Detailed information for compound 160380

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 534.106 | Formula: C18H22Br3N4---
  • H donors: 2 H acceptors: 0 LogP: 4.73 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=N)Nc1ccc(cc1)CNCc1cccc(c1)C(=N)C.[Br-].[Br-].[Br-]
  • InChi: 1S/C18H22N4.3BrH/c1-13(19)17-5-3-4-16(10-17)12-21-11-15-6-8-18(9-7-15)22-14(2)20;;;/h3-10,19,21H,11-12H2,1-2H3,(H2,20,22);3*1H/p-3
  • InChiKey: VWKCKZQAQJLJEO-UHFFFAOYSA-K  

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
Giardia lamblia Nitric oxide synthase, inducible 0.0081 0.3181 1
Plasmodium vivax hypothetical protein, conserved 0.0035 0.1154 0.3033
Trypanosoma cruzi 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.0027 0.0811 0.0744
Echinococcus multilocularis methionine synthase reductase 0.0056 0.2099 0.5043
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0465 0.1015
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0056 0.2099 0.5043
Brugia malayi regulator of G-protein signaling egl-10 0.001 0.0055 0.0064
Loa Loa (eye worm) hypothetical protein 0.001 0.0053 0.0062
Echinococcus granulosus regulator of G protein signaling 7 0.001 0.0055 0.0005
Brugia malayi flavodoxin family protein 0.0091 0.3638 0.4259
Loa Loa (eye worm) hypothetical protein 0.001 0.0053 0.0062
Leishmania major 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.0027 0.0811 0.0744
Trichomonas vaginalis Citrate lyase beta chain, putative 0.0027 0.0811 0.1092
Brugia malayi steroid hormone receptor 0.001 0.0053 0.0062
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0091 0.3638 0.3591
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0102 0.4111 1
Echinococcus multilocularis cytochrome b5 reductase 4 0.001 0.0073 0.0049
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0053 0.0062
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0067 0.2579 0.6226
Entamoeba histolytica type A flavoprotein, putative 0.0035 0.1154 0.6653
Schistosoma mansoni cytochrome B5 0.001 0.0073 0.0049
Loa Loa (eye worm) cytochrome b5 reductase 4 0.001 0.0073 0.0085
Echinococcus granulosus segment polarity protein dishevelled 0.0012 0.0126 0.0181
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.001 0.0055 0.0064
Loa Loa (eye worm) hypothetical protein 0.0012 0.0126 0.0148
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.001 0.0055 0.0005
Echinococcus granulosus cytochrome b5 reductase 4 0.001 0.0073 0.0049
Brugia malayi FAD binding domain containing protein 0.0091 0.3638 0.4259
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0465 0.0395
Echinococcus granulosus NADH cytochrome b5 reductase 3 0.001 0.0073 0.0049
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0091 0.3638 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1501 0.3569
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0081 0.3181 0.8559
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.0012 0.0126 0.0086
Brugia malayi hypothetical protein 0.001 0.0055 0.0064
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.001 0.0055 0.0064
Loa Loa (eye worm) hypothetical protein 0.001 0.0053 0.0062
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0035 0.1154 0.2173
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0102 0.4111 1
Entamoeba histolytica hypothetical protein 0.0043 0.1501 1
Treponema pallidum flavodoxin 0.0035 0.1154 1
Mycobacterium tuberculosis Conserved protein 0.0027 0.0811 0.2946
Chlamydia trachomatis sulfite reductase 0.0056 0.2099 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0465 0.1099
Toxoplasma gondii flavodoxin domain-containing protein 0.0045 0.1611 0.6166
Echinococcus granulosus segment polarity protein dishevelled 0.0012 0.0126 0.0181
Schistosoma mansoni ap endonuclease 0.0019 0.0465 0.1015
Entamoeba histolytica type A flavoprotein, putative 0.0035 0.1154 0.6653
Mycobacterium tuberculosis Probable citrate (pro-3S)-lyase (beta subunit) CitE (citrase) (citratase) (citritase) (citridesmolase) (citrase aldolase) 0.0027 0.0811 0.2946
Loa Loa (eye worm) flavodoxin family protein 0.0035 0.1154 0.1351
Echinococcus granulosus methionine synthase reductase 0.0056 0.2099 0.5043
Brugia malayi hypothetical protein 0.001 0.0055 0.0064
Toxoplasma gondii ferredoxin NADP+ oxidoreductase FNR 0.001 0.0073 0.0071
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0465 0.0395
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0465 0.5
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0012 0.0126 0.0148
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0067 0.2579 1
Echinococcus granulosus regulator of G protein signaling 7 0.001 0.0055 0.0005
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0035 0.1154 0.1089
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0035 0.1154 0.1089
Echinococcus multilocularis regulator of G protein signaling 7 0.001 0.0055 0.0005
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0465 0.3624
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0465 0.0395
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0465 0.0395
