Detailed information for compound 1851102

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 281.331 | Formula: C12H15N3O3S
  • H donors: 2 H acceptors: 4 LogP: 0.58 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ccnc2SC
  • InChi: 1S/C12H15N3O3S/c1-19-12-11-7(2-3-13-12)15(6-14-11)10-4-8(17)9(5-16)18-10/h2-3,6,8-10,16-17H,4-5H2,1H3/t8-,9+,10+/m0/s1
  • InChiKey: AMUNLBKSDQWGFY-IVZWLZJFSA-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
Echinococcus granulosus histone lysine n methyltransferase setb1 0.0034 0.0053 0.0066
Trypanosoma cruzi arginine N-methyltransferase, type II, putative 0.0043 0.011 0.1234
Schistosoma mansoni jumonji domain containing protein 0.0077 0.033 0.0409
Entamoeba histolytica Skb1 methyltransferase, putative 0.0067 0.0267 0.1098
Schistosoma mansoni hypothetical protein 0.0053 0.0172 0.0213
Echinococcus granulosus peregrin 0.0082 0.0363 0.0451
Echinococcus granulosus histone lysine N methyltransferase H3 lysine 36 0.0064 0.0249 0.0309
Echinococcus granulosus p2X purinoceptor 4 0.1269 0.8054 1
Loa Loa (eye worm) PWWP domain-containing protein 0.0053 0.0172 0.0172
Trypanosoma cruzi arginine N-methyltransferase, putative 0.0079 0.034 0.5992
Toxoplasma gondii DNA methyltransferase 2, putative 0.0228 0.1311 0.805
Brugia malayi Skb1 methyltransferase family protein 0.0067 0.0267 0.0257
Leishmania major hypothetical protein, conserved 0.0053 0.0172 0.1089
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0129 0.0667 0.0829
Schistosoma mansoni hypothetical protein 0.0053 0.0172 0.0213
Brugia malayi Histone-lysine N-methyltransferase, H3 lysine-79 specific 0.0268 0.1564 0.1555
Loa Loa (eye worm) hypothetical protein 0.0051 0.0159 0.0159
Schistosoma mansoni hypothetical protein 0.0172 0.0945 0.1173
Echinococcus granulosus protein arginine N methyltransferase 8 0.0031 0.0033 0.004
Echinococcus multilocularis disco interacting protein 2 0.0126 0.0646 0.0803
Schistosoma mansoni disco-interacting protein 2 (dip2) 0.0126 0.0646 0.0803
Trypanosoma brucei Protein arginine N-methyltransferase 1 catalytic subunit 0.0079 0.034 0.2299
Echinococcus granulosus methyltransferase protein 5 0.0048 0.0139 0.0172
Echinococcus multilocularis protein arginine N methyltransferase 5 0.0067 0.0267 0.0332
Schistosoma mansoni P2X receptor subunit 0.1269 0.8054 1
Echinococcus granulosus jumonji domain containing protein 0.0041 0.0098 0.0121
Brugia malayi S-adenosylmethionine decarboxylase proenzyme 0.0109 0.0534 0.0524
Schistosoma mansoni enhancer of zeste ezh 0.0202 0.1137 0.1412
Leishmania major arginine N-methyltransferase, type I 0.0048 0.0139 0.083
Echinococcus granulosus protein arginine methyltransferase 0.0031 0.0033 0.004
Trypanosoma cruzi arginine N-methyltransferase, putative 0.0079 0.034 0.5992
Trypanosoma brucei cytosine-specific DNA methylase, putative 0.0228 0.1311 1
Plasmodium vivax protein arginine N-methyltransferase 5, putative 0.0067 0.0267 0.1901
Loa Loa (eye worm) hypothetical protein 0.0109 0.054 0.054
Loa Loa (eye worm) hypothetical protein 0.0268 0.1564 0.1564
Echinococcus granulosus S adenosylmethionine decarboxylase proenzyme 0.0109 0.0534 0.0663
Echinococcus granulosus p2X purinoceptor 4 0.1269 0.8054 1
Trypanosoma brucei S-adenosylmethionine decarboxylase 0.0109 0.0534 0.3837
Echinococcus multilocularis p2X purinoceptor 4 0.1269 0.8054 1
Loa Loa (eye worm) hypothetical protein 0.0113 0.056 0.056
Loa Loa (eye worm) hypothetical protein 0.0126 0.0646 0.0646
