Detailed information for compound 220781

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 667.418 | Formula: C16H28N7O14P3S
  • H donors: 10 H acceptors: 14 LogP: -8.19 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC(=O)C(CCSC(C1OC(C(C1O)O)n1cnc2c1ncnc2N)CCOP(=O)(OP(=O)(NP(=O)(O)O)O)O)N
  • InChi: 1S/C16H28N7O14P3S/c17-7(16(26)27)2-4-41-8(1-3-35-40(33,34)37-39(31,32)22-38(28,29)30)12-10(24)11(25)15(36-12)23-6-21-9-13(18)19-5-20-14(9)23/h5-8,10-12,15,24-25H,1-4,17H2,(H,26,27)(H,33,34)(H2,18,19,20)(H4,22,28,29,30,31,32)
  • InChiKey: GHWMOABBQNXILH-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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.2117 0.3109
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.3071 0.2759
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0.0713 0.5
Trypanosoma brucei S-adenosylmethionine synthetase, putative 0.0046 0.1823 1
Entamoeba histolytica S-adenosylmethionine synthetase, putative 0.0046 0.1823 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0921 0.1352
Schistosoma mansoni tar DNA-binding protein 0.007 0.3239 0.2934
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0432 0.2152
Mycobacterium ulcerans S-adenosylmethionine synthetase 0.0046 0.1823 0.5446
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0067 0.3071 0.305
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0026 0.0713 0.1583
Plasmodium falciparum S-adenosylmethionine synthetase 0.0046 0.1823 1
Echinococcus multilocularis tar DNA binding protein 0.007 0.3239 0.3217
Loa Loa (eye worm) hypothetical protein 0.0026 0.0713 0.1047
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0921 0.1352
Trypanosoma brucei DNA polymerase eta, putative 0.0021 0.0432 0.2152
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.1495 0.1468
Trichomonas vaginalis S-adenosylmethionine synthetase, putative 0.0046 0.1823 1
Loa Loa (eye worm) TAR-binding protein 0.007 0.3239 0.4756
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.0713 0.2019
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0432 0.2152
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.2117 0.2982
Echinococcus granulosus lamin 0.003 0.0921 0.0892
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0021 0.0432 0.0634
Echinococcus multilocularis S adenosylmethionine synthase type 1 0.0046 0.1823 0.1798
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0026 0.0713 0.1394
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.0432 0.0462
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0713 0.1394
Trichomonas vaginalis S-adenosylmethionine synthetase, putative 0.0046 0.1823 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0.0713 0.5
Schistosoma mansoni S-adenosylmethionine synthetase 0.0046 0.1823 0.1454
Echinococcus granulosus intermediate filament protein 0.003 0.0921 0.0892
Loa Loa (eye worm) transcription factor SMAD2 0.0133 0.681 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0432 0.2152
Loa Loa (eye worm) hypothetical protein 0.002 0.0331 0.0486
Schistosoma mansoni lamin 0.003 0.0921 0.0511
Entamoeba histolytica S-adenosylmethionine synthetase, putative 0.0046 0.1823 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0713 0.1065
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0432 0.2152
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.0432 0.0462
Brugia malayi TAR-binding protein 0.007 0.3239 0.466
Schistosoma mansoni lamin 0.003 0.0921 0.0511
Trichomonas vaginalis S-adenosylmethionine synthetase, putative 0.0046 0.1823 1
Echinococcus granulosus S adenosylmethionine synthase type 1 0.0046 0.1823 0.1798
Mycobacterium ulcerans DNA polymerase IV 0.0021 0.0432 0.0368
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0021 0.0432 0.058
Loa Loa (eye worm) intermediate filament protein 0.003 0.0921 0.1352
Trypanosoma brucei S-adenosylmethionine synthetase, putative 0.0046 0.1823 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.1495 0.1468
Loa Loa (eye worm) hypothetical protein 0.002 0.0331 0.0486
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.0432 0.2152
Toxoplasma gondii aldehyde dehydrogenase 0.0067 0.3071 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0026 0.0713 0.1394
Loa Loa (eye worm) hypothetical protein 0.0026 0.0713 0.1047
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.3071 1
Mycobacterium ulcerans hypothetical protein 0.0026 0.0713 0.1394
Trichomonas vaginalis S-adenosylmethionine synthetase, putative 0.0046 0.1823 1
Trypanosoma cruzi S-adenosylmethionine synthetase, putative 0.0046 0.1823 1
Echinococcus granulosus dna polymerase kappa 0.0021 0.0432 0.0402
Loa Loa (eye worm) hypothetical protein 0.0026 0.0713 0.1047
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0432 0.2152
Schistosoma mansoni tar DNA-binding protein 0.007 0.3239 0.2934
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.2117 0.2092
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0021 0.0432 0.0402
Trypanosoma brucei S-adenosylmethionine synthetase, putative 0.0046 0.1823 1
Trypanosoma brucei S-adenosylmethionine synthetase, putative 0.0046 0.1823 1
Entamoeba histolytica S-adenosylmethionine synthetase, putative 0.0046 0.1823 1
Trypanosoma brucei S-adenosylmethionine synthetase, putative 0.0046 0.1823 1
Trichomonas vaginalis S-adenosylmethionine synthetase, putative 0.0046 0.1823 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0133 0.681 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.002 0.0331 0.5
Entamoeba histolytica hypothetical protein 0.004 0.1495 0.7638
Schistosoma mansoni hypothetical protein 0.004 0.1495 0.1111
Schistosoma mansoni tar DNA-binding protein 0.007 0.3239 0.2934
Loa Loa (eye worm) hypothetical protein 0.002 0.0331 0.0486
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.002 0.0331 0.022
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.2117 0.2092
Trypanosoma brucei S-adenosylmethionine synthetase, putative 0.0046 0.1823 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.2117 0.1761
Entamoeba histolytica hypothetical protein 0.004 0.1495 0.7638
