Detailed information for compound 1320687

Basic information

Technical information
  • TDR Targets ID: 1320687
  • Name: 3-[[5-(2-methylamino-2-oxoethyl)sulfanyl-1,3, 4-thiadiazol-2-yl]sulfanyl]propanoic acid
  • MW: 293.386 | Formula: C8H11N3O3S3
  • H donors: 2 H acceptors: 5 LogP: 0.9 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=O)CSc1nnc(s1)SCCC(=O)O
  • InChi: 1S/C8H11N3O3S3/c1-9-5(12)4-16-8-11-10-7(17-8)15-3-2-6(13)14/h2-4H2,1H3,(H,9,12)(H,13,14)
  • InChiKey: RTJNPMJOXUCZAE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[[5-(2-methylamino-2-oxo-ethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
  • 3-[[5-[(2-methylamino-2-oxoethyl)thio]-1,3,4-thiadiazol-2-yl]thio]propanoic acid
  • 3-[[5-[(2-keto-2-methylamino-ethyl)thio]-1,3,4-thiadiazol-2-yl]thio]propionic acid
  • MLS000409290
  • SMR000243674
  • T5308892

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens tyrosyl-DNA phosphodiesterase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma congolense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein Get druggable targets OG5_129037 All targets in OG5_129037
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum ko:K01113 phosphodiesterase/alkaline phosphatase D [EC3.1.4.1], putative Get druggable targets OG5_129037 All targets in OG5_129037
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania braziliensis tyrosyl-DNA phosphodiesterase, putative;with=GeneDB:LinJ33_V3.3210 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei gambiense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma mansoni tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Cryptosporidium parvum tyrosyl-DNA phodphodiesterase 1 (tdp1) Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania infantum tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania mexicana tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania donovani tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
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
Brugia malayi Pre-SET motif family protein 0.0237 0.8618 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0969 0.107
Plasmodium vivax ataxin-2 like protein, putative 0.0055 0.0963 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0225 0.0201
Echinococcus multilocularis short transient receptor potential channel 6 0.0073 0.1703 0.2397
Plasmodium falciparum ataxin-2 like protein, putative 0.0055 0.0963 0.5
Echinococcus granulosus transcription factor Dp 1 0.0046 0.0568 0.0819
Schistosoma mansoni tar DNA-binding protein 0.0133 0.4247 0.6092
Echinococcus multilocularis short transient receptor potential channel 6 0.0073 0.1703 0.2397
Schistosoma mansoni transient receptor potential channel 0.011 0.3282 0.469
Brugia malayi MH2 domain containing protein 0.0136 0.4355 0.5022
Echinococcus granulosus short transient receptor potential channel 6 0.0073 0.1703 0.2455
Brugia malayi TAR-binding protein 0.0133 0.4247 0.4897
Echinococcus granulosus muscleblind protein 0.018 0.624 0.8993
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0969 0.107
Toxoplasma gondii LsmAD domain-containing protein 0.0055 0.0963 1
Brugia malayi hypothetical protein 0.0036 0.0132 0.0092
Echinococcus multilocularis transient receptor potential ion channel A 0.0107 0.3127 0.4464
Brugia malayi Muscleblind-like protein 0.018 0.624 0.7223
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0197 0.6938 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0969 0.107
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0197 0.6938 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0237 0.8618 1
Loa Loa (eye worm) transcription factor SMAD2 0.0136 0.4355 0.5022
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.0347 0.0427
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.1986 1
Loa Loa (eye worm) hypothetical protein 0.011 0.3282 0.377
Mycobacterium tuberculosis Probable aminotransferase 0.0151 0.5001 0.5
Echinococcus granulosus transient receptor potential gamma protein 0.011 0.3282 0.473
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0969 0.107
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0041 0.0353 0.0436
Schistosoma mansoni transient receptor potential channel 4 0.011 0.3282 0.469
Schistosoma mansoni tar DNA-binding protein 0.0133 0.4247 0.6092
Echinococcus multilocularis tar DNA binding protein 0.0133 0.4247 0.6092
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0197 0.6938 1
Echinococcus multilocularis muscleblind protein 1 0.018 0.624 0.8986
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0197 0.6938 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.008 0.1986 0.2257
Schistosoma mansoni tar DNA-binding protein 0.0133 0.4247 0.6092
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0197 0.6938 1
Echinococcus multilocularis transcription factor Dp 1 0.0046 0.0568 0.0748
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0225 0.0201
Loa Loa (eye worm) hypothetical protein 0.0037 0.0197 0.0169
Loa Loa (eye worm) hypothetical protein 0.018 0.624 0.7223
Loa Loa (eye worm) TAR-binding protein 0.0133 0.4247 0.4897
Schistosoma mansoni hypothetical protein 0.0041 0.0347 0.0427
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.008 0.1986 0.2863
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0151 0.5001 0.5
Schistosoma mansoni transient receptor potential channel 0.0073 0.1703 0.2397
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0197 0.6938 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.1986 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0197 0.6938 0.8039
Echinococcus granulosus TRP transient receptor potential channel 0.0041 0.0353 0.0509
Loa Loa (eye worm) MH2 domain-containing protein 0.0136 0.4355 0.5022
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0197 0.6938 0.8039
Echinococcus granulosus tar DNA binding protein 0.0133 0.4247 0.6122
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.008 0.1986 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0151 0.5001 0.5
Schistosoma mansoni tar DNA-binding protein 0.0133 0.4247 0.6092
Brugia malayi hypothetical protein 0.0041 0.0347 0.0344
Schistosoma mansoni transient receptor potential channel 0.0073 0.1703 0.2397
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.008 0.1986 0.2808
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.0347 0.0427
Trichomonas vaginalis set domain proteins, putative 0.0269 1 1
Brugia malayi hypothetical protein 0.0055 0.0963 0.1062
Plasmodium falciparum ataxin-2 like protein, putative 0.0055 0.0963 0.5
Mycobacterium ulcerans hypothetical protein 0.0151 0.5001 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0133 0.4247 0.4897
Echinococcus granulosus short transient receptor potential channel 6 0.0073 0.1703 0.2455
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.008 0.1986 0.2808
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.008 0.1986 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.1986 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.008 0.1986 0.2257
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0197 0.6938 1
Brugia malayi Transient-receptor-potential like protein 0.0041 0.0353 0.035
Echinococcus multilocularis transient receptor potential gamma protein 0.011 0.3282 0.469
Echinococcus multilocularis muscleblind protein 0.018 0.624 0.8986
Brugia malayi RNA binding protein 0.0133 0.4247 0.4897
Loa Loa (eye worm) hypothetical protein 0.0069 0.1548 0.1745
Echinococcus granulosus transient receptor potential ion channel A 0.0107 0.3127 0.4506
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0133 0.4247 0.4897
Loa Loa (eye worm) hypothetical protein 0.0041 0.0353 0.035
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.0347 0.05
Schistosoma mansoni hypothetical protein 0.0038 0.0225 0.0251
Loa Loa (eye worm) hypothetical protein 0.018 0.624 0.7223
Loa Loa (eye worm) RNA binding protein 0.0133 0.4247 0.4897
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0053 0.0076
Schistosoma mansoni tar DNA-binding protein 0.0133 0.4247 0.6092
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0151 0.5001 0.5
Loa Loa (eye worm) hypothetical protein 0.0055 0.0963 0.1062

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) 10 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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