Detailed information for compound 1141056

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 438.501 | Formula: C18H26N6O5S
  • H donors: 4 H acceptors: 7 LogP: -0.62 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSCC[C@@H](C(=O)N(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)Cn1nnc(n1)c1ccccc1)O)N
  • InChi: 1S/C18H26N6O5S/c1-30-8-7-12(19)18(27)23(28)9-13-15(25)16(26)14(29-13)10-24-21-17(20-22-24)11-5-3-2-4-6-11/h2-6,12-16,25-26,28H,7-10,19H2,1H3/t12-,13+,14-,15+,16-/m0/s1
  • InChiKey: QBXRNSBDHMHRQY-NPJQDHAYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens methionyl-tRNA synthetase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans likely tRNA synthetase similar to S. cerevisiae MES1 (YGR264C) cytoplasmic methionyl tRNA synthetase Get druggable targets OG5_127626 All targets in OG5_127626
Loa Loa (eye worm) multisynthetase complex auxiliary component p43 Get druggable targets OG5_127626 All targets in OG5_127626
Treponema pallidum methionyl-tRNA synthetase Get druggable targets OG5_127626 All targets in OG5_127626
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127626 All targets in OG5_127626
Entamoeba histolytica methionyl-tRNA synthetase, putative Get druggable targets OG5_127626 All targets in OG5_127626
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic Get druggable targets OG5_127626 All targets in OG5_127626
Chlamydia trachomatis methionine--tRNA ligase Get druggable targets OG5_127626 All targets in OG5_127626
Schistosoma japonicum Methionyl-tRNA synthetase, cytoplasmic, putative Get druggable targets OG5_127626 All targets in OG5_127626
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic Get druggable targets OG5_127626 All targets in OG5_127626
Brugia malayi methionyl-tRNA synthetase Get druggable targets OG5_127626 All targets in OG5_127626
Schistosoma japonicum ko:K01874 methionyl-tRNA synthetase [EC6.1.1.10], putative Get druggable targets OG5_127626 All targets in OG5_127626
Schistosoma mansoni methionine-tRNA synthetase Get druggable targets OG5_127626 All targets in OG5_127626
Babesia bovis methionyl-tRNA synthetase, putative Get druggable targets OG5_127626 All targets in OG5_127626
Candida albicans likely tRNA synthetase similar to S. cerevisiae MES1 (YGR264C) cytoplasmic methionyl tRNA synthetase Get druggable targets OG5_127626 All targets in OG5_127626
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
Brugia malayi hypothetical protein 0.0025 0.0045 0.0359
Schistosoma mansoni alpha-glucosidase 0.0158 0.0828 0.3106
Loa Loa (eye worm) bifunctional aminoacyl-tRNA synthetase 0.0062 0.0262 0.0973
Echinococcus granulosus leukotriene A 4 hydrolase 0.047 0.2658 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0102 0.0496 0.0493
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0102 0.0496 0.1857
Brugia malayi hypothetical protein 0.0216 0.1167 0.924
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0025 0.0045 0.0159
Trichomonas vaginalis alpha-glucosidase, putative 0.0041 0.0138 1
Toxoplasma gondii aminopeptidase N, putative 0.0025 0.0045 0.1587
Brugia malayi methionyl-tRNA synthetase 0.008 0.0366 0.2895
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0125 0.0986
Schistosoma mansoni cellular tumor antigen P53 0.0056 0.0226 0.0841
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0025 0.0045 0.2965
Loa Loa (eye worm) hypothetical protein 0.008 0.0366 0.1366
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0025 0.0045 0.0159
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0025 0.0045 0.1587
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0025 0.0045 0.1587
Onchocerca volvulus Huntingtin homolog 0.0138 0.071 0.6811
Loa Loa (eye worm) TAR-binding protein 0.0063 0.0268 0.0998
Echinococcus granulosus neuropeptide receptor A26 0.0461 0.2605 0.98
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0025 0.0045 0.7931
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0025 0.0045 0.7931
Brugia malayi TAR-binding protein 0.0063 0.0268 0.2123
Trichomonas vaginalis alpha-glucosidase, putative 0.0041 0.0138 1
Echinococcus multilocularis tar DNA binding protein 0.0063 0.0268 0.0265
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.0268 0.2123
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0102 0.0496 0.1857
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0003 0.0026
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0191 0.1022 1
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0006 0.0049
Loa Loa (eye worm) hypothetical protein 0.0025 0.0045 0.0159
Toxoplasma gondii aminopeptidase n, putative 0.0025 0.0045 0.1587
Echinococcus granulosus tumor protein p63 0.0381 0.2137 0.8038
Entamoeba histolytica aminopeptidase, putative 0.0025 0.0045 0.1089
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0268 0.0998
Leishmania major alpha glucosidase II subunit, putative 0.0041 0.0138 0.5354
Schistosoma mansoni alpha glucosidase 0.0041 0.0138 0.0509
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0253 1
Brugia malayi TATA binding protein associated factor 0.0025 0.0045 0.0359
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0056 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0025 0.0045 0.0159