Echinococcus multilocularis lysine specific demethylase 5A 0.0036 0.0063 0.0078
Trypanosoma brucei protein arginine n-methyltransferase 7 0.0048 0.0139 0.0697
Brugia malayi Carm1-pending protein 0.0166 0.0906 0.0896
Schistosoma mansoni protein arginine N-methyltransferase 1 0.0031 0.0033 0.004
Echinococcus multilocularis jumonji domain containing protein 0.0041 0.0098 0.0121
Loa Loa (eye worm) hypothetical protein 0.0053 0.0172 0.0172
Entamoeba histolytica hypothetical protein 0.0079 0.034 0.1722
Toxoplasma gondii histone arginine methyltransferase PRMT3 0.0048 0.0139 0.0726
Echinococcus multilocularis histone lysine n methyltransferase suv420h1 0.0137 0.0718 0.0892
Toxoplasma gondii histone arginine methyltransferase PRMT4/CARM1 0.0166 0.0906 0.552
Plasmodium falciparum S-adenosylmethionine decarboxylase/ornithine decarboxylase 0.0053 0.0173 0.0943
Leishmania major arginine N-methyltransferase, type III, putative;with=GeneDB:Tb927.7.5490 0.0048 0.0139 0.083
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0048 0.0139 0.012
Schistosoma mansoni protein arginine N-methyltransferase 1 0.0031 0.0033 0.004
Trypanosoma brucei S-adenosylmethionine decarboxylase 0.0109 0.0534 0.3837
Entamoeba histolytica DNA (cytosine-5)-methyltransferase, putative 0.0228 0.1311 1
Echinococcus multilocularis protein arginine N methyltransferase 7 0.0048 0.0139 0.0172
Echinococcus granulosus hepatoma derived growth factor protein 0.0053 0.0172 0.0213
Schistosoma mansoni SET domain protein 0.0066 0.0259 0.0322
Trypanosoma cruzi transcription elongation factor-like protein, putative 0.0053 0.0172 0.2503
Onchocerca volvulus 0.0139 0.073 0.0799
Leishmania major arginine N-methyltransferase, type II, putative;with=GeneDB:Tb927.10.640 0.0043 0.011 0.0609
Trypanosoma cruzi MIZ/SP-RING zinc finger, putative 0.0053 0.0172 0.2503
Echinococcus multilocularis peregrin 0.0082 0.0363 0.0451
Onchocerca volvulus 0.0131 0.0682 0.0745
Brugia malayi F/Y-rich N-terminus family protein 0.003 0.0024 0.0013
Brugia malayi hypothetical protein 0.0053 0.0172 0.0161
Echinococcus multilocularis histone arginine methyltransferase CARMER 0.0166 0.0906 0.1125
Echinococcus granulosus histone lysine n methyltransferase suv420h1 0.0137 0.0718 0.0892
Loa Loa (eye worm) protein arginine N-methyltransferase 0.0048 0.0139 0.0139
Trypanosoma cruzi hypothetical protein, conserved 0.0053 0.0172 0.2503
Schistosoma mansoni P2X receptor subunit 0.1269 0.8054 1
Brugia malayi hypothetical protein 0.0079 0.034 0.033
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.019 0.1059 0.1315
Toxoplasma gondii histone arginine methyltransferase PRMT1 0.0031 0.0033 0.0063
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0239 0.1376 0.1709
Toxoplasma gondii bicoid-interacting protein BIN3 0.0048 0.0139 0.0726
Loa Loa (eye worm) hypothetical protein 0.0079 0.034 0.034
Schistosoma mansoni jumonji/arid domain-containing protein 0.0037 0.0074 0.0091
Brugia malayi Pre-SET motif family protein 0.1279 0.8117 0.8115
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0097 0.0459 0.0569
Plasmodium vivax protein arginine N-methyltransferase 1, putative 0.0031 0.0033 0.0078
Toxoplasma gondii hypothetical protein 0.0034 0.0051 0.0177
Trypanosoma brucei S-adenosylmethionine decarboxylase proenzyme, putative 0.0109 0.0534 0.3837
Echinococcus multilocularis p2X purinoceptor 4 0.1269 0.8054 1
Brugia malayi PWWP domain containing protein 0.0053 0.0172 0.0161
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0028 0.0013 0.0016
