Detailed information for compound 156569

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 332.138 | Formula: C11H13IN2O2
  • H donors: 1 H acceptors: 1 LogP: 2.52 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[n+]1cc2[nH]ccc2cc1C(=O)OCC.[I-]
  • InChi: 1S/C11H12N2O2.HI/c1-3-15-11(14)10-6-8-4-5-12-9(8)7-13(10)2;/h4-7H,3H2,1-2H3;1H
  • InChiKey: LQUUWBMKOKKDKZ-UHFFFAOYSA-N  


Substructure search Similarity search

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
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.011 0.0648 1
Loa Loa (eye worm) hypothetical protein 0.011 0.0648 0.0662
Trichomonas vaginalis ABC transporter, putative 0.0022 0.0084 0.0521
Echinococcus granulosus multidrug resistance protein 1 0.0022 0.0084 0.0085
Brugia malayi Carboxylesterase family protein 0.0259 0.1603 0.1638
Brugia malayi MH2 domain containing protein 0.0017 0.0049 0.005
Brugia malayi multidrug resistance protein 3 0.0022 0.0084 0.0086
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0022 0.0084 0.0521
Onchocerca volvulus 0.0259 0.1603 0.8155
Entamoeba histolytica P-glycoprotein-1 0.0022 0.0084 1
Echinococcus granulosus para nitrobenzyl esterase 0.0259 0.1603 0.1638
Brugia malayi MH1 domain containing protein 0.0017 0.0049 0.005
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0022 0.0084 0.0085
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0022 0.0084 0.0085
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0.0001 0.0000010783
Echinococcus granulosus smad 0.0017 0.0049 0.0049
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.1564 1 1
Echinococcus multilocularis carboxylesterase 5A 0.153 0.9785 1
Mycobacterium ulcerans monoamine oxidase 0.011 0.0648 0.0647
Loa Loa (eye worm) carboxylesterase 0.0259 0.1603 0.1638
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0022 0.0084 0.0521
Loa Loa (eye worm) hypothetical protein 0.001 0.0001 0.0001
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0259 0.1603 0.1638
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0022 0.0084 0.0085
Loa Loa (eye worm) hypothetical protein 0.011 0.0648 0.0662
Onchocerca volvulus 0.011 0.0648 0.3294
Onchocerca volvulus 0.0259 0.1603 0.8155
Echinococcus granulosus TGF beta signal transducer SmadC 0.0017 0.0049 0.0049
Echinococcus multilocularis mothers against decapentaplegic 5 0.0017 0.0049 0.0049
Schistosoma mansoni smad 0.0017 0.0049 0.0049
Echinococcus multilocularis acetylcholinesterase 0.153 0.9785 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0022 0.0084 0.0521
Mycobacterium ulcerans oxidoreductase 0.011 0.0648 0.0647
Schistosoma mansoni multidrug resistance protein 0.0022 0.0084 0.0085
Echinococcus multilocularis ATP binding cassette sub family B 0.0022 0.0083 0.0084
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0022 0.0084 0.0521
Onchocerca volvulus 0.0259 0.1603 0.8155
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0783 0.4979 0.5088
Loa Loa (eye worm) hypothetical protein 0.0259 0.1603 0.1638
Onchocerca volvulus 0.0259 0.1603 0.8155
Schistosoma mansoni amine oxidase 0.011 0.0648 0.0662
Onchocerca volvulus 0.0259 0.1603 0.8155
Plasmodium falciparum protoporphyrinogen oxidase 0.011 0.0648 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0022 0.0084 0.0085
Echinococcus multilocularis multidrug resistance protein 1 0.0022 0.0084 0.0085
Echinococcus multilocularis multidrug resistance protein 1 0.0016 0.0041 0.0041
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.153 0.9785 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0259 0.1603 0.1638
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0022 0.0084 0.0521
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0259 0.1603 0.1638
Loa Loa (eye worm) hypothetical protein 0.0315 0.1966 0.2009
Echinococcus granulosus acetylcholinesterase 0.153 0.9785 1
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0022 0.0084 0.0086
Brugia malayi Pax transcription activation domain interacting protein 0.001 0.0001 0.0001
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.001 0.0001 0.0001
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0022 0.0084 0.0521
