Detailed information for compound 42015

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 262.236 | Formula: C13H11FN2O3
  • H donors: 2 H acceptors: 3 LogP: 1.85 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)CNc1ccc([n+](c1)[O-])C(=O)O
  • InChi: 1S/C13H11FN2O3/c14-10-3-1-9(2-4-10)7-15-11-5-6-12(13(17)18)16(19)8-11/h1-6,8,15H,7H2,(H,17,18)
  • InChiKey: DNPGPFVGNDAVLB-UHFFFAOYSA-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
Trichomonas vaginalis esterase, putative 0.0072 0.0137 0.3208
Brugia malayi Carboxylesterase family protein 0.0555 0.3508 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0137 0.0137
Brugia malayi Helix-loop-helix DNA-binding domain containing protein 0.0109 0.0396 0.0963
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0072 0.0137 0.0073
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Echinococcus multilocularis acetylcholinesterase 0.0555 0.3508 0.3466
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0069 0.0116 0.0116
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0072 0.0136 0.0072
Loa Loa (eye worm) TWK-28 protein 0.0062 0.0064 0.0064
Loa Loa (eye worm) carboxylesterase 0.0094 0.0289 0.0289
Brugia malayi Niemann-Pick C1 protein precursor 0.0099 0.0329 0.0769
Onchocerca volvulus 0.0094 0.0289 1
Loa Loa (eye worm) TWK-7 protein 0.0062 0.0064 0.0064
Echinococcus granulosus neuroligin 0.0094 0.0289 0.0226
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Plasmodium vivax hypothetical protein, conserved 0.0072 0.0137 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Loa Loa (eye worm) large conductance calcium-activated potassium channel alpha subunit ai 0.0062 0.0064 0.0064
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0072 0.0137 0.026
Mycobacterium tuberculosis Conserved protein 0.0072 0.0137 0.026
Brugia malayi hypothetical protein 0.0072 0.0136 0.0209
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0072 0.0137 0.0073
Mycobacterium ulcerans hypothetical protein 0.0072 0.0137 0.3208
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Mycobacterium tuberculosis Probable hydrolase 0.0072 0.0137 0.026
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0094 0.0289 0.0226
Echinococcus granulosus Niemann Pick C1 protein 0.0142 0.0627 0.0566
Brugia malayi beta-lactamase family protein 0.0072 0.0137 0.021
Echinococcus multilocularis neuroligin 0.0094 0.0289 0.0226
Loa Loa (eye worm) hypothetical protein 0.1485 1 1
Brugia malayi Carboxylesterase family protein 0.0094 0.0289 0.0653
Brugia malayi hypothetical protein 0.0239 0.1303 0.3595
Brugia malayi beta-lactamase 0.0072 0.0137 0.021
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0101 0.0338 0.0338
Echinococcus multilocularis carboxylesterase 5A 0.0555 0.3508 0.3466
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0099 0.0329 1
Loa Loa (eye worm) hypothetical protein 0.0151 0.0688 0.0688
Mycobacterium tuberculosis Conserved protein 0.0072 0.0137 0.026
Loa Loa (eye worm) hypothetical protein 0.0094 0.0289 0.0289
Loa Loa (eye worm) hypothetical protein 0.0094 0.0289 0.0289
Mycobacterium tuberculosis Carboxylesterase LipT 0.0094 0.0289 0.0811
Echinococcus multilocularis Niemann Pick C1 protein 0.0099 0.0329 0.0267
Mycobacterium tuberculosis Probable esterase LipL 0.0072 0.0137 0.026
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Echinococcus multilocularis acetylcholinesterase 0.0555 0.3508 0.3466
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0072 0.0137 0.0137
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0094 0.0289 0.0226
Loa Loa (eye worm) hypothetical protein 0.0568 0.3598 0.3598
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0094 0.0289 0.0226
Schistosoma mansoni BC026374 protein (S09 family) 0.0094 0.0289 0.0226
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein 0.0109 0.0393 0.0393
Loa Loa (eye worm) uncoordinated protein 58 0.0062 0.0064 0.0064
Brugia malayi hypothetical protein 0.0094 0.0289 0.0653
Onchocerca volvulus 0.0072 0.0137 0.3208
Onchocerca volvulus 0.0094 0.0289 1
Mycobacterium ulcerans lipase LipD 0.0072 0.0137 0.3208
Onchocerca volvulus 0.0094 0.0289 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.0329 0.0329
Loa Loa (eye worm) beta-lactamase 0.0072 0.0137 0.0137
