Detailed information for compound 170962

Basic information

Technical information
  • TDR Targets ID: 170962
  • Name: (E)-N-[(2S)-1-hydroxy-3-[(R)-octylsulfanylmet hylsulfinyl]propan-2-yl]-3-(6-methyl-2,4-diox o-1H-pyrimidin-5-yl)prop-2-enamide
  • MW: 461.639 | Formula: C20H35N3O5S2
  • H donors: 4 H acceptors: 7 LogP: 3.9 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCSC[SH2+](C[C@H](NC(=O)/C=C\c1c(C)nc(nc1O)O)CO)[O-]
  • InChi: 1S/C20H33N3O5S2/c1-3-4-5-6-7-8-11-29-14-30(28)13-16(12-24)22-18(25)10-9-17-15(2)21-20(27)23-19(17)26/h9-10,16,24H,3-8,11-14H2,1-2H3,(H,22,25)(H2,21,23,26,27)/b10-9+/t16-,30+/m0/s1
  • InChiKey: CTSQVSMSXPYTMI-YDBINQNNSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E)-N-[(1S)-1-(hydroxymethyl)-2-[(R)-octylsulfanylmethylsulfinyl]ethyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
  • (E)-N-[(1S)-1-(hydroxymethyl)-2-[(R)-(octylthio)methylsulfinyl]ethyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-propenamide
  • (E)-3-(2,4-diketo-6-methyl-1H-pyrimidin-5-yl)-N-[(1S)-1-methylol-2-[(R)-(octylthio)methylsulfinyl]ethyl]acrylamide
  • octylsparsomycin
  • (E)-N-[(2S)-1-hydroxy-3-[(R)-octylsulfanylmethylsulfinyl]propan-2-yl]-3-(4-methyl-2,6-dioxo-3H-pyrimidin-5-yl)prop-2-enamide
  • (E)-N-[(1S)-1-(hydroxymethyl)-2-[(R)-octylsulfanylmethylsulfinyl]ethyl]-3-(4-methyl-2,6-dioxo-3H-pyrimidin-5-yl)prop-2-enamide
  • (E)-N-[(1S)-1-(hydroxymethyl)-2-[(R)-(octylthio)methylsulfinyl]ethyl]-3-(4-methyl-2,6-dioxo-3H-pyrimidin-5-yl)prop-2-enamide
  • 88001-59-6
  • n-Octylsparsomycin
  • 2-Propenamide, N-(1-(hydroxymethyl)-2-(((octylthio)methyl)sulfinyl)ethyl)-3-(1,2,3,4-tetrahydro-6-methyl-2,4-dioxo-5-pyrimidinyl)-, (R-(R*,S*-(E)))-

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 hypothetical protein 0.3015 0.5866 0.9367
Mycobacterium ulcerans monoamine oxidase 0.0226 0.0359 0.0448
Loa Loa (eye worm) hypothetical protein 0.0226 0.0359 0.0359
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0086 0.0082 0.008
Trypanosoma cruzi glycerolphosphate mutase, putative 0.0086 0.0082 0.008
Leishmania major phosphoglycerate mutase, putative 0.0086 0.0082 0.008
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0226 0.0359 1
Giardia lamblia Hypothetical protein 0.3015 0.5866 0.5
Leishmania major UDP-galactopyranose mutase 0.0226 0.0359 0.0356
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0105 0.0119 0.02
Schistosoma mansoni amine oxidase 0.0226 0.0359 0.0359
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0003 0.0003
Giardia lamblia Hypothetical protein 0.3015 0.5866 0.5
Echinococcus multilocularis phosphoglycerate mutase 0.0086 0.0082 0.0082
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0086 0.0082 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.218 0.4217 0.4215
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.0141 0.0141
Trypanosoma brucei Histidine phosphatase superfamily (branch 1), putative 0.0086 0.0082 0.008
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0086 0.0082 0.5
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0226 0.0359 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.0082 0.0082
Brugia malayi phosphoglycerate mutase family protein 0.0086 0.0082 0.2297
Trypanosoma cruzi glycerolphosphate mutase, putative 0.0086 0.0082 0.008
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0086 0.0082 0.5
Trypanosoma cruzi phosphoglycerate mutase family member 5, putative 0.0086 0.0082 0.008
Trypanosoma cruzi phosphoglycerate mutase, putative 0.0086 0.0082 0.008
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0003 0.0003