Echinococcus granulosus citrate lyase subunit beta protein 0.0027 0.0811 0.1869
Schistosoma mansoni cytochrome P450 reductase 0.0091 0.3638 0.8835
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0053 0.0062
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0091 0.3638 0.8835
Entamoeba histolytica type A flavoprotein, putative 0.0035 0.1154 0.6653
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0102 0.4111 1
Trypanosoma brucei hypothetical protein, conserved 0.0236 1 1
Plasmodium vivax flavodoxin domain containing protein 0.0081 0.3181 0.8717
Brugia malayi ecdysteroid receptor 0.001 0.0053 0.0062
Entamoeba histolytica type A flavoprotein, putative 0.0035 0.1154 0.6653
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0053 0.0062
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0102 0.4111 1
Plasmodium falciparum nitric oxide synthase, putative 0.0091 0.3638 1
Brugia malayi flavodoxin family protein 0.0035 0.1154 0.1351
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0035 0.1154 0.2173
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0053 0.0062
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0091 0.3638 0.3591
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0035 0.1154 0.3033
Echinococcus multilocularis segment polarity protein dishevelled 0.0012 0.0126 0.0181
Loa Loa (eye worm) hypothetical protein 0.001 0.0055 0.0064
Loa Loa (eye worm) hypothetical protein 0.001 0.0055 0.0064
Brugia malayi nuclear hormone receptor 0.001 0.0053 0.0062
Echinococcus granulosus Pleckstrin G protein interacting region 0.001 0.0055 0.0005
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0053 0.0062
Echinococcus multilocularis NADH cytochrome b5 reductase 3 0.001 0.0073 0.0049
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1501 0.3569
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0053 0.0062
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0102 0.4111 1
Brugia malayi hypothetical protein 0.0043 0.1501 0.1757
Schistosoma mansoni z-protein (S1r protein) 0.001 0.0055 0.0005
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0102 0.4111 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0053 0.0062
Loa Loa (eye worm) hypothetical protein 0.001 0.0053 0.0062
Trypanosoma cruzi 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.0027 0.0811 0.0744
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0091 0.3638 0.8835
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0035 0.1154 0.1089
Loa Loa (eye worm) FAD binding domain-containing protein 0.0091 0.3638 0.4259
Loa Loa (eye worm) DIX domain-containing protein 0.0012 0.0126 0.0148
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0465 0.1261
Entamoeba histolytica type A flavoprotein, putative 0.0035 0.1154 0.6653
Loa Loa (eye worm) diaphorase 0.001 0.0073 0.0085
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0035 0.1154 0.1089
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0091 0.3638 0.3591
Toxoplasma gondii aldehyde dehydrogenase 0.0067 0.2579 1
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0035 0.1154 0.3033
Giardia lamblia Hypothetical protein 0.0081 0.3181 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.2579 0.7031
Mycobacterium ulcerans hypothetical protein 0.0027 0.0811 0.2072
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0465 0.1099
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0053 0.0062
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0465 0.1015
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0053 0.0062
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0091 0.3638 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0053 0.0062
Trypanosoma cruzi hypothetical protein, conserved 0.0236 1 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0091 0.3638 0.8835
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0465 0.0544
Loa Loa (eye worm) hypothetical protein 0.0091 0.3638 0.4259
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0102 0.4111 0.4813
Toxoplasma gondii flavodoxin domain-containing protein 0.0045 0.1611 0.6166
Schistosoma mansoni dishevelled 0.0012 0.0126 0.0181
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0067 0.2579 0.6226
Schistosoma mansoni dishevelled 0.0012 0.0126 0.0181
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1501 0.3569
Mycobacterium ulcerans hypothetical protein 0.0027 0.0811 0.2072
Loa Loa (eye worm) hypothetical protein 0.001 0.0053 0.0062
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.2579 0.7031
Leishmania major p450 reductase, putative 0.0091 0.3638 0.3591
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0053 0.0062
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0102 0.4111 0.4813
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0053 0.0062
Brugia malayi Cytochrome b5-like Heme/Steroid binding domain containing protein 0.001 0.0073 0.0085
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0465 0.1099
Schistosoma mansoni NADH-cytochrome B5 reductase 0.001 0.0073 0.0049
