Detailed information for compound 43696

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: OCC1OC(CC1O)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
  • InChiKey: AMUNLBKSDQWGFY-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
Echinococcus multilocularis geminin 0.0172 0.0945 0.1173
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0048 0.0139 0.012
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
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0028 0.0011 0.0013
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
Brugia malayi Pre-SET motif family protein 0.1279 0.8117 0.8115
Echinococcus multilocularis p2X purinoceptor 4 0.1269 0.8054 1
Toxoplasma gondii hypothetical protein 0.0034 0.0051 0.0177
Trypanosoma brucei S-adenosylmethionine decarboxylase proenzyme, putative 0.0109 0.0534 0.3837
Schistosoma mansoni protein arginine N-methyltransferase 1 0.0031 0.0033 0.004
Schistosoma mansoni hypothetical protein 0.0172 0.0945 0.1173
Loa Loa (eye worm) SET domain-containing protein 0.0137 0.0718 0.0718
Leishmania major hypothetical protein, conserved 0.0034 0.0051 0.0142
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.019 0.1059 0.1315
Trypanosoma cruzi transcription elongation factor s-II, putative 0.0053 0.0172 0.2503
Entamoeba histolytica arginine N-methyltransferase protein, putative 0.0079 0.034 0.1722
Schistosoma mansoni hypothetical protein 0.0053 0.0172 0.0213
Toxoplasma gondii C-5 cytosine-specific DNA methylase superfamily protein 0.0228 0.1311 0.805
Brugia malayi Bromodomain containing protein 0.003 0.0022 0.0012
Echinococcus granulosus PHD finger protein rhinoceros 0.003 0.0022 0.0028
Onchocerca volvulus 0.0126 0.0646 0.0705
Trypanosoma brucei transcription elongation factor s-II, putative 0.0053 0.0172 0.096
Leishmania major modification methylase-like protein 0.0228 0.1311 1
Brugia malayi SET domain containing protein 0.0137 0.0718 0.0708
Echinococcus granulosus lysine specific demethylase 5A 0.0037 0.0074 0.0091
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
Echinococcus multilocularis hepatoma derived growth factor protein 0.0053 0.0172 0.0213
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0129 0.0667 0.403
Plasmodium falciparum histone-lysine N-methyltransferase, putative 0.0084 0.0372 0.2185
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
Trypanosoma brucei S-adenosylmethionine decarboxylase 0.0109 0.0534 0.3837
Onchocerca volvulus 0.0131 0.0682 0.0745
Trypanosoma cruzi MIZ/SP-RING zinc finger, putative 0.0053 0.0172 0.2503
Echinococcus multilocularis peregrin 0.0082 0.0363 0.0451
Leishmania major arginine N-methyltransferase, type II, putative;with=GeneDB:Tb927.10.640 0.0043 0.011 0.0609
Brugia malayi F/Y-rich N-terminus family protein 0.003 0.0024 0.0013
Trypanosoma cruzi transcription elongation factor-like protein, putative 0.0053 0.0172 0.2503
Schistosoma mansoni SET domain protein 0.0066 0.0259 0.0322
Onchocerca volvulus 0.0139 0.073 0.0799
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
Echinococcus multilocularis histone arginine methyltransferase CARMER 0.0166 0.0906 0.1125
Brugia malayi hypothetical protein 0.0053 0.0172 0.0161
Toxoplasma gondii histone arginine methyltransferase PRMT1 0.0031 0.0033 0.0063
Toxoplasma gondii bicoid-interacting protein BIN3 0.0048 0.0139 0.0726
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0239 0.1376 0.1709
Schistosoma mansoni jumonji/arid domain-containing protein 0.0037 0.0074 0.0091
Loa Loa (eye worm) hypothetical protein 0.0079 0.034 0.034
Brugia malayi hypothetical protein 0.0079 0.034 0.033
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.019 0.1059 0.1315
Schistosoma mansoni P2X receptor subunit 0.1269 0.8054 1
