.1575 0.1587
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0112 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0003 0.0003
Trichomonas vaginalis glucosylceramidase, putative 0.0252 0.3101 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0173 0.1565
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0003 0.0003
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0252 0.3101 0.3124
Brugia malayi steroid hormone receptor 0.001 0.0003 0.0003
Brugia malayi Niemann-Pick C1 protein precursor 0.0096 0.1106 0.1114
Echinococcus granulosus sterol regulatory element binding protein 0.0041 0.0405 0.0408
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0173 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0003 0.0003
Schistosoma mansoni ap endonuclease 0.0018 0.0112 0.0113
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0003 0.0003
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.0173 0.1565
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0003 0.0003
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0096 0.1106 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0098 0.0081
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0112 0.0112
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0173 0.1099
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0003 0.0003
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0041 0.0405 0.0408
Mycobacterium ulcerans carboxylesterase, LipT 0.0133 0.1575 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.1106 0.1114
Schistosoma mansoni acetylcholinesterase 0.0133 0.1575 0.1587
Toxoplasma gondii exonuclease III APE 0.0018 0.0112 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0112 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0003 0.0003
Echinococcus granulosus BC026374 protein S09 family 0.0133 0.1575 0.1587
Schistosoma mansoni hypothetical protein 0.004 0.0386 0.0388
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0405 0.1304
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0173 0.0174
Loa Loa (eye worm) hypothetical protein 0.0017 0.0098 0.0099
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0003 0.0003
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0133 0.1575 0.1575
Echinococcus multilocularis para nitrobenzyl esterase 0.0133 0.1575 0.1575
Schistosoma mansoni coup transcription factor 0.001 0.0003 0.0003
Trichomonas vaginalis spcc417.12 protein, putative 0.0133 0.1575 0.5079
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0003 0.0003
Loa Loa (eye worm) carboxylesterase 0.0133 0.1575 0.1587
Echinococcus granulosus Niemann Pick C1 protein 0.0096 0.1106 0.1114
Echinococcus granulosus Protein patched homolog 1 0.0041 0.0405 0.0408
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0173 0.1565
Echinococcus multilocularis neuroligin 0.0133 0.1575 0.1575
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0003 0.0003
Schistosoma mansoni gliotactin 0.0133 0.1575 0.1587
Schistosoma mansoni hypothetical protein 0.004 0.0386 0.0388
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0041 0.0405 0.0408
Loa Loa (eye worm) hypothetical protein 0.0785 0.9926 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0133 0.1575 0.1587
Loa Loa (eye worm) acetylcholinesterase 1 0.0785 0.9926 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0003 0.0003
Trichomonas vaginalis glucosylceramidase, putative 0.0165 0.1992 0.6425
Brugia malayi nuclear receptor NHR-88 0.001 0.0003 0.0003
Brugia malayi nuclear hormone receptor 0.001 0.0003 0.0003
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0112 1
Brugia malayi Carboxylesterase family protein 0.0785 0.9926 1
Schistosoma mansoni hypothetical protein 0.004 0.0386 0.0388
Onchocerca volvulus 0.0133 0.1575 0.7905
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0003 0.0003
Schistosoma mansoni thyroid hormone receptor 0.001 0.0003 0.0003
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0017 0.0098 0.0099
Schistosoma mansoni nuclear hormone receptor 0.001 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.001 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0023 0.0173 0.0174
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0003 0.0003
Schistosoma mansoni chromosome transmission fidelity factor 0.001 0.00000034704 0.00000034963
Echinococcus multilocularis Niemann Pick C1 protein 0.0137 0.1634 0.1634
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0112 0.0113
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0133 0.1575 0.1587
Loa Loa (eye worm) hypothetical protein 0.0785 0.9926 1
Trichomonas vaginalis glucosylceramidase, putative 0.0252 0.3101 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.1575 0.1587
Echinococcus multilocularis carboxylesterase 5A 0.0785 0.9926 0.9926
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0003 0.0003
Echinococcus multilocularis expressed conserved protein 0.009 0.1032 0.1032
Loa Loa (eye worm) hypothetical protein 0.0051 0.0523 0.0527
Onchocerca volvulus 0.0133 0.1575 0.7905
Echinococcus granulosus expressed conserved protein 0.009 0.1032 0.1039
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0133 0.1575 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0112 0.071
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0173 0.0584
Plasmodium falciparum acyl-CoA synthetase 0.0017 0.0098 0.8782
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0112 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0112 0.0113
Trichomonas vaginalis glucosylceramidase, putative 0.0165 0.1992 0.6425
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0133 0.1575 0.1587
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0003 0.0003
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0003 0.0003
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0003 0.0003
Trichomonas vaginalis glucosylceramidase, putative 0.0252 0.3101 1
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0003 0.0003
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.001 0.00000034704 0.0000031374
Echinococcus multilocularis BC026374 protein (S09 family) 0.0133 0.1575 0.1575
