Detailed information for compound 1474107

Basic information

Technical information
  • TDR Targets ID: 1474107
  • Name: 1-isothiocyanato-4-[(S)-methylsulfinyl]butane
  • MW: 177.288 | Formula: C6H11NOS2
  • H donors: 1 H acceptors: 1 LogP: 2.49 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C=NCCCC[S@+](C)[O-]
  • InChi: 1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m0/s1
  • InChiKey: SUVMJBTUFCVSAD-JTQLQIEISA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[(S)-methylsulfinyl]butylimino-thioxo-methane
  • 4-isothiocyanatobutyl methyl (S)-sulfoxide
  • CHEBI:47809
  • (S)-sulforaphane

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
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0032 0.0428 0.1165
Plasmodium falciparum nitric oxide synthase, putative 0.0032 0.0428 0.0525
Trichomonas vaginalis pyruvate kinase, putative 0.0105 0.3479 0.4511
Trichomonas vaginalis conserved hypothetical protein 0.0205 0.7681 1
Loa Loa (eye worm) pyruvate kinase 0.0105 0.3479 0.453
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0041 0.0782 0.0758
Echinococcus multilocularis epidermal growth factor receptor 0.0097 0.314 0.4705
Echinococcus multilocularis pyruvate kinase 0.0083 0.2551 0.3815
Mycobacterium tuberculosis Conserved protein 0.0041 0.0782 0.0758
Loa Loa (eye worm) hypothetical protein 0.0041 0.0782 0.1018
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0782 0.0987
Toxoplasma gondii pyruvate kinase PyK1 0.0105 0.3479 0.4511
Giardia lamblia Hypothetical protein 0.0029 0.0274 0.0324
Loa Loa (eye worm) hypothetical protein 0.0041 0.0782 0.1018
Mycobacterium ulcerans beta-lactamase 0.0041 0.0782 0.2188
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0032 0.0428 0.0608
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative 0.0205 0.7681 1
Entamoeba histolytica macrophage migration inhibitory factor-like protein 0.0205 0.7681 1
Brugia malayi Pyruvate kinase, muscle isozyme 0.0105 0.3479 0.453
Echinococcus multilocularis pyruvate kinase 0.0054 0.1334 0.1976
Schistosoma mansoni tyrosine kinase 0.018 0.6644 1
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0087 0.2744 0.3573
Echinococcus granulosus pyruvate kinase 0.0054 0.1334 0.1976
Leishmania major pyruvate kinase 0.0105 0.3479 0.4511
Brugia malayi Pyruvate kinase, alpha/beta domain containing protein 0.0032 0.0405 0.0527
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.144 0.1875
Loa Loa (eye worm) hypothetical protein 0.0073 0.2146 0.2793
Plasmodium vivax hypothetical protein, conserved 0.0041 0.0782 0.0987
Trypanosoma cruzi pyruvate kinase 2, putative 0.0105 0.3479 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0898 0.1317
Echinococcus multilocularis pyruvate kinase 0.0054 0.1334 0.1976
Plasmodium falciparum pyruvate kinase 2 0.0054 0.1334 0.1708
Plasmodium falciparum macrophage migration inhibitory factor 0.0205 0.7681 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0032 0.0428 0.1165
Schistosoma mansoni tyrosine kinase 0.0058 0.1491 0.2214
Schistosoma mansoni pyruvate kinase 0.0105 0.3479 0.5218
Giardia lamblia Macrophage migration inhibitory factor 0.0205 0.7681 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0782 0.1142
Echinococcus granulosus pyruvate kinase 0.0054 0.1334 0.1976
Echinococcus multilocularis pyruvate kinase 0.0105 0.3479 0.5218
Plasmodium vivax pyruvate kinase 2, putative 0.0054 0.1334 0.1708
Trichomonas vaginalis sulfite reductase, putative 0.0032 0.0428 0.0525
Brugia malayi hypothetical protein 0.0043 0.0898 0.1169
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0782 0.1142
Entamoeba histolytica hypothetical protein 0.0043 0.0898 0.1139
Loa Loa (eye worm) hypothetical protein 0.0032 0.0428 0.0558
Mycobacterium tuberculosis Conserved protein 0.0041 0.0782 0.0758
Chlamydia trachomatis pyruvate kinase 0.0105 0.3479 0.5
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0041 0.0782 0.0758
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0032 0.0428 0.1165
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.0782 0.1018
Trypanosoma brucei pyruvate kinase 1, putative 0.0105 0.3479 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0041 0.0782 0.1142
Schistosoma mansoni tyrosine kinase 0.0096 0.3097 0.464