Trypanosoma cruzi hypothetical protein, conserved 0.0053 0.0172 0.2503
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
Echinococcus granulosus p2X purinoceptor 4 0.1269 0.8054 1
Echinococcus granulosus S adenosylmethionine decarboxylase proenzyme 0.0109 0.0534 0.0663
Loa Loa (eye worm) hypothetical protein 0.0268 0.1564 0.1564
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
Brugia malayi Carm1-pending protein 0.0166 0.0906 0.0896
Loa Loa (eye worm) hypothetical protein 0.0113 0.056 0.056
Trypanosoma brucei S-adenosylmethionine decarboxylase 0.0109 0.0534 0.3837
Echinococcus multilocularis p2X purinoceptor 4 0.1269 0.8054 1
Trypanosoma brucei protein arginine n-methyltransferase 7 0.0048 0.0139 0.0697
Echinococcus multilocularis lysine specific demethylase 5A 0.0036 0.0063 0.0078
Loa Loa (eye worm) hypothetical protein 0.0126 0.0646 0.0646
Toxoplasma gondii histone arginine methyltransferase PRMT3 0.0048 0.0139 0.0726
Echinococcus multilocularis jumonji domain containing protein 0.0041 0.0098 0.0121
Schistosoma mansoni protein arginine N-methyltransferase 1 0.0031 0.0033 0.004
Entamoeba histolytica hypothetical protein 0.0079 0.034 0.1722
Loa Loa (eye worm) hypothetical protein 0.0053 0.0172 0.0172
Toxoplasma gondii histone arginine methyltransferase PRMT4/CARM1 0.0166 0.0906 0.552
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
Plasmodium falciparum S-adenosylmethionine decarboxylase/ornithine decarboxylase 0.0053 0.0173 0.0943
Echinococcus multilocularis histone lysine n methyltransferase suv420h1 0.0137 0.0718 0.0892
Entamoeba histolytica Skb1 methyltransferase, putative 0.0067 0.0267 0.1098
Schistosoma mansoni hypothetical protein 0.0053 0.0172 0.0213
Echinococcus granulosus p2X purinoceptor 4 0.1269 0.8054 1
Echinococcus granulosus histone lysine N methyltransferase H3 lysine 36 0.0064 0.0249 0.0309
Echinococcus granulosus peregrin 0.0082 0.0363 0.0451
Trypanosoma cruzi arginine N-methyltransferase, type II, putative 0.0043 0.011 0.1234
Echinococcus granulosus histone lysine n methyltransferase setb1 0.0034 0.0053 0.0066
Schistosoma mansoni jumonji domain containing protein 0.0077 0.033 0.0409
Schistosoma mansoni hypothetical protein 0.0053 0.0172 0.0213
Loa Loa (eye worm) hypothetical protein 0.0051 0.0159 0.0159
Brugia malayi Histone-lysine N-methyltransferase, H3 lysine-79 specific 0.0268 0.1564 0.1555
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0129 0.0667 0.0829
Echinococcus granulosus protein arginine N methyltransferase 8 0.0031 0.0033 0.004
Schistosoma mansoni hypothetical protein 0.0172 0.0945 0.1173
Echinococcus multilocularis disco interacting protein 2 0.0126 0.0646 0.0803
Brugia malayi Skb1 methyltransferase family protein 0.0067 0.0267 0.0257
Trypanosoma cruzi arginine N-methyltransferase, putative 0.0079 0.034 0.5992
Toxoplasma gondii DNA methyltransferase 2, putative 0.0228 0.1311 0.805
Loa Loa (eye worm) PWWP domain-containing protein 0.0053 0.0172 0.0172
Leishmania major hypothetical protein, conserved 0.0053 0.0172 0.1089
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
Schistosoma mansoni enhancer of zeste ezh 0.0202 0.1137 0.1412
Brugia malayi S-adenosylmethionine decarboxylase proenzyme 0.0109 0.0534 0.0524
Leishmania major arginine N-methyltransferase, type I 0.0048 0.0139 0.083
Schistosoma mansoni P2X receptor subunit 0.1269 0.8054 1
Echinococcus multilocularis protein arginine N methyltransferase 5 0.0067 0.0267 0.0332
Echinococcus granulosus methyltransferase protein 5 0.0048 0.0139 0.0172
Echinococcus granulosus jumonji domain containing protein 0.0041 0.0098 0.0121
Loa Loa (eye worm) jmjC domain-containing protein 0.0037 0.0074 0.0074
Leishmania major hypothetical protein, conserved 0.0034 0.0051 0.0142
