Detailed information for compound 159500

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 342.003 | Formula: C9H11Br2FN2O--
  • H donors: 2 H acceptors: 1 LogP: 2.41 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC/C(=N/c1cccc(c1)CO)/N.[Br-].[Br-]
  • InChi: 1S/C9H11FN2O.2BrH/c10-5-9(11)12-8-3-1-2-7(4-8)6-13;;/h1-4,13H,5-6H2,(H2,11,12);2*1H/p-2
  • InChiKey: INZANJMSQUQVRU-UHFFFAOYSA-L  


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
Echinococcus multilocularis muscleblind protein 0.0148 0.0505 0.0505
Entamoeba histolytica type A flavoprotein, putative 0.0035 0.0091 1
Echinococcus granulosus methionine synthase reductase 0.0056 0.017 0.017
Trypanosoma brucei T-complex protein 1, beta subunit, putative 0.0023 0.0048 0.1603
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0019 0.0019
Loa Loa (eye worm) flavodoxin family protein 0.0035 0.0091 0.1792
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0783 0.2846 0.2846
Echinococcus granulosus microtubule associated protein 2 0.0682 0.2472 0.2472
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0143 0.2832
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0019 0.0019
Trichomonas vaginalis sulfite reductase, putative 0.0091 0.0298 1
Mycobacterium ulcerans thymidine phosphorylase 0.2727 1 1
Brugia malayi T-complex protein 1, beta subunit 0.0023 0.0048 0.0947
Trypanosoma cruzi T-complex protein 1, beta subunit, putative 0.0023 0.0048 0.1603
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0023 0.0048 0.0193
Toxoplasma gondii flavodoxin domain-containing protein 0.0045 0.0129 1
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.2727 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0035 0.0091 1
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0091 0.3033
Treponema pallidum flavodoxin 0.0035 0.0091 1
Plasmodium vivax flavodoxin domain containing protein 0.0081 0.026 0.8717
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0035 0.0091 0.1703
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0091 0.0298 0.0298
Leishmania major hypothetical protein, conserved 0.0035 0.0091 0.3033
Entamoeba histolytica type A flavoprotein, putative 0.0035 0.0091 1
Plasmodium falciparum nitric oxide synthase, putative 0.0091 0.0298 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0091 0.0298 0.0298
Echinococcus multilocularis GPCR, family 2 0.0016 0.0019 0.0019
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0035 0.0091 0.1703
Loa Loa (eye worm) hypothetical protein 0.0016 0.0019 0.0378
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0091 0.0298 1
Mycobacterium ulcerans anthranilate phosphoribosyltransferase 0.077 0.2795 0.2795
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0091 0.0298 0.0298
Echinococcus multilocularis muscleblind protein 1 0.0148 0.0505 0.0505
Mycobacterium tuberculosis Probable anthranilate phosphoribosyltransferase TrpD 0.077 0.2795 0.2795
Schistosoma mansoni NADPH flavin oxidoreductase 0.0046 0.0131 0.0531
Brugia malayi flavodoxin family protein 0.0035 0.0091 0.1792
Brugia malayi T-complex protein 1, beta subunit 0.0023 0.0048 0.0947
Plasmodium falciparum T-complex protein 1 subunit beta 0.0023 0.0048 0.1603
Schistosoma mansoni microtubule-associated protein tau 0.0682 0.2472 1
Leishmania major p450 reductase, putative 0.0091 0.0298 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0045 0.0129 1
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0035 0.0091 0.3033
Brugia malayi Muscleblind-like protein 0.0148 0.0505 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0091 0.0298 1
Schistosoma mansoni hypothetical protein 0.0016 0.0019 0.0077
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0091 0.0298 1
Giardia lamblia Hypothetical protein 0.0081 0.026 1
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0035 0.0091 0.3033
Entamoeba histolytica type A flavoprotein, putative 0.0035 0.0091 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0081 0.026 0.8473
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0019 0.0378
Leishmania major cytochrome P450 reductase, putative 0.0081 0.026 0.8717
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0091 0.0298 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0091 0.0298 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0091 0.0298 1
Echinococcus multilocularis microtubule associated protein 2 0.0682 0.2472 0.2472