Loa Loa (eye worm) hypothetical protein 0.0138 0.071 0.2664
Brugia malayi glycyl-tRNA synthetase 0.0062 0.0262 0.207
Echinococcus multilocularis glycyl tRNA synthetase 0.0062 0.0262 0.0258
Echinococcus granulosus neuropeptide s receptor 0.0461 0.2605 0.98
Loa Loa (eye worm) hypothetical protein 0.0025 0.0045 0.0159
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0025 0.0045 0.0159
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0233 0.1263 0.4747
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0025 0.0045 0.2965
Onchocerca volvulus 0.0056 0.0226 0.1854
Brugia malayi N-terminal motif family protein 0.0191 0.1022 0.8088
Mycobacterium ulcerans aminopeptidase N PepN 0.0025 0.0045 0.1587
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0025 0.0045 0.2965
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0041 0.0138 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0184 0.0978 0.0975
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.0253 1
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0138 1
Loa Loa (eye worm) glycyl-tRNA synthetase 0.0062 0.0262 0.0973
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0006 0.0011
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0102 0.0496 0.1857
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0229 0.1813
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic 0.008 0.0366 0.0363
Brugia malayi follicle stimulating hormone receptor 0.0233 0.1263 1
Schistosoma mansoni methionine-tRNA synthetase 0.008 0.0366 0.1366
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0025 0.0045 0.0159
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0056 0.3738
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0056 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0041 0.0138 0.0509
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0056 0.3738
Schistosoma mansoni hypothetical protein 0.0371 0.2075 0.7806
Loa Loa (eye worm) hypothetical protein 0.0191 0.1022 0.3837
Schistosoma mansoni aminopeptidase A (M01 family) 0.0025 0.0045 0.0159
Echinococcus multilocularis lysosomal alpha glucosidase 0.0184 0.0978 0.0975
Echinococcus multilocularis leukotriene A 4 hydrolase 0.047 0.2658 0.2656
Echinococcus granulosus lysosomal alpha glucosidase 0.0184 0.0978 0.3672
Loa Loa (eye worm) hypothetical protein 0.0027 0.0056 0.0197
Trypanosoma cruzi aminopeptidase, putative 0.0025 0.0045 0.2965
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.0268 0.0998
Entamoeba histolytica methionyl-tRNA synthetase, putative 0.008 0.0366 1
Treponema pallidum methionyl-tRNA synthetase 0.008 0.0366 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0041 0.0138 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0268 0.0998
Mycobacterium ulcerans aminopeptidase N PepN 0.0025 0.0045 0.1587
Echinococcus granulosus aminopeptidase N 0.0025 0.0045 0.0159
Brugia malayi MH2 domain containing protein 0.0135 0.069 0.5459
Brugia malayi Glycosyl hydrolases family 31 protein 0.0041 0.0138 0.1094
Schistosoma mansoni hypothetical protein 0.0371 0.2075 0.7806
Loa Loa (eye worm) hypothetical protein 0.0025 0.0045 0.0159
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0006 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0025 0.0045 0.2965
Brugia malayi hypothetical protein 0.0025 0.0045 0.0359
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 0.008 0.0366 0.1366
Loa Loa (eye worm) aminopeptidase N 0.0025 0.0045 0.0159
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0025 0.0045 0.0159
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0253 0.094
Loa Loa (eye worm) RNA binding protein 0.0063 0.0268 0.0998
Echinococcus multilocularis neuropeptide s receptor 0.0461 0.2605 0.2602
Trichomonas vaginalis sucrase-isomaltase, putative 0.0041 0.0138 1
Loa Loa (eye worm) multisynthetase complex auxiliary component p43 0.0067 0.0291 0.1085
Loa Loa (eye worm) leukotriene A4 hydrolase 0.047 0.2658 1
Loa Loa (eye worm) peptidase family M1 containing protein 0.0025 0.0045 0.0159
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0006 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0056 0.2001
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0025 0.0045 0.0042
Brugia malayi Glycosyl hydrolases family 31 protein 0.0184 0.0978 0.7742
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0025 0.0045 0.0042
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0102 0.0496 0.3927
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0025 0.0045 0.7931
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0025 0.0045 0.2965
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0025 0.0045 0.0159
Loa Loa (eye worm) hypothetical protein 0.0038 0.0125 0.0457
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0138 1
Trypanosoma cruzi Aminopeptidase M1, putative 0.0025 0.0045 0.2965
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0003 0.0026
Chlamydia trachomatis methionine--tRNA ligase 0.008 0.0366 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0229 0.085
Loa Loa (eye worm) transcription factor SMAD2 0.0135 0.069 0.2586
Trypanosoma cruzi aminopeptidase, putative 0.0025 0.0045 0.2965
Loa Loa (eye worm) hypothetical protein 0.0056 0.0229 0.085