Echinococcus multilocularis S adenosylmethionine decarboxylase proenzyme 0.0109 0.0534 0.0663
Brugia malayi jmjC domain containing protein 0.0037 0.0074 0.0063
Schistosoma mansoni histone J3 methyltransferase 0.0268 0.1564 0.1942
Echinococcus granulosus geminin 0.0172 0.0945 0.1173
Loa Loa (eye worm) hypothetical protein 0.003 0.0022 0.0022
Echinococcus granulosus PWWP domain containing protein 2A 0.0053 0.0172 0.0213
Schistosoma mansoni hepatoma derived growth factor 0.0053 0.0172 0.0213
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) hypothetical protein 0.007 0.0283 0.0283
Trypanosoma cruzi arginine N-methyltransferase, type I 0.0048 0.0139 0.1817
Loa Loa (eye worm) Skb1 methyltransferase 0.0067 0.0267 0.0267
Leishmania major histone-lysine N-methyltransferase, putative 0.0034 0.0051 0.0142
Schistosoma mansoni hypothetical protein 0.003 0.0022 0.0028
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
Loa Loa (eye worm) jmjC domain-containing protein 0.0061 0.0227 0.0227
Trypanosoma cruzi S-adenosylmethionine decarboxylase proenzyme, putative 0.0109 0.0534 1
Toxoplasma gondii hypothetical protein 0.0053 0.0172 0.0933
Echinococcus multilocularis microtubule associated protein 2 0.0705 0.4396 0.5459
Trypanosoma cruzi arginine N-methyltransferase, type III 0.0048 0.0139 0.1817
Schistosoma mansoni microtubule-associated protein tau 0.0705 0.4396 0.5459
Echinococcus multilocularis histone h3 methyltransferase 0.0268 0.1564 0.1942
Echinococcus multilocularis p2X purinoceptor 4 0.1269 0.8054 1
Onchocerca volvulus 0.0053 0.0172 0.0169
Loa Loa (eye worm) hypothetical protein 0.0034 0.0053 0.0053
Brugia malayi jmjC domain containing protein 0.0097 0.0459 0.0448
Echinococcus multilocularis cpg binding protein 0.0141 0.0741 0.092
Trichomonas vaginalis shk1 kinase-binding protein, putative 0.0043 0.011 0.0088
Brugia malayi SET domain containing protein 0.0121 0.0616 0.0606
Brugia malayi SET domain containing protein 0.0202 0.1137 0.1128
Onchocerca volvulus 0.1396 0.8877 1
Plasmodium vivax DNA (cytosine-5)-methyltransferase, putative 0.0228 0.1311 1
Echinococcus multilocularis histone lysine N methyltransferase E(z) 0.0202 0.1137 0.1412
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.157 1 1
Loa Loa (eye worm) S-adenosylmethionine decarboxylase proenzyme 0.0109 0.0534 0.0534
Echinococcus granulosus histone h3 methyltransferase 0.0268 0.1564 0.1942
Echinococcus granulosus DNA methyltransferase 2, putative 0.0228 0.1311 0.1627
Trypanosoma cruzi protein arginine n-methyltransferase 7 0.0048 0.0139 0.1817
Schistosoma mansoni DNA (cytosine-5)-methyltransferase 0.0228 0.1311 0.1627
Echinococcus granulosus disco interacting protein 2 0.0126 0.0646 0.0803
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 SET and MYND domain containing protein 3 0.0072 0.0295 0.0367
Schistosoma mansoni hepatoma derived growth factor 0.0053 0.0172 0.0213
Echinococcus multilocularis protein arginine N methyltransferase 8 0.0031 0.0033 0.004
Schistosoma mansoni hypothetical protein 0.0048 0.0139 0.0172
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0152 0.0813 0.101
Trichomonas vaginalis set domain proteins, putative 0.1396 0.8877 1
Plasmodium falciparum protein arginine N-methyltransferase 1 0.0031 0.0033 0.0063
Schistosoma mansoni P2X receptor subunit 0.1269 0.8054 1
Loa Loa (eye worm) hypothetical protein 0.157 1 1
Brugia malayi Protein arginine N-methyltransferase 0.0048 0.0139 0.0128
Echinococcus multilocularis PHD finger protein rhinoceros 0.003 0.0022 0.0028
Schistosoma mansoni P2X receptor subunit 0.1269 0.8054 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0097 0.0459 0.0569
Echinococcus granulosus p2X purinoceptor 4 0.1269 0.8054 1
