Detailed information for compound 1034706

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 309.17 | Formula: C8H12IN3S
  • H donors: 1 H acceptors: 1 LogP: 2.62 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCSC(=N)Nc1ccccn1.I
  • InChi: 1S/C8H11N3S.HI/c1-2-12-8(9)11-7-5-3-4-6-10-7;/h3-6H,2H2,1H3,(H2,9,10,11);1H
  • InChiKey: IACJWFIFSMCSTM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nitric oxide synthase 3 (endothelial cell) Starlite/ChEMBL References
Homo sapiens nitric oxide synthase 1 (neuronal) Starlite/ChEMBL References

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
Trypanosoma cruzi AMP deaminase, putative 0.0027 0.0005 0.0013
Trypanosoma brucei AMP deaminase, putative 0.0027 0.0005 0.0013
Echinococcus multilocularis thymidine kinase 0.0262 0.3616 0.3612
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.0027 0.0005 0.0013
Leishmania major AMP deaminase, putative,amp deaminase-like protein 0.0027 0.0005 0.0013
Onchocerca volvulus 0.0105 0.1203 0.1733
Trypanosoma cruzi AMP deaminase, putative 0.0027 0.0005 0.0013
Echinococcus multilocularis tar DNA binding protein 0.0068 0.0632 0.0627
Toxoplasma gondii flavodoxin domain-containing protein 0.0029 0.0035 0.0291
Leishmania major hypothetical protein, conserved 0.0027 0.0005 0.0013
Brugia malayi RNA recognition motif domain containing protein 0.0068 0.0632 0.0913
Loa Loa (eye worm) hypothetical protein 0.0476 0.6917 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0138 0.0372
Plasmodium vivax adenosine/AMP deaminase, putative 0.0027 0.0005 0.0056
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0059 0.0494 0.1331
Brugia malayi flavodoxin family protein 0.0059 0.0494 0.0715
Treponema pallidum adenosine deaminase 0.0084 0.0879 0.5
Loa Loa (eye worm) RNA binding protein 0.0068 0.0632 0.0913
Echinococcus granulosus cytidine deaminase 0.0105 0.1203 0.1199
Onchocerca volvulus 0.0476 0.6917 1
Echinococcus granulosus thymidine kinase 0.0262 0.3616 0.3612
Trypanosoma cruzi AMP deaminase 2, putative 0.0027 0.0005 0.0013
Trypanosoma brucei cytidine deaminase 0.0105 0.1203 0.3238
Trypanosoma cruzi thymidine kinase, putative 0.0268 0.3715 1
Loa Loa (eye worm) inositol-1 0.0036 0.0138 0.02
Mycobacterium leprae PROBABLE CYTIDINE DEAMINASE CDD (CYTIDINE AMINOHYDROLASE) (CYTIDINE NUCLEOSIDE DEAMINASE) 0.0105 0.1203 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.0457 0.066
Echinococcus granulosus geminin 0.0182 0.2388 0.2385
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0138 0.1149
Echinococcus multilocularis methionine synthase reductase 0.0037 0.0146 0.0141
Brugia malayi Inositol-1 0.0036 0.0138 0.02
Echinococcus multilocularis lamin 0.0029 0.0029 0.0024
Entamoeba histolytica adenosine deaminase, putative 0.0084 0.0879 0.2356
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0138 0.0359
Echinococcus multilocularis Protein lozenge 0.006 0.0503 0.0498
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0084 0.0879 0.7307
Schistosoma mansoni lozenge 0.006 0.0503 0.0498
Brugia malayi adenosine monophosphate deaminase 0.0027 0.0005 0.0007
Loa Loa (eye worm) hypothetical protein 0.0059 0.0494 0.0715
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0059 0.0494 0.1331
Schistosoma mansoni hypothetical protein 0.0056 0.0439 0.0434
Mycobacterium ulcerans cytidine deaminase 0.0105 0.1203 1
Echinococcus granulosus intermediate filament protein 0.0029 0.0029 0.0024
Leishmania major AMP deaminase, putative,adenosine monophosphate deaminase-like protein 0.0027 0.0005 0.0013
Schistosoma mansoni cytochrome P450 reductase 0.0059 0.0494 0.049
Leishmania major adenosine monophosphate deaminase, putative,AMP deaminase, putative 0.0027 0.0005 0.0013
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0632 0.0627
Schistosoma mansoni hypothetical protein 0.0182 0.2388 0.2385
Trichomonas vaginalis thymidine kinase, putative 0.0268 0.3715 1
Loa Loa (eye worm) hypothetical protein 0.0254 0.3498 0.5057
Loa Loa (eye worm) hypothetical protein 0.0028 0.0021 0.003
Brugia malayi hypothetical protein 0.0254 0.3498 0.5057
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0059 0.0494 0.1331
Brugia malayi hypothetical protein 0.0476 0.6917 1
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0632 0.0627
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0029 0.0042
Echinococcus granulosus adenosine deaminase 0.0084 0.0879 0.0875
