Detailed information for compound 838064

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 328.389 | Formula: C16H16N4O2S
  • H donors: 1 H acceptors: 4 LogP: 1.59 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)C(C(=O)C)Sc1nnc(n1C)c1c[nH]c2c1cccc2
  • InChi: 1S/C16H16N4O2S/c1-9(21)14(10(2)22)23-16-19-18-15(20(16)3)12-8-17-13-7-5-4-6-11(12)13/h4-8,14,17H,1-3H3
  • InChiKey: TYZYQHFSNVIGCA-UHFFFAOYSA-N  


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
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0132 0.1877 1
Loa Loa (eye worm) acetyltransferase 0.0146 0.2085 0.6831
Loa Loa (eye worm) hypothetical protein 0.0132 0.1877 0.615
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.0877 0.4343
Brugia malayi CHE-14 protein 0.0054 0.0694 0.1989
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0049 0.0619 0.1158
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0592 0.0445
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.001 0.0019 0.0002
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0043 0.0518 0.4238
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0154 0.014
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0075 0.1014 0.5
Echinococcus granulosus transcription factor Dp 1 0.0038 0.0451 0.0302
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0323 0.0172
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0075 0.1014 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0146 0.2085 0.1961
Schistosoma mansoni ATP synthase F0 subunit 6 0.0229 0.3345 0.3241
Echinococcus granulosus tumor protein p63 0.0326 0.4828 0.4747
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0066 0.0877 0.2872
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0132 0.1877 0.6008
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0132 0.1877 0.175
Plasmodium falciparum histone acetyltransferase GCN5 0.0039 0.0464 0.3606
Loa Loa (eye worm) hypothetical protein 0.0048 0.0592 0.194
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0075 0.1014 1
Schistosoma mansoni microtubule-associated protein tau 0.0666 1 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0075 0.1014 0.2799
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0323 0.0172
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0132 0.1877 1
Echinococcus granulosus Niemann Pick C1 protein 0.0054 0.0694 0.0549
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0043 0.0518 0.5018
Toxoplasma gondii exonuclease III APE 0.0019 0.0154 0.1353
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0306 0.0155
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0323 0.0172
Brugia malayi Probable ClpP-like protease 0.0075 0.1014 0.3077
Loa Loa (eye worm) hypothetical protein 0.0075 0.1014 0.3323
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0075 0.1014 1
Echinococcus granulosus peptidase Clp S14 family 0.0049 0.0619 0.0472
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0062 0.0809 0.2277
Echinococcus granulosus Protein patched homolog 1 0.0054 0.0694 0.0549
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0062 0.0809 0.2277
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0323 0.0172
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0054 0.0694 0.0549
Schistosoma mansoni hypothetical protein 0.0171 0.246 0.2343
Echinococcus multilocularis protein dispatched 1 0.0054 0.0694 0.0549
Onchocerca volvulus 0.0238 0.3493 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0154 0.1704
Echinococcus multilocularis Niemann Pick C1 protein 0.0054 0.0694 0.0549
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0075 0.1014 0.0874
Brugia malayi Pre-SET motif family protein 0.0209 0.3052 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0323 0.0172
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0132 0.1877 1
Echinococcus granulosus sterol regulatory element binding protein 0.0054 0.0694 0.0549
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0146 0.2085 0.1961
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0049 0.0619 0.1457
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit A 0.0229 0.3345 1
Schistosoma mansoni hypothetical protein 0.01 0.1392 0.1257
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0066 0.0877 0.2609
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0154 0.039
Toxoplasma gondii hypothetical protein 0.0026 0.0262 0.2436
Loa Loa (eye worm) hypothetical protein 0.0054 0.0694 0.2273
Giardia lamblia Histone acetyltransferase GCN5 0.0039 0.0464 0.563
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.001 0.0019 0.0002
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0075 0.1014 0.2799
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0066 0.0877 0.0734
Echinococcus multilocularis geminin 0.0171 0.246 0.2343
Echinococcus multilocularis sterol regulatory element binding protein 0.0054 0.0694 0.0549
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0043 0.0518 0.1439
Schistosoma mansoni peptidase Clp (S14 family) 0.0075 0.1014 0.0874
Loa Loa (eye worm) cytochrome P450 family protein 0.0016 0.0108 0.0355
Trichomonas vaginalis conserved hypothetical protein 0.0054 0.0694 0.1944
Echinococcus granulosus geminin 0.0171 0.246 0.2343
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0132 0.1877 0.5465
Plasmodium vivax SET domain protein, putative 0.003 0.0323 0.1965
Mycobacterium tuberculosis Probable ATP synthase a chain AtpB (protein 6) 0.0229 0.3345 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0016 0.0108 0.0355
Loa Loa (eye worm) CYP4Cod1 0.0016 0.0108 0.0355
Echinococcus granulosus histone acetyltransferase KAT2B 0.0043 0.0518 0.037
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0026 0.0262 0.1252
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0043 0.0518 0.5018
Brugia malayi Pre-SET motif family protein 0.003 0.0323 0.0729
Schistosoma mansoni patched 1 0.0054 0.0694 0.0549
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0154 0.0154
Mycobacterium ulcerans F0F1 ATP synthase subunit A 0.0229 0.3345 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.0877 0.4343
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0054 0.0694 0.2273
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0075 0.1014 0.2441
Trypanosoma brucei RNA helicase, putative 0.01 0.1392 0.7256
Loa Loa (eye worm) hypothetical protein 0.003 0.0323 0.1058
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0209 0.3052 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0154 0.0257
Mycobacterium leprae PROBABLE ATP SYNTHASE A CHAIN ATPB (PROTEIN 6) 0.0229 0.3345 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0142 0.2023 0.1898
Echinococcus multilocularis transcription factor Dp 1 0.0038 0.0451 0.0302
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0062 0.0809 0.2277
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0154 0.1578
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0066 0.0877 0.0734
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0026 0.0262 0.1252
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0066 0.0877 1
Trichomonas vaginalis MYB, putative 0.001 0.0019 0.0002
Schistosoma mansoni hypothetical protein 0.0171 0.246 0.2343
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0075 0.1014 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0049 0.0619 0.1457
Echinococcus multilocularis protein patched 0.0054 0.0694 0.0549
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0323 0.3053
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0132 0.1877 1
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0132 0.1877 0.175
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0154 0.039
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0075 0.1014 0.5
Entamoeba histolytica acetyltransferase, GNAT family 0.0039 0.0464 0.5193
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0066 0.0877 0.4343
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0075 0.1014 0.0874
Brugia malayi acetyltransferase, GNAT family protein 0.0146 0.2085 0.6714
Echinococcus multilocularis peptidase Clp (S14 family) 0.0049 0.0619 0.0472
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0075 0.1014 0.2696
Echinococcus multilocularis tumor protein p63 0.0326 0.4828 0.4747
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0323 0.0172
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0075 0.1014 1
Trichomonas vaginalis set domain proteins, putative 0.0238 0.3493 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0154 0.0257
Onchocerca volvulus 0.0048 0.0592 0.0849
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0323 0.0172
Trichomonas vaginalis bromodomain-containing protein, putative 0.0043 0.0518 0.1439
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0132 0.1877 0.175
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.0877 0.4343
Echinococcus multilocularis microtubule associated protein 2 0.0666 1 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0154 0.0504
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0154 0.0257
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0062 0.0809 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0026 0.0262 0.1252
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0066 0.0877 0.0734
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0154 0.0257

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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