Detailed information for compound 1745918

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 295.318 | Formula: C11H13N5O3S
  • H donors: 3 H acceptors: 5 LogP: -0.6 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1O[C@H](C(=C)[C@@H]1O)n1cnc2c1nc(N)nc2S
  • InChi: 1S/C11H13N5O3S/c1-4-7(18)5(2-17)19-10(4)16-3-13-6-8(16)14-11(12)15-9(6)20/h3,5,7,10,17-18H,1-2H2,(H3,12,14,15,20)/t5-,7+,10-/m1/s1
  • InChiKey: WHKKGZYWBNJDJF-NJUACVTBSA-N  

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
Schistosoma mansoni sodium/chloride dependent transporter 0.0083 0.0107 0.0107
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0083 0.0107 0.0107
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0008 0 0.5
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0083 0.0107 0.0107
Echinococcus multilocularis serotonin transporter 0.0489 0.0686 0.0686
Echinococcus granulosus sodium and chloride dependent glycine 0.0083 0.0107 0.0107
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0083 0.0107 0.007
Brugia malayi hypothetical protein 0.0083 0.0107 0.007
Toxoplasma gondii hypothetical protein 0.0083 0.0107 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0034 0.0037 1
Loa Loa (eye worm) transcription factor SMAD2 0.0114 0.015 0.0114
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0219 0.0301 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0083 0.0107 0.0107
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0083 0.0107 0.007
Mycobacterium tuberculosis Probable lipase LipE 0.0034 0.0037 0.1242
Plasmodium falciparum amino acid transporter, putative 0.0083 0.0107 0.5
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0083 0.0107 0.007
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0489 0.0686 0.0651
Trichomonas vaginalis penicillin-binding protein, putative 0.0034 0.0037 1
Plasmodium vivax amine transporter, putative 0.0083 0.0107 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0083 0.0107 0.0107
Mycobacterium tuberculosis Probable lipase LipD 0.0034 0.0037 0.1242
Loa Loa (eye worm) hypothetical protein 0.7029 1 1
Loa Loa (eye worm) serotonin transporter b 0.0489 0.0686 0.0651
Loa Loa (eye worm) hypothetical protein 0.0083 0.0107 0.007
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.7029 1 1
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0083 0.0107 0.0107
Leishmania major hypothetical protein, conserved 0.0034 0.0037 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0034 0.0037 0.5
Mycobacterium ulcerans beta-lactamase 0.0034 0.0037 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0083 0.0107 0.0107
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0083 0.0107 0.0107
Mycobacterium tuberculosis Probable hydrolase 0.0034 0.0037 0.1242
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0034 0.0037 0.1242
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.7029 1 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0034 0.0037 0.1242
Loa Loa (eye worm) hypothetical protein 0.0489 0.0686 0.0651
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0083 0.0107 1
Echinococcus multilocularis sodium and chloride dependent glycine 0.0083 0.0107 0.0107
Loa Loa (eye worm) norepinephrine transporter 0.0489 0.0686 0.0651
Trypanosoma cruzi hypothetical protein, conserved 0.0034 0.0037 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0083 0.0107 0.007
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0489 0.0686 0.0686
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0083 0.0107 1
Echinococcus multilocularis sodium and chloride dependent glycine 0.0083 0.0107 0.0107
Trichomonas vaginalis esterase, putative 0.0034 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0489 0.0686 0.0651
Mycobacterium tuberculosis Conserved protein 0.0034 0.0037 0.1242
Loa Loa (eye worm) hypothetical protein 0.0083 0.0107 0.007
Echinococcus multilocularis beta LACTamase domain containing family member 0.0034 0.0037 0.0037
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0083 0.0107 0.0107
Onchocerca volvulus 0.0083 0.0107 0.1072
Mycobacterium tuberculosis Conserved protein 0.0034 0.0037 0.1242
Loa Loa (eye worm) hypothetical protein 0.0489 0.0686 0.0651
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0083 0.0107 0.007
Loa Loa (eye worm) hypothetical protein 0.0083 0.0107 0.007
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0083 0.0107 0.0107
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0083 0.0107 0.0107
Mycobacterium ulcerans lipase LipD 0.0034 0.0037 1
Onchocerca volvulus 0.0083 0.0107 0.1072
Mycobacterium ulcerans esterase/lipase LipP 0.0034 0.0037 1
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0083 0.0107 0.0107
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0034 0.0037 0.0037
Plasmodium vivax hypothetical protein, conserved 0.0083 0.0107 1
Trichomonas vaginalis D-aminoacylase, putative 0.0034 0.0037 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0489 0.0686 1
Trichomonas vaginalis D-aminoacylase, putative 0.0034 0.0037 1
Echinococcus granulosus serotonin transporter 0.0489 0.0686 0.0686
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0083 0.0107 1
Mycobacterium ulcerans hypothetical protein 0.0034 0.0037 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0083 0.0107 0.0107
Loa Loa (eye worm) MH2 domain-containing protein 0.0114 0.015 0.0114
Loa Loa (eye worm) hypothetical protein 0.0083 0.0107 0.007
Trichomonas vaginalis D-aminoacylase, putative 0.0034 0.0037 1
Echinococcus granulosus sodium and chloride dependent glycine 0.0083 0.0107 0.0107
Mycobacterium leprae conserved hypothetical protein 0.0034 0.0037 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0034 0.0037 0.0037
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0083 0.0107 0.0107
Loa Loa (eye worm) hypothetical protein 0.0083 0.0107 0.007
Trichomonas vaginalis penicillin-binding protein, putative 0.0034 0.0037 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0034 0.0037 0.1242
Onchocerca volvulus 0.0489 0.0686 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0489 0.0686 0.0686
Loa Loa (eye worm) hypothetical protein 0.0083 0.0107 0.007
Mycobacterium leprae Probable lipase LipE 0.0034 0.0037 1
Mycobacterium tuberculosis Probable esterase LipL 0.0034 0.0037 0.1242
Toxoplasma gondii hypothetical protein 0.0083 0.0107 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0083 0.0107 0.007
Echinococcus granulosus beta LACTamase domain containing family member 0.0034 0.0037 0.0037
Loa Loa (eye worm) solute carrier family 6 member 4 0.0489 0.0686 0.0651
Brugia malayi MH2 domain containing protein 0.0114 0.015 0.0114
Schistosoma mansoni sodium-dependent amino acid transporter 0.0083 0.0107 0.0107
Onchocerca volvulus 0.0083 0.0107 0.1072
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.7029 1 1
Mycobacterium tuberculosis Conserved protein 0.0034 0.0037 0.1242
Loa Loa (eye worm) hypothetical protein 0.0083 0.0107 0.007
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0083 0.0107 0.5
Plasmodium falciparum transporter, putative 0.0083 0.0107 0.5
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0083 0.0107 0.0107
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0083 0.0107 0.0107
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0083 0.0107 0.0107
Trypanosoma brucei hypothetical protein, conserved 0.0034 0.0037 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.48 uM In vitro inhibition of MT-4 (Human T-lymphocyte) cell proliferation. ChEMBL. 1613752
IC50 (functional) = 20 uM In vitro inhibition of L1210 (murine leukaemia) cell proliferation. ChEMBL. 1613752

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 1613752

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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