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0048 0.0139 0.012
Echinococcus multilocularis geminin 0.0172 0.0945 0.1173
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0028 0.0011 0.0013
Entamoeba histolytica arginine N-methyltransferase protein, putative 0.0079 0.034 0.1722
Trypanosoma cruzi transcription elongation factor s-II, putative 0.0053 0.0172 0.2503
Echinococcus granulosus PHD finger protein rhinoceros 0.003 0.0022 0.0028
Brugia malayi Bromodomain containing protein 0.003 0.0022 0.0012
Onchocerca volvulus 0.0126 0.0646 0.0705
Toxoplasma gondii C-5 cytosine-specific DNA methylase superfamily protein 0.0228 0.1311 0.805
Schistosoma mansoni hypothetical protein 0.0053 0.0172 0.0213
Schistosoma mansoni protein arginine N-methyltransferase 1 0.0031 0.0033 0.004
Leishmania major hypothetical protein, conserved 0.0034 0.0051 0.0142
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.019 0.1059 0.1315
Loa Loa (eye worm) SET domain-containing protein 0.0137 0.0718 0.0718
Schistosoma mansoni hypothetical protein 0.0172 0.0945 0.1173
Leishmania major modification methylase-like protein 0.0228 0.1311 1
Echinococcus granulosus lysine specific demethylase 5A 0.0037 0.0074 0.0091
Brugia malayi SET domain containing protein 0.0137 0.0718 0.0708
Trypanosoma brucei transcription elongation factor s-II, putative 0.0053 0.0172 0.096
Echinococcus multilocularis hepatoma derived growth factor protein 0.0053 0.0172 0.0213
Plasmodium vivax S-adenosylmethionine decarboxylase-ornithine decarboxylase, putative 0.0053 0.0173 0.1171
Trypanosoma cruzi S-adenosylmethionine decarboxylase proenzyme, putative 0.0109 0.0534 1
Plasmodium falciparum histone-lysine N-methyltransferase, putative 0.0084 0.0372 0.2185
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0129 0.0667 0.403
Schistosoma mansoni cpg binding protein 0.0141 0.0741 0.092
Brugia malayi PHD-finger family protein 0.003 0.0022 0.0012
Echinococcus granulosus microtubule associated protein 2 0.0705 0.4396 0.5459
Schistosoma mansoni hypothetical protein 0.0053 0.0173 0.0215
Echinococcus granulosus histone lysine methyltransferase setb 0.019 0.1059 0.1315
Echinococcus granulosus protein arginine N methyltransferase 7 0.0048 0.0139 0.0172
Loa Loa (eye worm) hypothetical protein 0.019 0.1059 0.1059
Brugia malayi CXXC zinc finger family protein 0.0139 0.073 0.072
Toxoplasma gondii hypothetical protein 0.0277 0.1623 1
Loa Loa (eye worm) hypothetical protein 0.157 1 1
Onchocerca volvulus 0.0053 0.0172 0.0169
Schistosoma mansoni protein arginine n-methyltransferase 0.0166 0.0906 0.1125
Loa Loa (eye worm) SET domain-containing protein 0.0202 0.1137 0.1137
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.003 0.0022 0.0028
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0277 0.1623 1
Brugia malayi hypothetical protein 0.0053 0.0172 0.0161
Echinococcus granulosus probable protein arginine n-methyltransferase 0.0312 0.1852 0.23
Schistosoma mansoni cpg binding protein 0.0139 0.073 0.0907
Echinococcus multilocularis DNA methyltransferase 2, putative 0.0228 0.1311 0.1627
Giardia lamblia PHD finger protein 15 0.003 0.0022 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.1279 0.8117 0.8117
Toxoplasma gondii histone arginine methyltransferase PRMT5 0.0067 0.0267 0.153
Echinococcus multilocularis PWWP domain containing protein 2A 0.0053 0.0172 0.0213
Entamoeba histolytica hypothetical protein 0.0053 0.0172 0.0283
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0048 0.0139 0.012