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0032 0.0428 0.0525
Echinococcus granulosus pyruvate kinase 0.0105 0.3479 0.5218
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0029 0.0274 0.0324
Schistosoma mansoni pyruvate kinase 0.0054 0.1334 0.1976
Leishmania major pyruvate kinase 0.0105 0.3479 0.4511
Brugia malayi Protein kinase domain containing protein 0.0058 0.1491 0.1941
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0898 0.1317
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0026 0.0034
Schistosoma mansoni hypothetical protein 0.0039 0.069 0.1004
Echinococcus multilocularis insulin receptor 0.0058 0.1491 0.2214
Brugia malayi beta-lactamase family protein 0.0041 0.0782 0.1018
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0782 0.2188
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0898 0.1317
Loa Loa (eye worm) TK/EGFR protein kinase 0.018 0.6644 0.865
Onchocerca volvulus Pyruvate kinase homolog 0.0105 0.3479 1
Leishmania major macrophage migration inhibitory factor-like protein 0.0205 0.7681 1
Trichomonas vaginalis pyruvate kinase, putative 0.0105 0.3479 0.4511
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0041 0.0782 0.2188
Loa Loa (eye worm) hypothetical protein 0.0041 0.0782 0.1018
Echinococcus granulosus epidermal growth factor receptor 0.018 0.6644 1
Schistosoma mansoni tyrosine kinase 0.0058 0.1491 0.2214
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0058 0.1491 0.2214
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0026 0.5
Brugia malayi beta-lactamase family protein 0.0041 0.0782 0.1018
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0032 0.0428 0.1165
Mycobacterium tuberculosis Probable esterase LipL 0.0041 0.0782 0.0758
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0782 0.0987
Loa Loa (eye worm) hypothetical protein 0.0041 0.0782 0.1018
Echinococcus multilocularis epidermal growth factor receptor 0.018 0.6644 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0032 0.0428 0.0608
Schistosoma mansoni tyrosine kinase 0.0096 0.3097 0.464
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0105 0.3479 0.3462
Toxoplasma gondii pyruvate kinase PyKII 0.0054 0.1334 0.1708
Entamoeba histolytica pyruvate kinase, putative 0.0073 0.2146 0.2769
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0782 0.2188
Plasmodium vivax pyruvate kinase, putative 0.0105 0.3479 0.4511
Loa Loa (eye worm) hypothetical protein 0.0041 0.0782 0.1018
Trypanosoma cruzi pyruvate kinase 2, putative 0.0105 0.3479 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0032 0.0428 0.0525
Loa Loa (eye worm) TK/INSR protein kinase 0.0058 0.1491 0.1941
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.144 0.1875
Giardia lamblia Nitric oxide synthase, inducible 0.0029 0.0274 0.0324
Loa Loa (eye worm) pyruvate kinase 0.0105 0.3479 0.453
Mycobacterium tuberculosis Probable lipase LipE 0.0041 0.0782 0.0758
Loa Loa (eye worm) hypothetical protein 0.0039 0.069 0.0899
Leishmania major cytochrome P450 reductase, putative 0.0029 0.0274 0.0324
Trypanosoma cruzi p450 reductase, putative 0.0032 0.0428 0.1165
Brugia malayi Bm-MIF-1, identical 0.0205 0.7681 1
Loa Loa (eye worm) hypothetical protein 0.0105 0.3479 0.453
Schistosoma mansoni hypothetical protein 0.0043 0.0898 0.1317
Loa Loa (eye worm) pyruvate kinase 0.0105 0.3479 0.453
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0032 0.0428 0.1165
Mycobacterium ulcerans pyruvate kinase 0.0105 0.3479 1
Leishmania major macrophage migration inhibitory factor-like protein 0.0205 0.7681 1
Entamoeba histolytica hypothetical protein 0.0043 0.0898 0.1139
Onchocerca volvulus Pyruvate kinase homolog 0.0105 0.3479 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0032 0.0428 0.0558
Mycobacterium tuberculosis Conserved protein 0.0041 0.0782 0.0758
Mycobacterium ulcerans esterase/lipase LipP 0.0041 0.0782 0.2188
Trypanosoma brucei pyruvate kinase 1 0.0105 0.3479 1
Plasmodium falciparum pyruvate kinase 0.0105 0.3479 0.4511
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0041 0.0782 0.1018
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0032 0.0428 0.1165
Echinococcus multilocularis beta LACTamase domain containing family member 0.0041 0.0782 0.1142