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.1454 0.9292 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0022 0.0084 0.0521
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.001 0.0001 0.5
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0022 0.0083 0.0084
Echinococcus granulosus acetylcholinesterase 0.153 0.9785 1
Echinococcus multilocularis protoporphyrinogen oxidase 0.011 0.0648 0.0662
Brugia malayi amine oxidase, flavin-containing family protein 0.011 0.0648 0.0662
Loa Loa (eye worm) MH1 domain-containing protein 0.0017 0.0049 0.005
Plasmodium vivax hypothetical protein, conserved 0.011 0.0648 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0022 0.0084 0.0521
Loa Loa (eye worm) hypothetical protein 0.011 0.0648 0.0662
Loa Loa (eye worm) hypothetical protein 0.0259 0.1603 0.1638
Entamoeba histolytica P-glycoprotein-2 0.0022 0.0084 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.011 0.0648 0.0662
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0022 0.0084 0.0085
Echinococcus multilocularis para nitrobenzyl esterase 0.0259 0.1603 0.1638
Loa Loa (eye worm) hypothetical protein 0.011 0.0648 0.0662
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0022 0.0084 0.0521
Loa Loa (eye worm) hypothetical protein 0.0259 0.1603 0.1638
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0022 0.0084 0.0521
Echinococcus multilocularis acetylcholinesterase 0.153 0.9785 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0022 0.0084 0.0521
Loa Loa (eye worm) Smad1 0.0017 0.0049 0.005
Echinococcus multilocularis smad 0.0017 0.0049 0.0049
Onchocerca volvulus 0.0315 0.1966 1
Schistosoma mansoni gliotactin 0.0259 0.1603 0.1638
Trichomonas vaginalis taga, putative 0.0022 0.0084 0.0521
Loa Loa (eye worm) hypothetical protein 0.0022 0.0084 0.0086
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0022 0.0084 0.0521
Trypanosoma cruzi UDP-galactopyranose mutase 0.011 0.0648 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0001 0.0001
Brugia malayi hypothetical protein 0.0085 0.0487 0.0498
Echinococcus granulosus lysine specific histone demethylase 1A 0.011 0.0648 0.0662
Loa Loa (eye worm) hypothetical protein 0.001 0.0001 0.0001
Schistosoma mansoni Lysine-specific histone demethylase 1 0.011 0.0648 0.0662
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.001 0.0001 0.5
Echinococcus granulosus multidrug resistance protein 1 0.0016 0.0041 0.0041
Mycobacterium tuberculosis Conserved hypothetical protein 0.011 0.0648 0.0612
Entamoeba histolytica P-glycoprotein 5, putative 0.0022 0.0084 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0022 0.0084 0.0521
Brugia malayi topoisomerase 0.001 0.0001 0.0001
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0017 0.0049 0.0049
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0259 0.1603 0.165
Brugia malayi MH2 domain containing protein 0.0249 0.154 0.1574
Trichomonas vaginalis ABC transporter, putative 0.0022 0.0084 0.0521
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0259 0.1603 1
Brugia malayi hypothetical protein 0.001 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0022 0.0084 0.0086
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0016 0.0041 0.0249
Toxoplasma gondii histone lysine-specific demethylase 0.011 0.0648 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0022 0.0084 0.0521
Loa Loa (eye worm) hypothetical protein 0.153 0.9785 1
Loa Loa (eye worm) transcription factor SMAD2 0.0249 0.154 0.1574
Schistosoma mansoni neuroligin 3 (S09 family) 0.0259 0.1603 0.1638
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0.0001 0.0000010783
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0022 0.0084 0.1291
Plasmodium vivax multidrug resistance protein 1, putative 0.0022 0.0084 0.1291
Treponema pallidum DNA ligase (lig) 0.001 0.0001 0.5
Brugia malayi Carboxylesterase family protein 0.0259 0.1603 0.1638
Loa Loa (eye worm) hypothetical protein 0.153 0.9785 1
Brugia malayi hypothetical protein 0.011 0.0648 0.0662
Echinococcus multilocularis BC026374 protein (S09 family) 0.0259 0.1603 0.1638
Brugia malayi DKFZp564C0469 protein 0.001 0.0001 0.0001
Schistosoma mansoni smad1 5 8 and 0.0017 0.0049 0.0049
Mycobacterium tuberculosis Carboxylesterase LipT 0.0259 0.1603 0.165