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.5022 0.983 0.983
Plasmodium vivax phosphoglucomutase-2, putative 0.0086 0.0082 0.2233
Trypanosoma brucei glycerolphosphate mutase, putative 0.0086 0.0082 0.008
Loa Loa (eye worm) phosphoglycerate mutase 0.0086 0.0082 0.0082
Trypanosoma cruzi phosphoglycerate mutase, putative 0.0086 0.0082 0.008
Schistosoma mansoni hypothetical protein 0.0086 0.0082 0.0082
Mycobacterium tuberculosis Conserved hypothetical protein 0.0086 0.0082 0.0137
Mycobacterium tuberculosis Probable conserved lipoprotein LpqD 0.0086 0.0082 0.0137
Toxoplasma gondii phosphoglycerate mutase 0.0086 0.0082 0.2233
Echinococcus multilocularis phosphoglycerate mutase 0.0086 0.0082 0.0082
Trypanosoma cruzi phosphoglycerate mutase protein, putative 0.0086 0.0082 0.008
Loa Loa (eye worm) hypothetical protein 0.0086 0.0082 0.0082
Echinococcus granulosus lysine specific histone demethylase 1A 0.0226 0.0359 0.0359
Plasmodium vivax hypothetical protein, conserved 0.0226 0.0359 1
Trypanosoma brucei phosphoglycerate mutase protein, putative 0.0086 0.0082 0.008
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0226 0.0359 1
Treponema pallidum phosphoglyceromutase 0.0086 0.0082 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0086 0.0082 0.5
Loa Loa (eye worm) hypothetical protein 0.0226 0.0359 0.0359
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0117 0.0142 0.024
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0105 0.0119 0.02
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0226 0.0359 0.0359
Toxoplasma gondii phosphoglycerate mutase PGMII 0.0086 0.0082 0.2233
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.2986 0.581 1
Echinococcus granulosus phosphoglycerate mutase 0.0086 0.0082 0.0082
Toxoplasma gondii phosphoglycerate mutase family protein 0.0086 0.0082 0.2233
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0003 0.0003
Trypanosoma brucei Histidine phosphatase superfamily (branch 1), putative 0.0086 0.0082 0.008
Loa Loa (eye worm) hypothetical protein 0.0226 0.0359 0.0359
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.3213 0.6257 1
Schistosoma mansoni hypothetical protein 0.0086 0.0082 0.0082
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.5108 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative 0.0086 0.0082 0.008
Echinococcus multilocularis serine:threonine protein phosphatase PGAM5 0.0086 0.0082 0.0082
Loa Loa (eye worm) hypothetical protein 0.5022 0.983 0.983
Loa Loa (eye worm) hypothetical protein 0.0086 0.0082 0.0082
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0086 0.0082 0.008
Mycobacterium tuberculosis Probable reductase 0.0105 0.0119 0.02
Echinococcus granulosus serine:threonine protein phosphatase PGAM5 0.0086 0.0082 0.0082
Trypanosoma cruzi UDP-galactopyranose mutase 0.0226 0.0359 0.0356
Leishmania major hypothetical protein, conserved 0.0086 0.0082 0.008
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0117 0.0142 0.024
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0226 0.0359 0.0359
Echinococcus multilocularis phosphoglycerate mutase 0.0086 0.0082 0.0082
Brugia malayi amine oxidase, flavin-containing family protein 0.0226 0.0359 1
Toxoplasma gondii phosphoglycerate mutase family protein 0.0086 0.0082 0.2233
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.3015 0.5866 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0226 0.0359 0.0356
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative 0.0086 0.0082 0.008
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.218 0.4217 0.4215
Schistosoma mansoni phosphoglycerate mutase 0.0086 0.0082 0.0082