Trypanosoma brucei glucosidase, putative 0.0041 0.0138 1
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0025 0.0045 0.0042
Leishmania major hypothetical protein, conserved 0.0027 0.0056 0.2001
Echinococcus granulosus neutral alpha glucosidase AB 0.0041 0.0138 0.0509
Trichomonas vaginalis alpha-glucosidase, putative 0.0041 0.0138 1
Echinococcus multilocularis geminin 0.0371 0.2075 0.2073
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.047 0.2658 1
Onchocerca volvulus Huntingtin homolog 0.0138 0.071 0.6811
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.0253 0.094
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0102 0.0496 0.0493
Toxoplasma gondii aminopeptidase N protein 0.0025 0.0045 0.1587
Schistosoma mansoni ap endonuclease 0.0018 0.0006 0.0011
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.0253 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0229 0.1813
Schistosoma mansoni alpha-glucosidase 0.0158 0.0828 0.3106
Echinococcus multilocularis neuropeptide receptor A26 0.0461 0.2605 0.2602
Trypanosoma brucei Aminopeptidase M1, putative 0.0025 0.0045 0.2965
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0253 0.094
Brugia malayi hypothetical protein 0.0027 0.0056 0.044
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0025 0.0045 0.0042
Loa Loa (eye worm) hypothetical protein 0.0138 0.071 0.2664
Loa Loa (eye worm) hypothetical protein 0.0056 0.0226 0.0841
Brugia malayi Peptidase family M1 containing protein 0.0025 0.0045 0.0359
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0006 0.0003
Loa Loa (eye worm) TATA binding protein associated factor 0.0025 0.0045 0.0159
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0025 0.0045 0.1587
Brugia malayi Peptidase family M1 containing protein 0.0025 0.0045 0.0359
Trichomonas vaginalis alpha-glucosidase, putative 0.0041 0.0138 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0102 0.0496 0.1857
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0268 0.0998
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0056 0.3738
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0041 0.0138 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0025 0.0045 0.2965
Echinococcus granulosus tar DNA binding protein 0.0063 0.0268 0.0998
Trypanosoma brucei aminopeptidase, putative 0.0025 0.0045 0.2965
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0025 0.0045 0.0042
Loa Loa (eye worm) MH2 domain-containing protein 0.0135 0.069 0.2586
Echinococcus multilocularis neutral alpha glucosidase AB 0.0041 0.0138 0.0135
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0184 0.0978 0.3672
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0025 0.0045 0.7931
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0041 0.0138 0.3673
Echinococcus multilocularis tumor protein p63 0.0381 0.2137 0.2135
Brugia malayi Peptidase family M1 containing protein 0.0025 0.0045 0.0359
Schistosoma mansoni ap endonuclease 0.0018 0.0006 0.0011
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0025 0.0045 0.2965
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0025 0.0045 0.1587
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0006 0.0011
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0102 0.0496 0.1857
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0025 0.0045 0.0042
Echinococcus granulosus glycyl tRNA synthetase 0.0062 0.0262 0.0973
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0025 0.0045 0.2965
Echinococcus multilocularis aminopeptidase N 0.0025 0.0045 0.0042
Onchocerca volvulus 0.0106 0.0523 0.4892
Schistosoma mansoni hypothetical protein 0.0038 0.0125 0.0457
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0025 0.0045 0.0159
Brugia malayi hypothetical protein 0.0138 0.071 0.5623
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0102 0.0496 0.1857
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0025 0.0045 0.2965
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0025 0.0045 0.0159
Schistosoma mansoni glycyl-tRNA synthetase 0.0062 0.0262 0.0973
Echinococcus granulosus geminin 0.0371 0.2075 0.7806
Brugia malayi bifunctional aminoacyl-tRNA synthetase 0.0062 0.0262 0.207
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0253 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0041 0.0138 0.5354
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0268 0.0998
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0041 0.0138 0.3673
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.0253 0.025
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0025 0.0045 0.2965
Brugia malayi RNA binding protein 0.0063 0.0268 0.2123
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0056 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0253 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0041 0.0138 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.0253 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0268 0.0998

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 17 uM Inhibition of [35S]-methionyl incorporation by E. coli methionyl-tRNA synthetase (MetRS) ChEMBL. 11327600

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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