Schistosoma mansoni phd finger protein 0.0053 0.0172 0.0213
Schistosoma mansoni cpg binding protein 0.0141 0.0741 0.092
Schistosoma mansoni shk1 kinase-binding protein 0.0067 0.0267 0.0332
Loa Loa (eye worm) Carm1-pending protein 0.0166 0.0906 0.0906
Echinococcus multilocularis protein arginine methyltransferase 0.0031 0.0033 0.004
Echinococcus granulosus cpg binding protein 0.0141 0.0741 0.092
Brugia malayi Pre-SET motif family protein 0.0163 0.089 0.088
Echinococcus multilocularis PWWP domain containing protein 2A 0.0053 0.0172 0.0213
Toxoplasma gondii histone lysine methyltransferase SET1 0.0067 0.0263 0.1505
Plasmodium vivax SET domain protein, putative 0.0129 0.0667 0.5006
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0028 0.0011 0.0013
Loa Loa (eye worm) CXXC zinc finger family protein 0.0139 0.073 0.073
Echinococcus multilocularis histone lysine N methyltransferase, H3 lysine 36 0.0064 0.0249 0.0309
Echinococcus multilocularis histone lysine n methyltransferase setb1 0.0034 0.0053 0.0066
Echinococcus granulosus protein arginine N methyltransferase 5 0.0067 0.0267 0.0332
Plasmodium vivax histone-lysine N-methyltransferase, putative 0.0084 0.0372 0.2715
Plasmodium falciparum DNA (cytosine-5)-methyltransferase 0.0228 0.1311 0.805
Brugia malayi SET domain containing protein 0.0028 0.0012 0.0002
Echinococcus granulosus SET and MYND domain containing protein 3 0.0072 0.0295 0.0367
Brugia malayi Disco-interacting protein 2 homolog 0.0126 0.0646 0.0636
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0073 0.0306 0.038
Trypanosoma cruzi arginine N-methyltransferase, type I 0.0048 0.0139 0.1817
Onchocerca volvulus 0.0239 0.1376 0.1529
Echinococcus granulosus histone lysine N methyltransferase Ez 0.0202 0.1137 0.1412
Schistosoma mansoni jumonji/arid domain-containing protein 0.0037 0.0074 0.0091
Trypanosoma brucei arginine N-methyltransferase, type II 0.0043 0.011 0.0473
Schistosoma mansoni suppressor of variegation 4-20-related 0.0137 0.0718 0.0892
Leishmania major S-adenosylmethionine decarboxylase 0.0109 0.0534 0.3925
Brugia malayi SET domain containing protein 0.0121 0.0616 0.0606
Brugia malayi SET domain containing protein 0.0202 0.1137 0.1128
Plasmodium vivax DNA (cytosine-5)-methyltransferase, putative 0.0228 0.1311 1
Onchocerca volvulus 0.1396 0.8877 1
Echinococcus multilocularis cpg binding protein 0.0141 0.0741 0.092
Brugia malayi jmjC domain containing protein 0.0097 0.0459 0.0448
Trichomonas vaginalis shk1 kinase-binding protein, putative 0.0043 0.011 0.0088
Echinococcus granulosus disco interacting protein 2 0.0126 0.0646 0.0803
Schistosoma mansoni DNA (cytosine-5)-methyltransferase 0.0228 0.1311 0.1627
Trypanosoma cruzi protein arginine n-methyltransferase 7 0.0048 0.0139 0.1817
Echinococcus granulosus histone arginine methyltransferase CARMER 0.0166 0.0906 0.1125
Echinococcus granulosus PWWP domain containing protein 2A 0.0053 0.0172 0.0213
Echinococcus multilocularis histone lysine N methyltransferase E(z) 0.0202 0.1137 0.1412
Echinococcus granulosus histone h3 methyltransferase 0.0268 0.1564 0.1942
Echinococcus granulosus DNA methyltransferase 2, putative 0.0228 0.1311 0.1627
Loa Loa (eye worm) S-adenosylmethionine decarboxylase proenzyme 0.0109 0.0534 0.0534
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.157 1 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0152 0.0813 0.101
Schistosoma mansoni hypothetical protein 0.0048 0.0139 0.0172