Plasmodium falciparum protoporphyrinogen oxidase 0.0226 0.0359 1
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0086 0.0082 0.008
Leishmania major phosphoglycerate mutase protein, putative 0.0086 0.0082 0.008
Chlamydia trachomatis protoporphyrinogen oxidase 0.0226 0.0359 1
Plasmodium vivax phosphoglycerate mutase, putative 0.0086 0.0082 0.2233
Loa Loa (eye worm) glutathione reductase 0.0046 0.0003 0.0003
Trichomonas vaginalis conserved hypothetical protein 0.0086 0.0082 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.218 0.4217 0.4215
Onchocerca volvulus 0.0226 0.0359 0.0279
Leishmania major fructose-6-phosphate2-kinase/fructose-2,6-bisph os phatase-likeprotein 0.0086 0.0082 0.008
Mycobacterium ulcerans oxidoreductase 0.0226 0.0359 0.0448
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0226 0.0359 1
Trypanosoma brucei Serine/threonine-protein phosphatase PGAM5, mitochondrial, putative 0.0086 0.0082 0.008
Mycobacterium ulcerans dehydrogenase 0.0226 0.0359 0.0448
Plasmodium falciparum phosphoglycerate mutase, putative 0.0086 0.0082 0.2233
Brugia malayi MH2 domain containing protein 0.0116 0.0141 0.394
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.0141 0.0141
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.5108 1 1
Trypanosoma cruzi phosphoglycerate mutase family member 5, putative 0.0086 0.0082 0.008
Mycobacterium tuberculosis Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM) 0.0086 0.0082 0.0137
Leishmania major hypothetical protein, unknown function 0.0086 0.0082 0.008
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0226 0.0359 0.0448
Onchocerca volvulus 0.5108 1 1
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0086 0.0082 0.5
Echinococcus multilocularis 0.0226 0.0359 0.0359
Plasmodium vivax hypothetical protein, conserved 0.0226 0.0359 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0105 0.0119 0.1332
Echinococcus multilocularis phosphoglycerate mutase 0.0086 0.0082 0.0082
Loa Loa (eye worm) hypothetical protein 0.0226 0.0359 0.0359
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.5022 0.983 0.983
Mycobacterium tuberculosis PE-PGRS family protein PE_PGRS11 0.0086 0.0082 0.0137
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0226 0.0359 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0226 0.0359 0.0359
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.218 0.4217 0.4215
Trypanosoma brucei Histidine phosphatase superfamily (branch 1), putative 0.0086 0.0082 0.008
Echinococcus granulosus phosphoglycerate mutase 0.0086 0.0082 0.0082
Toxoplasma gondii phosphoglycerate mutase family protein 0.0086 0.0082 0.2233
Trypanosoma cruzi phosphoglycerate mutase protein, putative 0.0086 0.0082 0.008
Trypanosoma brucei phosphoglycerate mutase, putative 0.0086 0.0082 0.008
Toxoplasma gondii phosphoglycerate mutase family protein 0.0086 0.0082 0.2233
Mycobacterium tuberculosis Glucosyl-3-phosphoglycerate phosphatase GpgP 0.0086 0.0082 0.0137
Leishmania major glycerolphosphate mutase, putative 0.0086 0.0082 0.008
Leishmania major hypothetical protein, conserved 0.0086 0.0082 0.008
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0226 0.0359 0.0359
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.5022 0.983 0.983
Echinococcus multilocularis phosphoglycerate mutase 0.0086 0.0082 0.0082
Brugia malayi Thioredoxin reductase 0.0046 0.0003 0.0083
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.3015 0.5866 0.9367
Leishmania major hypothetical protein, conserved 0.0086 0.0082 0.008
Mycobacterium tuberculosis Conserved hypothetical protein 0.0226 0.0359 0.0613