Loa Loa (eye worm) hypothetical protein 0.0109 0.0393 0.0393
Echinococcus granulosus muscleblind protein 0.0151 0.0688 0.0628
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0555 0.3508 0.3466
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0094 0.0289 0.0226
Mycobacterium leprae Probable lipase LipE 0.0072 0.0137 0.5
Entamoeba histolytica hypothetical protein 0.0072 0.0136 0.2711
Brugia malayi Carboxylesterase family protein 0.0094 0.0289 0.0653
Onchocerca volvulus 0.0072 0.0137 0.3208
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Echinococcus granulosus geminin 0.0167 0.0801 0.0741
Trichomonas vaginalis D-aminoacylase, putative 0.0072 0.0137 0.3208
Plasmodium falciparum potassium channel 0.0062 0.0064 0.5
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Onchocerca volvulus 0.0094 0.0289 1
Schistosoma mansoni hypothetical protein 0.0069 0.0116 0.0052
Brugia malayi beta-lactamase family protein 0.0072 0.0137 0.021
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0094 0.0289 0.0811
Echinococcus granulosus expressed conserved protein 0.0093 0.0287 0.0224
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Mycobacterium tuberculosis Conserved protein 0.0072 0.0137 0.026
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Echinococcus granulosus BC026374 protein S09 family 0.0094 0.0289 0.0226
Schistosoma mansoni calcium-activated potassium channel 0.1201 0.8014 0.8001
Brugia malayi Carboxylesterase family protein 0.0094 0.0289 0.0653
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Schistosoma mansoni gliotactin 0.0094 0.0289 0.0226
Loa Loa (eye worm) hypothetical protein 0.0151 0.0688 0.0688
Echinococcus multilocularis muscleblind protein 1 0.0151 0.0688 0.0628
Schistosoma mansoni calcium-activated potassium channel 0.1485 1 1
Loa Loa (eye worm) hypothetical protein 0.0555 0.3508 0.3508
Entamoeba histolytica hypothetical protein 0.0072 0.0136 0.2711
Trichomonas vaginalis spcc417.12 protein, putative 0.0094 0.0289 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0101 0.034 0.0277
Echinococcus multilocularis muscleblind protein 0.0151 0.0688 0.0628
Entamoeba histolytica hypothetical protein 0.0072 0.0136 0.2711
Giardia lamblia Hypothetical protein 0.0062 0.0064 0.5
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0239 0.1303 0.1303
Mycobacterium ulcerans esterase/lipase LipP 0.0072 0.0137 0.3208
Toxoplasma gondii ABC1 family protein 0.0072 0.0137 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0072 0.0137 0.021
Echinococcus granulosus survival motor neuron protein 1 0.0239 0.1303 0.1246
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0094 0.0289 0.0289
Echinococcus granulosus carboxylesterase 5A 0.0555 0.3508 0.3466
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0072 0.0137 0.3208
Trypanosoma cruzi hypothetical protein, conserved 0.0072 0.0137 1
Loa Loa (eye worm) hypothetical protein 0.0094 0.0289 0.0289
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.0477 0.0477
Schistosoma mansoni hypothetical protein 0.0167 0.0801 0.0741
Schistosoma mansoni transcription factor LCR-F1 0.0072 0.0136 0.0072
Schistosoma mansoni acetylcholinesterase 0.0094 0.0289 0.0226
Loa Loa (eye worm) carboxylesterase 0.0555 0.3508 0.3508
Echinococcus granulosus transcription factor eb 0.0109 0.0396 0.0334
Trichomonas vaginalis penicillin-binding protein, putative 0.0072 0.0137 0.3208
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Echinococcus multilocularis small conductance calcium activated potassium 0.1485 1 1
Loa Loa (eye worm) hypothetical protein 0.0633 0.4051 0.4051
Loa Loa (eye worm) hypothetical protein 0.0101 0.0338 0.0338
Mycobacterium tuberculosis Probable lipase LipE 0.0072 0.0137 0.026
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Brugia malayi Carboxylesterase family protein 0.0555 0.3508 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0072 0.0137 0.026
Leishmania major hypothetical protein, conserved 0.0072 0.0137 1
Onchocerca volvulus 0.0094 0.0289 1
Trypanosoma cruzi hypothetical protein, conserved 0.0072 0.0137 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Schistosoma mansoni hypothetical protein 0.1485 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0101 0.0338 0.0795
Trichomonas vaginalis D-aminoacylase, putative 0.0072 0.0137 0.3208