Brugia malayi nuclear receptor NHR-88 0.001 0.0053 0.0062
Echinococcus multilocularis segment polarity protein dishevelled 0.0012 0.0126 0.0181
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.2579 0.7031
Schistosoma mansoni regulator of G protein signaling 0.001 0.0055 0.0005
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0035 0.1154 0.2173
Entamoeba histolytica hypothetical protein 0.0043 0.1501 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0053 0.0062
Trypanosoma cruzi hypothetical protein, conserved 0.0236 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0053 0.0062
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0053 0.0062
Toxoplasma gondii exonuclease III APE 0.0019 0.0465 0.1623
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0053 0.0062
Brugia malayi FAD binding domain containing protein 0.0056 0.2099 0.2458
Loa Loa (eye worm) hypothetical protein 0.0203 0.8542 1
Mycobacterium ulcerans citrate lyase beta subunit, CitE_2 0.0027 0.0811 0.2072
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0091 0.3638 0.3591
Toxoplasma gondii NADH-cytochrome b5 reductase 1, putative 0.001 0.0073 0.0071
Trichomonas vaginalis sulfite reductase, putative 0.0091 0.3638 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0053 0.0062
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0091 0.3638 0.3591
Entamoeba histolytica hypothetical protein 0.0043 0.1501 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0053 0.0062
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0203 0.8542 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0091 0.3638 0.3591
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0091 0.3638 0.3591
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.2579 0.6226
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0067 0.2579 0.2525
Brugia malayi diaphorase 0.001 0.0073 0.0085
Mycobacterium ulcerans citrate (pro-3S)-lyase subunit beta 0.0027 0.0811 0.2072
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0053 0.0062
Leishmania major hypothetical protein, conserved 0.0035 0.1154 0.1089
Loa Loa (eye worm) hypothetical protein 0.001 0.0053 0.0062
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0465 0.1563
Onchocerca volvulus 0.001 0.0073 0.0024
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.2579 0.6226
Brugia malayi DIX domain containing protein 0.0012 0.0126 0.0148
Onchocerca volvulus 0.001 0.0055 0.0002
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.001 0.0055 0.0005
Schistosoma mansoni NADPH flavin oxidoreductase 0.0046 0.1642 0.3916
Brugia malayi N-terminal motif family protein 0.0203 0.8542 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0091 0.3638 0.3591
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0053 0.0062
Loa Loa (eye worm) hypothetical protein 0.001 0.0053 0.0062
Mycobacterium ulcerans citrate (pro-3S)-lyase subunit beta 0.0027 0.0811 0.2072
Entamoeba histolytica hypothetical protein 0.0043 0.1501 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0053 0.0062
Schistosoma mansoni hypothetical protein 0.0043 0.1501 0.3569
Schistosoma mansoni diflavin oxidoreductase 0.0045 0.1611 0.3841
Leishmania major cytochrome P450 reductase, putative 0.0081 0.3181 0.3131
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0053 0.0062
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0053 0.0062
Schistosoma mansoni dep domain containing protein 0.001 0.0055 0.0005
Trypanosoma cruzi p450 reductase, putative 0.0091 0.3638 0.3591
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0053 0.0062
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0465 0.0544
Loa Loa (eye worm) FAD binding domain-containing protein 0.0056 0.2099 0.2458
Echinococcus granulosus cytochrome b5 reductase 4 0.001 0.0073 0.0049
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0102 0.4111 1
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0035 0.1154 0.2173
Echinococcus multilocularis citrate lyase subunit beta protein 0.0027 0.0811 0.1869
Echinococcus multilocularis regulator of G protein signaling 7 0.001 0.0055 0.0005
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0091 0.3638 0.8835
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0053 0.0062
Schistosoma mansoni ap endonuclease 0.0019 0.0465 0.1015

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.042 uM Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme. ChEMBL. 9667974
Ki (binding) = 1.6 uM Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme. ChEMBL. 9667974
Ki (binding) = 3 uM Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme. ChEMBL. 9667974
Selectivity (binding) = 38 Selectivity of the compound for human inducible nitric oxide synthase (iNOS) and human neuronal selective nitric oxide synthase (nNOS) ChEMBL. 9667974
Selectivity (binding) = 71 Selectivity of the compound for human endothelial nitric oxide synthase (eNOS) 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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