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0173 1
Schistosoma mansoni hypothetical protein 0.004 0.0386 0.0388
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0003 0.0003
Schistosoma mansoni ap endonuclease 0.0018 0.0112 0.0113
Echinococcus multilocularis acetylcholinesterase 0.0785 0.9926 0.9926
Loa Loa (eye worm) hypothetical protein 0.0133 0.1575 0.1587
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0133 0.1575 0.1587
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0.0003 0.0016
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0003 0.0003
Trichomonas vaginalis glucosylceramidase, putative 0.0165 0.1992 0.6425
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0003 0.0003
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.2106 0.6792
Echinococcus multilocularis replication factor c subunit 1 0.001 0.00000034704 0.00000034704
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0003 0.0003
Echinococcus granulosus carboxylesterase 5A 0.0785 0.9926 1
Trichomonas vaginalis glucosylceramidase, putative 0.0165 0.1992 0.6425
Echinococcus multilocularis Niemann Pick C1 protein 0.0096 0.1106 0.1106
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0003 0.0003
Onchocerca volvulus Bile acid receptor homolog 0.001 0.0003 0.0016
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0173 1
Trichomonas vaginalis replication factor C large subunit, putative 0.001 0.00000034704 0.0000011191
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0098 1
Trichomonas vaginalis glucosylceramidase, putative 0.0252 0.3101 1
Onchocerca volvulus 0.0133 0.1575 0.7905
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0003 0.0003
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0003 0.0003
Brugia malayi Carboxylesterase family protein 0.0133 0.1575 0.1587
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0112 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0003 0.0003
Onchocerca volvulus 0.0133 0.1575 0.7905
Loa Loa (eye worm) hypothetical protein 0.001 0.0003 0.0003
Brugia malayi Carboxylesterase family protein 0.0785 0.9926 1
Echinococcus multilocularis protein patched 0.0041 0.0405 0.0405
Loa Loa (eye worm) hypothetical protein 0.0023 0.0173 0.0174
Brugia malayi CHE-14 protein 0.0041 0.0405 0.0408
Loa Loa (eye worm) hypothetical protein 0.0023 0.0173 0.0174
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0003 0.0003
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0003 0.0003
Echinococcus granulosus FTZ F1 alpha 0.001 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0017 0.0098 0.0099
Onchocerca volvulus 0.001 0.0003 0.0016
Echinococcus granulosus Niemann Pick C1 protein 0.0137 0.1634 0.1646
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0003 0.0003
Schistosoma mansoni BC026374 protein (S09 family) 0.0133 0.1575 0.1587
Loa Loa (eye worm) hypothetical protein 0.001 0.0003 0.0003
Onchocerca volvulus Glucosylceramidase homolog 0.0165 0.1992 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0112 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0173 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0003 0.0003
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0173 0.1099
Trichomonas vaginalis glucosylceramidase, putative 0.0252 0.3101 1
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0003 0.0003
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0003 0.0003
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0112 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0173 0.1099
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0003 0.0003
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0003 0.0003
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0173 0.1099
Loa Loa (eye worm) carboxylesterase 0.0133 0.1575 0.1587
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0173 0.0584
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0112 1
Schistosoma mansoni thyroid hormone receptor 0.001 0.0003 0.0003
Echinococcus granulosus acetylcholinesterase 0.0785 0.9926 1
Mycobacterium ulcerans hypothetical protein 0.0023 0.0173 0.1099
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0112 0.0361
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0133 0.1575 0.1587
Trichomonas vaginalis glucosylceramidase, putative 0.0252 0.3101 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0041 0.0405 0.0405
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0003 0.0003
Brugia malayi hypothetical protein 0.0133 0.1575 0.1587
Trichomonas vaginalis glucosylceramidase, putative 0.0165 0.1992 0.6425
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0.00000034704 0.0000011191
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0003 0.0003
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0173 0.0174
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0173 0.1099
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0003 0.0003
Echinococcus granulosus neuroligin 0.0133 0.1575 0.1587
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0173 0.0174
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0017 0.0098 0.0624
Onchocerca volvulus 0.0023 0.0173 0.0869
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0003 0.0003
Echinococcus granulosus replication factor c subunit 1 0.001 0.00000034704 0.00000034963
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0112 0.1011
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0112 0.0173
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0112 0.0361
Loa Loa (eye worm) hypothetical protein 0.0133 0.1575 0.1587
Onchocerca volvulus 0.0133 0.1575 0.7905
Loa Loa (eye worm) hypothetical protein 0.0133 0.1575 0.1587
Loa Loa (eye worm) hypothetical protein 0.001 0.0003 0.0003

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antimalarial activity against Plasmodium chabaudi chabaudi infected in mouse assessed as reduction in parasitemia at 7.1 mg/day administered as infusion on days 4 to 6 ChEMBL. 23410043

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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