Plasmodium vivax adenosine deaminase, putative 0.0084 0.0879 1
Echinococcus granulosus lamin dm0 0.0029 0.0029 0.0024
Leishmania major thymidine kinase, putative 0.0268 0.3715 1
Onchocerca volvulus 0.0029 0.0029 0.0035
Onchocerca volvulus 0.0052 0.0381 0.0544
Loa Loa (eye worm) hypothetical protein 0.0057 0.0457 0.066
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.0084 0.0879 0.7116
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0138 0.5
Schistosoma mansoni hypothetical protein 0.0052 0.0381 0.0377
Echinococcus multilocularis transfer RNA-Ile 0.0262 0.3616 0.3612
Echinococcus multilocularis cytidine deaminase 0.0105 0.1203 0.1199
Brugia malayi FAD binding domain containing protein 0.0037 0.0146 0.021
Echinococcus multilocularis microtubule associated protein 2 0.0676 1 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0052 0.0381 0.0551
Echinococcus granulosus thymidine kinase 0.0262 0.3616 0.3612
Loa Loa (eye worm) FAD binding domain-containing protein 0.0037 0.0146 0.021
Loa Loa (eye worm) hypothetical protein 0.0057 0.0457 0.066
Trypanosoma cruzi cytidine deaminase-like protein, putative 0.0105 0.1203 0.3238
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0138 0.0372
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0029 0.0042
Mycobacterium tuberculosis Probable cytidine deaminase Cdd (cytidine aminohydrolase) (cytidine nucleoside deaminase) 0.0105 0.1203 1
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.0027 0.0005 0.0013
Schistosoma mansoni survival motor neuron protein 0.0052 0.0381 0.0377
Toxoplasma gondii AMP deaminase 0.0027 0.0005 0.0041
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.0029 0.0042
Loa Loa (eye worm) hypothetical protein 0.0057 0.0457 0.066
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0084 0.0879 0.7116
Onchocerca volvulus Adenosine deaminase homolog 0.0084 0.0879 0.1265
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 0.0632 0.0913
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0138 0.0133
Schistosoma mansoni inositol monophosphatase 0.0036 0.0138 0.0133
Schistosoma mansoni inositol monophosphatase 0.0036 0.0138 0.0133
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0059 0.0494 0.1331
Trypanosoma cruzi AMP deaminase, putative 0.0027 0.0005 0.0013
Echinococcus multilocularis geminin 0.0182 0.2388 0.2385
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0632 0.0627
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0059 0.0494 0.1331
Toxoplasma gondii cytidine and deoxycytidylate deaminase zinc-binding region domain-containing protein 0.0105 0.1203 1
Loa Loa (eye worm) AMP deaminase 0.0027 0.0005 0.0007
Leishmania major cytochrome P450 reductase, putative 0.0052 0.0391 0.1052
Trypanosoma brucei thymidine kinase 0.0268 0.3715 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0138 0.0372
Schistosoma mansoni lamin 0.0029 0.0029 0.0024
Echinococcus multilocularis thymidine kinase 0.0262 0.3616 0.3612
Loa Loa (eye worm) runx1 0.006 0.0503 0.0727
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0037 0.0146 0.0141
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0059 0.0494 0.5623
Loa Loa (eye worm) TAR-binding protein 0.0068 0.0632 0.0913
Trichomonas vaginalis thymidine kinase, putative 0.0268 0.3715 1
Trichomonas vaginalis cytidine deaminase, putative 0.0105 0.1203 0.2977
Loa Loa (eye worm) hypothetical protein 0.0084 0.0879 0.1271
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0632 0.0627
Echinococcus multilocularis survival motor neuron protein 1 0.0254 0.3498 0.3495
Echinococcus granulosus survival motor neuron protein 1 0.0254 0.3498 0.3495
Trypanosoma brucei AMP deaminase, putative 0.0027 0.0005 0.0013
Plasmodium vivax flavodoxin domain containing protein 0.0052 0.0391 0.4444
Trichomonas vaginalis cytidine deaminase, putative 0.0105 0.1203 0.2977
Schistosoma mansoni intermediate filament proteins 0.0029 0.0029 0.0024
Trichomonas vaginalis adenosine deaminase, putative 0.0084 0.0879 0.2071
Plasmodium falciparum AMP deaminase, putative 0.0027 0.0005 0.0056
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0059 0.0494 0.1331
Trypanosoma cruzi thymidine kinase, putative 0.0268 0.3715 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0138 0.0372
Onchocerca volvulus 0.0105 0.1203 0.1733
Plasmodium falciparum adenosine deaminase 0.0084 0.0879 1