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.011 0.0648 0.0662
Schistosoma mansoni smad1 5 8 and 0.0017 0.0049 0.0049
Trichomonas vaginalis abcb9, putative 0.0022 0.0084 0.0521
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0259 0.1603 0.165
Brugia malayi hypothetical protein 0.0315 0.1966 0.2009
Mycobacterium tuberculosis Possible oxidoreductase 0.011 0.0648 0.0612
Schistosoma mansoni eyes absent homolog 0.0085 0.0487 0.0497
Trichomonas vaginalis abcb9, putative 0.0022 0.0084 0.0521
Brugia malayi Carboxylesterase family protein 0.0259 0.1603 0.1638
Leishmania major UDP-galactopyranose mutase 0.011 0.0648 1
Trichomonas vaginalis replication factor C large subunit, putative 0.001 0.0001 0.0000010783
Loa Loa (eye worm) MH2 domain-containing protein 0.0017 0.0049 0.005
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.011 0.0648 1
Loa Loa (eye worm) carboxylesterase 0.153 0.9785 1
Brugia malayi hypothetical protein 0.0259 0.1603 0.1638
Plasmodium vivax hypothetical protein, conserved 0.011 0.0648 1
Loa Loa (eye worm) hypothetical protein 0.011 0.0648 0.0662
Chlamydia trachomatis protoporphyrinogen oxidase 0.011 0.0648 1
Echinococcus multilocularis replication factor c subunit 1 0.001 0.0001 0.00000017659
Echinococcus multilocularis multidrug resistance protein 1 0.0022 0.0084 0.0085
Loa Loa (eye worm) MH2 domain-containing protein 0.0249 0.154 0.1574
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0022 0.0084 0.0521
Brugia malayi Smad1 0.0017 0.0049 0.005
Echinococcus multilocularis neuroligin 0.0259 0.1603 0.1638
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0022 0.0084 0.0521
Schistosoma mansoni multidrug resistance protein 0.0022 0.0084 0.0085
Loa Loa (eye worm) multidrug resistance protein 3 0.0022 0.0084 0.0086
Loa Loa (eye worm) hypothetical protein 0.011 0.0648 0.0662
Trichomonas vaginalis abcb9, putative 0.0022 0.0084 0.0521
Loa Loa (eye worm) hypothetical protein 0.001 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0259 0.1603 0.1638
Plasmodium falciparum multidrug resistance protein 1 0.0022 0.0084 0.1291
Echinococcus granulosus BC026374 protein S09 family 0.0259 0.1603 0.1638
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0022 0.0084 0.0521
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0022 0.0084 0.1291
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.011 0.0648 1
Loa Loa (eye worm) carboxylesterase 0.0259 0.1603 0.1638
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0017 0.0049 0.0049
Brugia malayi ABC transporter family protein 0.0022 0.0084 0.0086
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0022 0.0084 0.0085
Brugia malayi MH1 domain containing protein 0.0017 0.0049 0.005
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0022 0.0084 0.0085
Brugia malayi Carboxylesterase family protein 0.153 0.9785 1
Echinococcus multilocularis 0.011 0.0648 0.0662
Echinococcus granulosus replication factor c subunit 1 0.001 0.0001 0.00000017659
Loa Loa (eye worm) hypothetical protein 0.0022 0.0083 0.0085
Brugia malayi Carboxylesterase family protein 0.0259 0.1603 0.1638
Loa Loa (eye worm) hypothetical protein 0.0259 0.1603 0.1638
Schistosoma mansoni amine oxidase 0.011 0.0648 0.0662
Loa Loa (eye worm) hypothetical protein 0.001 0.0001 0.0001
Entamoeba histolytica P-glycoprotein-5 0.0022 0.0084 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.0487 0.0498
Schistosoma mansoni acetylcholinesterase 0.0259 0.1603 0.1638
Echinococcus granulosus multidrug resistance protein 1 0.0022 0.0084 0.0085
Mycobacterium ulcerans carboxylesterase, LipT 0.0259 0.1603 0.1602
Loa Loa (eye worm) hypothetical protein 0.0085 0.0487 0.0498
Entamoeba histolytica P-glyco protein 6, putative 0.0022 0.0084 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0259 0.1603 1
Echinococcus granulosus multidrug resistance protein 1 0.0016 0.0041 0.0041
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0022 0.0084 0.0521
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.011 0.0648 1
Loa Loa (eye worm) hypothetical protein 0.0259 0.1603 0.1638
Echinococcus granulosus multidrug resistance protein 1 0.0022 0.0084 0.0085