Brugia malayi hypothetical protein 0.0226 0.0359 1
Loa Loa (eye worm) hypothetical protein 0.0226 0.0359 0.0359
Echinococcus multilocularis phosphoglycerate mutase 0.0086 0.0082 0.0082
Schistosoma mansoni hypothetical protein 0.0086 0.0082 0.0082
Brugia malayi phosphoglycerate mutase family protein 0.0086 0.0082 0.2297
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.5108 1 1
Echinococcus granulosus phosphoglycerate mutase 0.0086 0.0082 0.0082
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0226 0.0359 1
Loa Loa (eye worm) hypothetical protein 0.2928 0.5695 0.5695
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.5022 0.983 0.983
Echinococcus multilocularis protoporphyrinogen oxidase 0.0226 0.0359 0.0359
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0105 0.0119 0.02
Loa Loa (eye worm) hypothetical protein 0.0226 0.0359 0.0359
Schistosoma mansoni hypothetical protein 0.0086 0.0082 0.0082
Loa Loa (eye worm) hypothetical protein 0.0086 0.0082 0.0082
Brugia malayi glutathione reductase 0.0046 0.0003 0.0083
Mycobacterium tuberculosis Probable dehydrogenase 0.0105 0.0119 0.02
Schistosoma mansoni amine oxidase 0.0226 0.0359 0.0359
Brugia malayi SWIRM domain containing protein 0.0226 0.0359 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0105 0.0119 0.02
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0086 0.0082 0.008
Mycobacterium tuberculosis Probable oxidoreductase 0.0117 0.0142 0.024
Schistosoma mansoni 6-phosphofructokinase 0.5108 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative 0.0086 0.0082 0.008
Trichomonas vaginalis conserved hypothetical protein 0.0086 0.0082 0.5
Mycobacterium tuberculosis Conserved protein 0.0086 0.0082 0.0137
Schistosoma mansoni phosphoglycerate mutase 0.0086 0.0082 0.0082
Echinococcus granulosus phosphoglycerate mutase 0.0086 0.0082 0.0082
Echinococcus multilocularis serine:threonine protein phosphatase PGAM5 0.0086 0.0082 0.0082
Echinococcus granulosus phosphoglycerate mutase 0.0086 0.0082 0.0082
Schistosoma mansoni hypothetical protein 0.0086 0.0082 0.0082
Schistosoma mansoni hypothetical protein 0.0086 0.0082 0.0082
Mycobacterium tuberculosis Possible hydrolase MutT1 0.0086 0.0082 0.0137
Mycobacterium tuberculosis Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0086 0.0082 0.0137
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0117 0.0142 0.2168
Echinococcus granulosus serine:threonine protein phosphatase PGAM5 0.0086 0.0082 0.0082
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0086 0.0082 0.008
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.3213 0.6257 1
Mycobacterium tuberculosis Conserved protein 0.0086 0.0082 0.0137
Leishmania major phosphoglycerate mutase family member 5, putative 0.0086 0.0082 0.008
Loa Loa (eye worm) hypothetical protein 0.5108 1 1
Plasmodium falciparum phosphoglucomutase-2 0.0086 0.0082 0.2233
Toxoplasma gondii histone lysine-specific demethylase 0.0226 0.0359 1
Brugia malayi UBASH3A protein homolog 0.0086 0.0082 0.2297
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.5108 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.5108 1 1
Mycobacterium tuberculosis Possible oxidoreductase 0.0226 0.0359 0.0613

Activities

Activity type Activity value Assay description Source Reference
ID50 (functional) = 0.05 ug ml-1 Compound was evaluated in vitro for cytostatic activity and inhibition of leukemia L1210 cells. The dose causing 50% of inhibition of colony formation (ID50) relative to untreated control cells ChEMBL. 6699875

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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