Echinococcus multilocularis musashi 0.0029 0.0029 0.0024
Brugia malayi intermediate filament protein 0.0029 0.0029 0.0042
Loa Loa (eye worm) FAD binding domain-containing protein 0.0059 0.0494 0.0715
Brugia malayi TAR-binding protein 0.0068 0.0632 0.0913
Echinococcus granulosus Thymidine kinase 2 mitochondrial 0.0262 0.3616 0.3612
Loa Loa (eye worm) hypothetical protein 0.0027 0.0005 0.0007
Schistosoma mansoni thymidine kinase 0.0262 0.3616 0.3612
Entamoeba histolytica thymidine kinase, putative 0.0268 0.3715 1
Schistosoma mansoni adenosine deaminase-related 0.0084 0.0879 0.0875
Trichomonas vaginalis sulfite reductase, putative 0.0059 0.0494 0.0996
Echinococcus multilocularis adenosine deaminase 0.0084 0.0879 0.0875
Toxoplasma gondii flavodoxin domain-containing protein 0.0029 0.0035 0.0291
Trypanosoma brucei AMP deaminase, putative 0.0027 0.0005 0.0013
Schistosoma mansoni microtubule-associated protein tau 0.0676 1 1
Entamoeba histolytica adenosine deaminase, putative 0.0084 0.0879 0.2356
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0059 0.0494 0.049
Brugia malayi cytidine deaminase, identical 0.0105 0.1203 0.1739
Giardia lamblia Cytidine deaminase 0.0105 0.1203 0.2443
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0138 0.0133
Loa Loa (eye worm) hypothetical protein 0.0029 0.0029 0.0042
Brugia malayi RNA binding protein 0.0068 0.0632 0.0913
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0084 0.0879 0.7307
Schistosoma mansoni adenosine deaminase 0.0084 0.0879 0.0875
Leishmania major AMP deaminase, putative 0.0027 0.0005 0.0013
Echinococcus granulosus lamin 0.0029 0.0029 0.0024
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0059 0.0494 0.1331
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0059 0.0494 0.049
Echinococcus multilocularis lamin dm0 0.0029 0.0029 0.0024
Schistosoma mansoni NADPH flavin oxidoreductase 0.003 0.0042 0.0037
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0632 0.0627
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0059 0.0494 0.3345
Trypanosoma cruzi AMP deaminase, putative 0.0027 0.0005 0.0013
Chlamydia trachomatis sulfite reductase 0.0037 0.0146 0.5
Trypanosoma cruzi p450 reductase, putative 0.0059 0.0494 0.1331
Mycobacterium ulcerans adenosine deaminase 0.0084 0.0879 0.6958
Plasmodium falciparum nitric oxide synthase, putative 0.0059 0.0494 0.5623
Trypanosoma cruzi AMP deaminase, putative 0.0027 0.0005 0.0013
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.0027 0.0005 0.0013
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0052 0.0391 0.0706
Trichomonas vaginalis adenosine deaminase, putative 0.0084 0.0879 0.2071
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0059 0.0494 0.049
Trichomonas vaginalis thymidine kinase, putative 0.0268 0.3715 1
Echinococcus granulosus methionine synthase reductase 0.0037 0.0146 0.0141
Schistosoma mansoni diflavin oxidoreductase 0.0029 0.0035 0.003
Schistosoma mansoni lamin 0.0029 0.0029 0.0024
Schistosoma mansoni hypothetical protein 0.0182 0.2388 0.2385
Onchocerca volvulus 0.0029 0.0029 0.0035
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0059 0.0494 0.049
Leishmania major cytidine deaminase-like protein 0.0105 0.1203 0.3238
Brugia malayi Adenosine/AMP deaminase family protein 0.0084 0.0879 0.1271
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0059 0.0494 0.1331
Leishmania major p450 reductase, putative 0.0059 0.0494 0.1331
Echinococcus granulosus tar DNA binding protein 0.0068 0.0632 0.0627
Entamoeba histolytica cytidine deaminase, putative 0.0105 0.1203 0.3229
Leishmania major adenine aminohydrolase 0.0084 0.0879 0.2366
Giardia lamblia Thymidine kinase 0.0268 0.3715 1
Trypanosoma cruzi cytidine deaminase-like protein 0.0105 0.1203 0.3238
Loa Loa (eye worm) hypothetical protein 0.0476 0.6917 1
Brugia malayi FAD binding domain containing protein 0.0059 0.0494 0.0715

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 4.8 uM Inhibitory activity against human neuronal nitric oxide synthase in brain (nNOS). ChEMBL. 9191968
Ki (binding) = 17 uM Inhibitory activity against human vascular endothelial nitric oxide synthase. ChEMBL. 9191968
Ki (binding) = 23 uM Inhibitory activity against human inducible nitric oxide synthase (iNOS). ChEMBL. 9191968

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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