Mycobacterium tuberculosis Probable lipase LipD 0.0072 0.0137 0.026
Schistosoma mansoni hypothetical protein 0.0072 0.0136 0.0072
Loa Loa (eye worm) hypothetical protein 0.0072 0.0137 0.0137
Loa Loa (eye worm) hypothetical protein 0.0094 0.0289 0.0289
Trypanosoma brucei hypothetical protein, conserved 0.0072 0.0137 1
Echinococcus multilocularis survival motor neuron protein 1 0.0239 0.1303 0.1246
Echinococcus multilocularis beta LACTamase domain containing family member 0.0072 0.0137 0.0073
Mycobacterium leprae conserved hypothetical protein 0.0072 0.0137 0.5
Brugia malayi Muscleblind-like protein 0.0151 0.0688 0.1812
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Mycobacterium ulcerans carboxylesterase, LipT 0.0094 0.0289 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0555 0.3508 0.3508
Echinococcus granulosus acetylcholinesterase 0.0555 0.3508 0.3466
Echinococcus granulosus Niemann Pick C1 protein 0.0099 0.0329 0.0267
Brugia malayi Carboxylesterase family protein 0.0094 0.0289 0.0653
Schistosoma mansoni neuroligin 3 (S09 family) 0.0094 0.0289 0.0226
Loa Loa (eye worm) hypothetical protein 0.0072 0.0137 0.0137
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0101 0.0338 0.0795
Echinococcus multilocularis geminin 0.0167 0.0801 0.0741
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0072 0.0136 0.0072
Loa Loa (eye worm) S-phase kinase-associated protein 1A 0.0062 0.0064 0.0064
Echinococcus multilocularis transcription factor eb 0.0109 0.0396 0.0334
Echinococcus multilocularis expressed conserved protein 0.0093 0.0287 0.0224
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Onchocerca volvulus 0.0072 0.0137 0.3208
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0094 0.0289 0.0226
Trichomonas vaginalis D-aminoacylase, putative 0.0072 0.0137 0.3208
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0072 0.0137 0.0137
Echinococcus granulosus acetylcholinesterase 0.0555 0.3508 0.3466
Echinococcus multilocularis Niemann Pick C1 protein 0.0142 0.0627 0.0566
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0072 0.0137 0.0137
Brugia malayi MH2 domain containing protein 0.0121 0.0477 0.1198
Plasmodium falciparum potassium channel 0.0062 0.0064 0.5
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Loa Loa (eye worm) potassium voltage-gated channel subfamily Q member 5 0.0062 0.0064 0.0064
Echinococcus multilocularis para nitrobenzyl esterase 0.0094 0.0289 0.0226
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0072 0.0137 0.026
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.0116 0.0149
Loa Loa (eye worm) hypothetical protein 0.0555 0.3508 0.3508
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Mycobacterium ulcerans beta-lactamase 0.0072 0.0137 0.3208
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Echinococcus granulosus para nitrobenzyl esterase 0.0094 0.0289 0.0226
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0094 0.0289 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0459 0.284 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0137 0.0137
Loa Loa (eye worm) hypothetical protein 0.0062 0.0064 0.0064
Entamoeba histolytica hypothetical protein 0.0072 0.0136 0.2711
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0094 0.0289 0.0811
Trichomonas vaginalis penicillin-binding protein, putative 0.0072 0.0137 0.3208
Loa Loa (eye worm) hypothetical protein 0.0094 0.0289 0.0289
Echinococcus multilocularis BC026374 protein (S09 family) 0.0094 0.0289 0.0226
Loa Loa (eye worm) hypothetical protein 0.0223 0.1191 0.1191
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.0477 0.0477
Echinococcus granulosus beta LACTamase domain containing family member 0.0072 0.0137 0.0073
Schistosoma mansoni hypothetical protein 0.0167 0.0801 0.0741
Loa Loa (eye worm) carboxylesterase 0.0094 0.0289 0.0289
Loa Loa (eye worm) hypothetical protein 0.0094 0.0289 0.0289

Activities

Activity type Activity value Assay description Source Reference
BP (functional) > 20 mmHg Antihypertensive effect in spontaneously hypertensive rat (SHR), expressed as fall in blood pressure (BP) at 50 mg/kg dose given orally ChEMBL. 7452695

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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