Detailed information for compound 1775590

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 243.283 | Formula: C9H13N3O3S
  • H donors: 3 H acceptors: 3 LogP: -1.58 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@]1(O)CS[C@H]([C@@H]1O)n1ccc(nc1=O)N
  • InChi: 1S/C9H13N3O3S/c1-9(15)4-16-7(6(9)13)12-3-2-5(10)11-8(12)14/h2-3,6-7,13,15H,4H2,1H3,(H2,10,11,14)/t6-,7+,9+/m0/s1
  • InChiKey: ZWTHOIYWJDXSHK-LKEWCRSYSA-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
Mycobacterium tuberculosis Conserved protein 0.0102 0 0.5
Mycobacterium tuberculosis Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM) 0.0102 0 0.5
Brugia malayi UBASH3A protein homolog 0.0102 0 0.5
Giardia lamblia Hypothetical protein 0.3558 0.5831 0.5
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0102 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.6029 1 1
Echinococcus multilocularis G protein coupled receptor 139 0.0229 0.0215 0.0215
Loa Loa (eye worm) hypothetical protein 0.6029 1 1
Mycobacterium tuberculosis Glucosyl-3-phosphoglycerate phosphatase GpgP 0.0102 0 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0102 0 0.5
Mycobacterium tuberculosis Possible hydrolase MutT1 0.0102 0 0.5
Treponema pallidum phosphoglyceromutase 0.0102 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.6029 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.5927 0.9828 0.9828
Plasmodium falciparum phosphoglycerate mutase, putative 0.0102 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0102 0 0.5
Echinococcus multilocularis neuropeptide receptor 0.0229 0.0215 0.0215
Schistosoma mansoni 6-phosphofructokinase 0.6029 1 1
Brugia malayi phosphoglycerate mutase family protein 0.0102 0 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0102 0 0.5
Plasmodium falciparum phosphoglucomutase-2 0.0102 0 0.5
Mycobacterium leprae Possible phosphoglycerate mutase 0.0102 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0102 0 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0102 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0102 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.5927 0.9828 0.9828
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.3558 0.5831 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2572 0.4169 0.4169
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0102 0 0.5
Schistosoma mansoni neuropeptide receptor 0.0229 0.0215 0.0215
Toxoplasma gondii phosphoglycerate mutase 0.0102 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2572 0.4169 0.4169
Toxoplasma gondii phosphoglycerate mutase family protein 0.0102 0 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.3558 0.5831 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.6029 1 1
Mycobacterium leprae conserved hypothetical protein 0.0102 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0102 0 0.5
Mycobacterium leprae conserved hypothetical protein 0.0102 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.2572 0.4169 0.4169
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.6029 1 1
Echinococcus granulosus neuropeptide receptor 0.0229 0.0215 0.0215
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.5927 0.9828 0.9828
Loa Loa (eye worm) hypothetical protein 0.3456 0.566 0.566
Brugia malayi phosphoglycerate mutase family protein 0.0102 0 0.5
Mycobacterium tuberculosis Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0102 0 0.5
Giardia lamblia Hypothetical protein 0.3558 0.5831 0.5
Mycobacterium tuberculosis Conserved protein 0.0102 0 0.5
Plasmodium vivax phosphoglucomutase-2, putative 0.0102 0 0.5
Loa Loa (eye worm) hypothetical protein 0.5927 0.9828 0.9828
Plasmodium vivax phosphoglycerate mutase, putative 0.0102 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0102 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.5927 0.9828 0.9828
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0102 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0102 0 0.5
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0102 0 0.5
Mycobacterium tuberculosis Probable conserved lipoprotein LpqD 0.0102 0 0.5
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.0102 0 0.5
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.0102 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2572 0.4169 0.4169
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.6029 1 1
Mycobacterium leprae conserved hypothetical protein 0.0102 0 0.5
Onchocerca volvulus 0.6029 1 1
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.0102 0 0.5
Mycobacterium leprae probable isochorismate synthase EntC 0.0102 0 0.5
Toxoplasma gondii phosphoglycerate mutase PGMII 0.0102 0 0.5
Mycobacterium tuberculosis PE-PGRS family protein PE_PGRS11 0.0102 0 0.5
Mycobacterium ulcerans hypothetical protein 0.3558 0.5831 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 10 uM Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay ChEMBL. 23591117
IC50 (functional) = 139 uM Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay ChEMBL. 23591117
IC50 (functional) = 6398 uM Cytotoxicity against human HT-29 cells after 48 hrs by MTT assay ChEMBL. 23591117

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23591117

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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