Echinococcus multilocularis methionine synthase reductase 0.0056 0.017 0.017
Echinococcus granulosus GPCR family 2 0.0016 0.0019 0.0019
Onchocerca volvulus 0.001 0 0.5
Leishmania major T-complex protein 1, beta subunit, putative 0.0023 0.0048 0.1603
Brugia malayi FAD binding domain containing protein 0.0091 0.0298 0.5908
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0091 0.0298 1
Toxoplasma gondii t-complex protein beta subunit 0.0023 0.0048 0.3714
Schistosoma mansoni diflavin oxidoreductase 0.0045 0.0129 0.0521
Schistosoma mansoni hypothetical protein 0.0016 0.0019 0.0077
Echinococcus granulosus chaperonin containing TCP1 subunit 2 beta 0.0023 0.0048 0.0048
Loa Loa (eye worm) hypothetical protein 0.0148 0.0505 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0143 0.2832
Entamoeba histolytica type A flavoprotein, putative 0.0035 0.0091 1
Echinococcus granulosus muscleblind protein 0.0148 0.0505 0.0505
Loa Loa (eye worm) hypothetical protein 0.0034 0.0086 0.1696
Schistosoma mansoni hypothetical protein 0.0016 0.0019 0.0077
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0019 0.0378
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0019 0.0019
Giardia lamblia TCP-1 chaperonin subunit beta 0.0023 0.0048 0.1838
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0091 0.0298 0.0298
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0086 0.1696
Plasmodium vivax T-complex protein 1 subunit beta, putative 0.0023 0.0048 0.1603
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0019 0.0378
Chlamydia trachomatis sulfite reductase 0.0056 0.017 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0091 0.0298 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0091 0.0298 0.0298
Echinococcus multilocularis chaperonin containing TCP1, subunit 2 (beta) 0.0023 0.0048 0.0048
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0023 0.0048 0.0193
Schistosoma mansoni cytochrome P450 reductase 0.0091 0.0298 0.1207
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0019 0.0019
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0091 0.0298 1
Loa Loa (eye worm) T-complex protein 1 0.0023 0.0048 0.0947
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0023 0.0048 0.0193
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0035 0.0091 0.3033
Loa Loa (eye worm) FAD binding domain-containing protein 0.0091 0.0298 0.5908
Echinococcus multilocularis thymidine phosphorylase 0.2727 1 1
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0035 0.0091 0.3033
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0035 0.0091 0.3033
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0143 0.2832
Schistosoma mansoni hypothetical protein 0.0034 0.0086 0.0347
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0035 0.0091 0.1703
Loa Loa (eye worm) hypothetical protein 0.0049 0.0143 0.2832
Loa Loa (eye worm) FAD binding domain-containing protein 0.0056 0.017 0.3358
Brugia malayi FAD binding domain containing protein 0.0056 0.017 0.3358
Brugia malayi flavodoxin family protein 0.0091 0.0298 0.5908
Loa Loa (eye worm) hypothetical protein 0.0091 0.0298 0.5908
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0056 0.017 0.0686
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.077 0.2795 0.5
Giardia lamblia Nitric oxide synthase, inducible 0.0081 0.026 1
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0035 0.0091 0.3033
Schistosoma mansoni hypothetical protein 0.0016 0.0019 0.0077
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0035 0.0091 0.1703
Loa Loa (eye worm) hypothetical protein 0.0148 0.0505 1
Trypanosoma cruzi p450 reductase, putative 0.0091 0.0298 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.3 uM Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme. ChEMBL. 9667974
Ki (binding) = 3.8 uM Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme. ChEMBL. 9667974
Ki (binding) = 17 uM Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme. ChEMBL. 9667974
Selectivity (binding) = 13 Selectivity of the compound for human endothelial nitric oxide synthase (eNOS) and human neuronal selective nitric oxide synthase (nNOS) ChEMBL. 9667974
Selectivity (binding) = 57 Selectivity of the compound for human inducible nitric oxide synthase (iNOS) and human neuronal selective nitric oxide synthase (nNOS) ChEMBL. 9667974

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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