Brugia malayi beta-lactamase 0.0041 0.0782 0.1018
Trypanosoma brucei hypothetical protein, conserved 0.0041 0.0782 0.2188
Echinococcus multilocularis pyruvate kinase 0.0054 0.1334 0.1976
Entamoeba histolytica hypothetical protein 0.0043 0.0898 0.1139
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0032 0.0428 0.1165
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0097 0.314 0.4705
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0032 0.0428 0.0608
Brugia malayi FAD binding domain containing protein 0.0032 0.0428 0.0558
Giardia lamblia Pyruvate kinase 0.0105 0.3479 0.4511
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0026 0.0034
Entamoeba histolytica hypothetical protein 0.0043 0.0898 0.1139
Mycobacterium tuberculosis Probable hydrolase 0.0041 0.0782 0.0758
Leishmania major p450 reductase, putative 0.0032 0.0428 0.0525
Echinococcus granulosus insulin receptor 0.0058 0.1491 0.2214
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0032 0.0428 0.1165
Echinococcus granulosus pyruvate kinase 0.0054 0.1334 0.1976
Toxoplasma gondii ABC1 family protein 0.0041 0.0782 0.0987
Loa Loa (eye worm) macrophage migration inhibitory factor 0.0205 0.7681 1
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.069 0.0899
Plasmodium vivax flavodoxin domain containing protein 0.0029 0.0274 0.0324
Plasmodium vivax macrophage migration inhibitory factor, putative 0.0205 0.7681 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.144 0.1875
Schistosoma mansoni tyrosine kinase 0.0096 0.3097 0.464
Echinococcus multilocularis 0.0056 0.1415 0.2099
Mycobacterium leprae Probable pyruvate kinase PykA 0.0105 0.3479 1
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0087 0.2744 0.3573
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0782 0.0987
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.144 0.1875
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0782 0.0987
Schistosoma mansoni tyrosine kinase 0.0097 0.314 0.4705
Leishmania major hypothetical protein, conserved 0.0041 0.0782 0.0987
Brugia malayi Furin-like cysteine rich region family protein 0.018 0.6644 0.865
Echinococcus granulosus pyruvate kinase 0.0105 0.3479 0.5218
Toxoplasma gondii macrophage migration inhibitory factor, putative 0.0205 0.7681 1
Loa Loa (eye worm) beta-lactamase 0.0041 0.0782 0.1018
Loa Loa (eye worm) hypothetical protein 0.0041 0.0782 0.1018
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0041 0.0782 0.0758
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0058 0.1491 0.2214
Mycobacterium tuberculosis Probable lipase LipD 0.0041 0.0782 0.0758
Brugia malayi Pyruvate kinase, M2 isozyme 0.0105 0.3479 0.453
Onchocerca volvulus Pyruvate kinase homolog 0.0105 0.3479 1
Schistosoma mansoni tyrosine kinase 0.0097 0.314 0.4705
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0782 0.0987
Echinococcus granulosus epidermal growth factor receptor 0.0097 0.314 0.4705
Mycobacterium ulcerans hypothetical protein 0.0041 0.0782 0.2188
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0026 0.5
Schistosoma mansoni cytochrome P450 reductase 0.0032 0.0428 0.0608
Mycobacterium ulcerans lipase LipD 0.0041 0.0782 0.2188
Trichomonas vaginalis esterase, putative 0.0041 0.0782 0.0987
Loa Loa (eye worm) pyruvate kinase-PB 0.0073 0.2146 0.2793
Echinococcus multilocularis pyruvate kinase 0.0105 0.3479 0.5218
Giardia lamblia Pyruvate kinase 0.0054 0.1334 0.1708
Schistosoma mansoni pyruvate kinase 0.0105 0.3479 0.5218
Brugia malayi flavodoxin family protein 0.0032 0.0428 0.0558
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0032 0.0428 0.0608

Activities

Activity type Activity value Assay description Source Reference
CD (binding) = 0.2 uM Induction of NQO1 activity in mouse hepatoma cells ChEMBL. 23837912
CD (binding) = 0.34 uM Induction of NADPH:quinone reductase activity in mouse Hepa-1c1c7 cells assessed as drug level required to double specific enzyme activity after 48 hrs by MTT assay ChEMBL. 16378361
IC50 (functional) = 101.5 uM Antiproliferative activity against epimastigote form of Trypanosoma cruzi ChEMBL. 12190320

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

2 literature references were collected for this gene.

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