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0022 0.0084 0.0085
Trypanosoma cruzi UDP-galactopyranose mutase 0.011 0.0648 1
Entamoeba histolytica P-glycoprotein-2 0.0022 0.0084 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0022 0.0084 0.0521
Loa Loa (eye worm) hypothetical protein 0.001 0.0001 0.0001
Echinococcus multilocularis Smad4 0.0017 0.0049 0.0049
Schistosoma mansoni smdr2 0.0022 0.0084 0.0085
Echinococcus granulosus mothers against decapentaplegic 5 0.0017 0.0049 0.0049
Schistosoma mansoni smad1 5 8 and 0.0017 0.0049 0.0049
Schistosoma mansoni Smad4 0.0017 0.0049 0.0049
Brugia malayi hypothetical protein 0.001 0.0001 0.0001
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0259 0.1603 0.1638
Mycobacterium ulcerans protoporphyrinogen oxidase 0.011 0.0648 0.0647
Loa Loa (eye worm) acetylcholinesterase 1 0.153 0.9785 1
Toxoplasma gondii ATPase, AAA family protein 0.001 0.0001 0.0000026692
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.011 0.0648 1
Echinococcus granulosus Smad4 0.0017 0.0049 0.0049
Echinococcus multilocularis lysine specific histone demethylase 1A 0.011 0.0648 0.0662
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0022 0.0084 0.0521
Schistosoma mansoni multidrug resistance protein 0.0022 0.0084 0.0085
Trichomonas vaginalis ABC transporter, putative 0.0022 0.0084 0.0521
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0022 0.0084 0.0085
Mycobacterium ulcerans dehydrogenase 0.011 0.0648 0.0647
Entamoeba histolytica P-glycoprotein-2, putative 0.0022 0.0084 1
Giardia lamblia Replication factor C, subunit 1 0.001 0.0001 0.5
Echinococcus granulosus neuroligin 0.0259 0.1603 0.1638
Plasmodium vivax protoporphyrinogen oxidase, putative 0.011 0.0648 1
Schistosoma mansoni chromosome transmission fidelity factor 0.001 0.0001 0.00000017659
Loa Loa (eye worm) hypothetical protein 0.0259 0.1603 0.1638
Brugia malayi SWIRM domain containing protein 0.011 0.0648 0.0662
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0259 0.1603 0.1638
Echinococcus granulosus carboxylesterase 5A 0.153 0.9785 1
Brugia malayi Carboxylesterase family protein 0.153 0.9785 1
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0022 0.0084 0.1291
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0022 0.0084 0.0521
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0022 0.0084 0.0521
Trichomonas vaginalis ABC transporter, putative 0.0022 0.0084 0.0521
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0259 0.1603 0.1638
Brugia malayi MH2 domain containing protein 0.0017 0.0049 0.005
Onchocerca volvulus 0.0022 0.0084 0.0425

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 4 % The compound was tested in vitro for the inhibition of acetylcholinesterase (AChE) isolated from electric eel at 10e-6 M ChEMBL. No reference
Inhibition (binding) = 4 % The compound was tested in vitro for the inhibition of acetylcholinesterase (AChE) isolated from electric eel at 10e-6 M ChEMBL. No reference
Inhibition (binding) = 17 % The compound was tested in vitro for the inhibition of acetylcholinesterase (AChE) isolated from electric eel at 10e-5 M ChEMBL. No reference
Inhibition (binding) = 17 % The compound was tested in vitro for the inhibition of acetylcholinesterase (AChE) isolated from electric eel at 10e-5 M ChEMBL. No reference
Ki (binding) uM The compound was tested in vitro for its binding affinity to muscarinic receptor on rat brain membrane by competitive binding assay using [3H]-QNB; NA means no significant activity at 10e-3 M ChEMBL. No reference
Ki (binding) uM Displacement of [3H]-flunitrazepam from GABA-A benzodiazepine receptor (BZR) of rat brain membranes (NA = no significant activity at 10e-3 M) ChEMBL. No reference
Ki (binding) 0 uM Displacement of [3H]-flunitrazepam from GABA-A benzodiazepine receptor (BZR) of rat brain membranes (NA = no significant activity at 10e-3 M) ChEMBL. No reference
Ki (binding) 0 uM The compound was tested in vitro for its binding affinity to muscarinic receptor on rat brain membrane by competitive binding assay using [3H]-QNB; NA means no significant activity at 10e-3 M 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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