Plasmodium falciparum protein arginine N-methyltransferase 1 0.0031 0.0033 0.0063
Trichomonas vaginalis set domain proteins, putative 0.1396 0.8877 1
Loa Loa (eye worm) hypothetical protein 0.157 1 1
Schistosoma mansoni P2X receptor subunit 0.1269 0.8054 1
Schistosoma mansoni hepatoma derived growth factor 0.0053 0.0172 0.0213
Echinococcus multilocularis SET and MYND domain containing protein 3 0.0072 0.0295 0.0367
Echinococcus multilocularis protein arginine N methyltransferase 8 0.0031 0.0033 0.004
Echinococcus granulosus p2X purinoceptor 4 0.1269 0.8054 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0097 0.0459 0.0569
Trypanosoma cruzi hypothetical protein, conserved 0.0053 0.0172 0.2503
Plasmodium falciparum protein arginine N-methyltransferase 5, putative 0.0067 0.0267 0.153
Brugia malayi Protein arginine N-methyltransferase 0.0048 0.0139 0.0128
Schistosoma mansoni P2X receptor subunit 0.1269 0.8054 1
Echinococcus multilocularis PHD finger protein rhinoceros 0.003 0.0022 0.0028
Schistosoma mansoni histone J3 methyltransferase 0.0268 0.1564 0.1942
Brugia malayi jmjC domain containing protein 0.0037 0.0074 0.0063
Schistosoma mansoni hepatoma derived growth factor 0.0053 0.0172 0.0213
Echinococcus granulosus PWWP domain containing protein 2A 0.0053 0.0172 0.0213
Loa Loa (eye worm) hypothetical protein 0.003 0.0022 0.0022
Echinococcus granulosus geminin 0.0172 0.0945 0.1173
Leishmania major hypothetical protein, conserved 0.0034 0.0051 0.0142
Loa Loa (eye worm) jmjC domain-containing protein 0.0037 0.0074 0.0074
Echinococcus multilocularis S adenosylmethionine decarboxylase proenzyme 0.0109 0.0534 0.0663
Leishmania major histone-lysine N-methyltransferase, putative 0.0034 0.0051 0.0142
Schistosoma mansoni hypothetical protein 0.003 0.0022 0.0028
Loa Loa (eye worm) PHD-finger family protein 0.003 0.0022 0.0022
Trichomonas vaginalis shk1 kinase-binding protein, putative 0.0043 0.011 0.0088
Loa Loa (eye worm) Skb1 methyltransferase 0.0067 0.0267 0.0267
Trypanosoma cruzi arginine N-methyltransferase, type I 0.0048 0.0139 0.1817
Loa Loa (eye worm) hypothetical protein 0.007 0.0283 0.0283
Echinococcus multilocularis microtubule associated protein 2 0.0705 0.4396 0.5459
Trypanosoma cruzi S-adenosylmethionine decarboxylase proenzyme, putative 0.0109 0.0534 1
Toxoplasma gondii hypothetical protein 0.0053 0.0172 0.0933
Loa Loa (eye worm) jmjC domain-containing protein 0.0061 0.0227 0.0227
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0129 0.0667 0.0829
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.019 0.1059 0.1315
Echinococcus multilocularis histone h3 methyltransferase 0.0268 0.1564 0.1942
Echinococcus multilocularis p2X purinoceptor 4 0.1269 0.8054 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0053 0.0053
Onchocerca volvulus 0.0053 0.0172 0.0169
Schistosoma mansoni microtubule-associated protein tau 0.0705 0.4396 0.5459
Trypanosoma cruzi arginine N-methyltransferase, type III 0.0048 0.0139 0.1817

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) < 5 % Inhibition of lymphocyte-mediated cytolysis at a concentratioon of 100 uM in [51Cr]- labelled EL4 leukemia cells ChEMBL. 3941408
Inhibition (functional) = 30 % Compound was tested for inhibition of mouse connective tissue cell (L) growth at a concentration of 100 uM ChEMBL. 3941408

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

No literature references available for this target.

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