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
Echinococcus multilocularis histone lysine n methyltransferase setb1 0.0034 0.0053 0.0066
Echinococcus multilocularis histone lysine N methyltransferase, H3 lysine 36 0.0064 0.0249 0.0309
Toxoplasma gondii histone lysine methyltransferase SET1 0.0067 0.0263 0.1505
Echinococcus multilocularis PWWP domain containing protein 2A 0.0053 0.0172 0.0213
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
Plasmodium falciparum DNA (cytosine-5)-methyltransferase 0.0228 0.1311 0.805
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
Brugia malayi Disco-interacting protein 2 homolog 0.0126 0.0646 0.0636
Trypanosoma cruzi arginine N-methyltransferase, type I 0.0048 0.0139 0.1817
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0073 0.0306 0.038
Onchocerca volvulus 0.0239 0.1376 0.1529
Echinococcus granulosus SET and MYND domain containing protein 3 0.0072 0.0295 0.0367
Brugia malayi SET domain containing protein 0.0028 0.0012 0.0002
Schistosoma mansoni suppressor of variegation 4-20-related 0.0137 0.0718 0.0892
Trypanosoma brucei arginine N-methyltransferase, type II 0.0043 0.011 0.0473
Schistosoma mansoni jumonji/arid domain-containing protein 0.0037 0.0074 0.0091
Leishmania major S-adenosylmethionine decarboxylase 0.0109 0.0534 0.3925
Echinococcus granulosus histone lysine N methyltransferase Ez 0.0202 0.1137 0.1412
Echinococcus granulosus protein arginine N methyltransferase 7 0.0048 0.0139 0.0172
Echinococcus granulosus histone lysine methyltransferase setb 0.019 0.1059 0.1315
Schistosoma mansoni hypothetical protein 0.0053 0.0173 0.0215
Brugia malayi PHD-finger family protein 0.003 0.0022 0.0012
Echinococcus granulosus microtubule associated protein 2 0.0705 0.4396 0.5459
Loa Loa (eye worm) hypothetical protein 0.019 0.1059 0.1059
Toxoplasma gondii hypothetical protein 0.0277 0.1623 1
Brugia malayi CXXC zinc finger family protein 0.0139 0.073 0.072
Schistosoma mansoni cpg binding protein 0.0141 0.0741 0.092
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0277 0.1623 1
Brugia malayi hypothetical protein 0.0053 0.0172 0.0161
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
Echinococcus granulosus probable protein arginine n-methyltransferase 0.0312 0.1852 0.23
Echinococcus multilocularis DNA methyltransferase 2, putative 0.0228 0.1311 0.1627
Giardia lamblia PHD finger protein 15 0.003 0.0022 0.5
Schistosoma mansoni cpg binding protein 0.0139 0.073 0.0907
Onchocerca volvulus 0.0053 0.0172 0.0169
Loa Loa (eye worm) hypothetical protein 0.157 1 1
Schistosoma mansoni protein arginine n-methyltransferase 0.0166 0.0906 0.1125
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
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.1279 0.8117 0.8117
Echinococcus multilocularis PWWP domain containing protein 2A 0.0053 0.0172 0.0213
Toxoplasma gondii histone arginine methyltransferase PRMT5 0.0067 0.0267 0.153
Loa Loa (eye worm) Carm1-pending protein 0.0166 0.0906 0.0906
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 protein arginine methyltransferase 0.0031 0.0033 0.004
Schistosoma mansoni cpg binding protein 0.0141 0.0741 0.092
Schistosoma mansoni shk1 kinase-binding protein 0.0067 0.0267 0.0332

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 9 mg kg-1 Dose required to produce an acute inflammatory response of the algal poly saccharide carrageenan into the pleural cavity of rat. ChEMBL. 3941408
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
Inhibition (functional) = 36 % Compound was tested for inhibition of human sternal marrow cell (D98) 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

1 literature reference was collected for this gene.

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