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.0432 0.2152
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.3071 1
Echinococcus multilocularis lamin dm0 0.003 0.0921 0.0892
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0713 0.1394
Trypanosoma brucei S-adenosylmethionine synthetase, putative 0.0046 0.1823 1
Echinococcus multilocularis geminin 0.0188 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.3071 1
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.0432 0.2152
Echinococcus multilocularis musashi 0.003 0.0921 0.0892
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0432 0.2152
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0026 0.0713 0.1394
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.3071 0.2759
Mycobacterium ulcerans DNA polymerase IV 0.0021 0.0432 0.0368
Loa Loa (eye worm) hypothetical protein 0.0029 0.0889 0.1306
Brugia malayi S-adenosylmethionine synthetase 0.0046 0.1823 0.2543
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0432 0.2152
Brugia malayi RNA binding protein 0.007 0.3239 0.466
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0026 0.0713 0.1394
Trypanosoma brucei unspecified product 0.0021 0.0432 0.2152
Trichomonas vaginalis S-adenosylmethionine synthetase, putative 0.0046 0.1823 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0067 0.3071 0.305
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0067 0.3071 1
Brugia malayi RNA recognition motif domain containing protein 0.007 0.3239 0.466
Schistosoma mansoni tar DNA-binding protein 0.007 0.3239 0.2934
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.2117 0.2092
Onchocerca volvulus 0.003 0.0921 1
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.0921 0.1193
Leishmania major S-adenosylmethionine synthetase 0.0046 0.1823 0.5272
Echinococcus multilocularis dna polymerase eta 0.0021 0.0432 0.0402
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0432 0.2152
Wolbachia endosymbiont of Brugia malayi S-adenosylmethionine synthetase 0.0046 0.1823 0.5
Echinococcus multilocularis dna polymerase kappa 0.0021 0.0432 0.0402
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0067 0.3071 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0026 0.0713 0.1583
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0713 0.0883
Onchocerca volvulus 0.003 0.0921 1
Schistosoma mansoni hypothetical protein 0.0188 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0432 0.2152
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0021 0.0432 0.0402
Brugia malayi intermediate filament protein 0.003 0.0921 0.1193
Treponema pallidum S-adenosylmethionine synthetase 0.0046 0.1823 0.5
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0713 0.0883
Schistosoma mansoni hypothetical protein 0.0188 1 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0331 0.0486
Leishmania major S-adenosylmethionine synthetase 0.0046 0.1823 0.5272
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.2117 0.2092
Schistosoma mansoni transcription factor LCR-F1 0.004 0.1495 0.1111
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0432 0.2152
Loa Loa (eye worm) hypothetical protein 0.002 0.0331 0.0486
Echinococcus granulosus lamin dm0 0.003 0.0921 0.0892
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.2117 0.1761
Brugia malayi MH2 domain containing protein 0.0133 0.681 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0026 0.0713 0.2019
Giardia lamblia S-adenosylmethionine synthetase 0.0046 0.1823 1
Echinococcus multilocularis lamin 0.003 0.0921 0.0892
Schistosoma mansoni tar DNA-binding protein 0.007 0.3239 0.2934
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0713 0.1065
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0713 0.0883
Loa Loa (eye worm) methionine adenosyltransferase 0.0046 0.1823 0.2678
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.2117 0.1761
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.0713 0.2019
Trypanosoma brucei S-adenosylmethionine synthetase, putative 0.0046 0.1823 1
Schistosoma mansoni intermediate filament proteins 0.003 0.0921 0.0511
Trichomonas vaginalis S-adenosylmethionine synthetase, putative 0.0046 0.1823 1
Plasmodium vivax S-adenosylmethionine synthetase, putative 0.0046 0.1823 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0123 0.018
Echinococcus granulosus dna polymerase eta 0.0021 0.0432 0.0402
Echinococcus granulosus tar DNA binding protein 0.007 0.3239 0.3217
Trypanosoma brucei S-adenosylmethionine synthetase, putative 0.0046 0.1823 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.007 0.3239 0.4756
Loa Loa (eye worm) hypothetical protein 0.0014 0.0031 0.0046
Loa Loa (eye worm) RNA binding protein 0.007 0.3239 0.4756
Trypanosoma cruzi S-adenosylmethionine synthetase, putative 0.0046 0.1823 1
Entamoeba histolytica hypothetical protein 0.004 0.1495 0.7638
Mycobacterium tuberculosis Conserved hypothetical protein 0.0021 0.0432 0.058
Loa Loa (eye worm) hypothetical protein 0.0021 0.0432 0.0634
Entamoeba histolytica hypothetical protein 0.004 0.1495 0.7638
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.0713 0.1394
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.0713 0.1065
Brugia malayi hypothetical protein 0.004 0.1495 0.2052

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.44 uM Inhibition constant of ATP varied compound was measured on M-2 variate methionine adenosyltransferase in rat kidney ChEMBL. 3257524
Ki (binding) = 0.81 uM Inhibition constant of ATP varied compound was measured on MT vartiate methionine adenosyltransferase in rat ascitic hepatoma cells ChEMBL. 3257524
Ki (binding) = 1.5 uM Inhibition constant of Met varied compound was measured on MT vartiate methionine adenosyltransferase in rat ascitic hepatoma cells ChEMBL. 3257524
Ki (binding) = 2.1 uM Inhibition constant of Met varied compound was measured on M-2 vartiate methionine adenosyltransferase in rat kidney ChEMBL. 3257524

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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