Detailed information for compound 59390

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 485.346 | Formula: C13H21N5O9P2S
  • H donors: 5 H acceptors: 9 LogP: -1.93 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCSc1nc(N)c2c(n1)n(cn2)C1CC(C(O1)COP(=O)(O)O)OP(=O)(O)O
  • InChi: 1S/C13H21N5O9P2S/c1-2-3-30-13-16-11(14)10-12(17-13)18(6-15-10)9-4-7(27-29(22,23)24)8(26-9)5-25-28(19,20)21/h6-9H,2-5H2,1H3,(H2,14,16,17)(H2,19,20,21)(H2,22,23,24)
  • InChiKey: RCMMZZVKOGGLJX-UHFFFAOYSA-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
Toxoplasma gondii thioredoxin reductase 0.01 0.0333 0.1237
Brugia malayi glutathione reductase 0.01 0.0333 0.3
Mycobacterium tuberculosis Probable reductase 0.0227 0.0986 0.1383
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0018 0.0109
Trichomonas vaginalis MYB72, putative 0.0048 0.007 0.9835
Trypanosoma cruzi DNA polymerase eta, putative 0.0039 0.0024 0.0734
Schistosoma mansoni hypothetical protein 0.0357 0.165 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0041 0.0031 0.0918
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.01 0.0333 0.0467
Trichomonas vaginalis pc-MYB2, putative 0.0048 0.007 0.9835
Trypanosoma brucei DNA polymerase IV, putative 0.0041 0.0031 0.0918
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.0048 0.007 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0041 0.0031 0.0207
Echinococcus granulosus dna polymerase eta 0.0067 0.0167 0.1014
Loa Loa (eye worm) transcription factor SMAD2 0.0252 0.111 1
Echinococcus multilocularis dna polymerase eta 0.0067 0.0167 0.1014
Brugia malayi ImpB/MucB/SamB family protein 0.0041 0.0031 0.0275
Schistosoma mansoni terminal deoxycytidyl transferase 0.0041 0.0031 0.0185
Trypanosoma brucei trypanothione reductase 0.01 0.0333 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0039 0.0024 0.0091
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0031 0.0918
Echinococcus granulosus geminin 0.0357 0.165 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.0166 0.1436
Trichomonas vaginalis MYB, putative 0.0049 0.0072 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1991 1 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0227 0.0986 0.1383
Loa Loa (eye worm) TAR-binding protein 0.0067 0.0166 0.1436
Schistosoma mansoni hypothetical protein 0.0038 0.0018 0.0109
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0049 0.0072 1
Trypanosoma brucei DNA polymerase IV, putative 0.0041 0.0031 0.0918
Brugia malayi MH2 domain containing protein 0.0252 0.111 1
Trypanosoma brucei DNA polymerase eta, putative 0.0067 0.0167 0.5024
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0561 0.2692 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0227 0.0986 0.1383
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0048 0.007 0.9835
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0031 0.0918
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0093 0.0774
Trypanosoma brucei DNA polymerase IV, putative 0.0041 0.0031 0.0918
Toxoplasma gondii Myb family DNA-binding domain-containing protein 0.0049 0.0072 0.0266
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0048 0.007 0.9835
Plasmodium falciparum glutathione reductase 0.01 0.0333 1
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0048 0.007 0.9835
Leishmania major DNA polymerase eta, putative 0.0067 0.0167 0.5024
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.0048 0.007 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0253 0.1116 0.0211
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0031 0.0918
Schistosoma mansoni hypothetical protein 0.0036 0.0008 0.0047
Brugia malayi ImpB/MucB/SamB family protein 0.0067 0.0167 0.1507
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0041 0.0031 0.0185
Loa Loa (eye worm) MH2 domain-containing protein 0.0252 0.111 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0166 0.1007
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0227 0.0986 0.1383
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0253 0.1116 0.1565
Plasmodium falciparum thioredoxin reductase 0.01 0.0333 1
Trichomonas vaginalis C-MYB, putative 0.0048 0.007 0.9835
Trypanosoma brucei unspecified product 0.0041 0.0031 0.0918
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.0048 0.007 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0166 0.1007
Entamoeba histolytica deoxycytidyl transferase, putative 0.0041 0.0031 0.2392
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0031 0.0918
Trypanosoma cruzi trypanothione reductase, putative 0.01 0.0333 1
Mycobacterium ulcerans DNA polymerase IV 0.0041 0.0031 0.0031
Loa Loa (eye worm) RNA binding protein 0.0067 0.0166 0.1436
Brugia malayi RNA binding protein 0.0067 0.0166 0.1496
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0018 0.0109
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0041 0.0031 0.0185
Trichomonas vaginalis pc-MYB2, putative 0.0048 0.007 0.9835
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0048 0.007 0.9835
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0031 0.0918
Leishmania major trypanothione reductase 0.01 0.0333 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0041 0.0031 0.0918
Brugia malayi hypothetical protein 0.0038 0.0018 0.0162
Giardia lamblia DINP protein human, muc B family 0.0041 0.0031 0.427
Brugia malayi TAR-binding protein 0.0067 0.0166 0.1496
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0008 0.007
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0031 0.0918
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0048 0.007 0.9835
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0166 0.1007
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.0048 0.007 1
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1991 1 1
Trichomonas vaginalis MYB3r3, putative 0.0048 0.007 0.9835
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0031 0.0918
Echinococcus multilocularis tar DNA binding protein 0.0067 0.0166 0.1007
Loa Loa (eye worm) glutathione reductase 0.01 0.0333 0.2951
Trypanosoma cruzi DNA polymerase kappa, putative 0.0041 0.0031 0.0918
Echinococcus granulosus dna polymerase kappa 0.0041 0.0031 0.0185
Brugia malayi Thioredoxin reductase 0.01 0.0333 0.3
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0253 0.1116 0.1565
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0031 0.0918
Echinococcus multilocularis thioredoxin glutathione reductase 0.01 0.0333 0.2019
Trypanosoma cruzi DNA polymerase kappa, putative 0.0041 0.0031 0.0918
Chlamydia trachomatis phosphoshikimate 1-carboxyl vinyltransferase 0.0561 0.2692 0.2692
Echinococcus multilocularis geminin 0.0357 0.165 1
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1991 1 1
Echinococcus granulosus thioredoxin glutathione reductase 0.01 0.0333 0.2019
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0041 0.0031 0.0918
Mycobacterium tuberculosis Conserved hypothetical protein 0.0041 0.0031 0.0043
Trichomonas vaginalis C-MYB, putative 0.0048 0.007 0.9835
Schistosoma mansoni DNA polymerase eta 0.0067 0.0167 0.1014
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0018 0.0109
Leishmania major DNA polymerase eta, putative 0.0039 0.0024 0.0734
Trypanosoma cruzi DNA polymerase eta, putative 0.0067 0.0167 0.5024
Loa Loa (eye worm) hypothetical protein 0.0067 0.0167 0.1447
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0041 0.0031 0.0043
Plasmodium vivax glutathione reductase, putative 0.01 0.0333 1
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0048 0.007 0.9835
Plasmodium vivax thioredoxin reductase, putative 0.01 0.0333 1
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.0166 0.1496
Echinococcus granulosus tar DNA binding protein 0.0067 0.0166 0.1007
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0049 0.0072 1
Leishmania major DNA polymerase kappa, putative 0.0041 0.0031 0.0918
Mycobacterium tuberculosis Probable dehydrogenase 0.0227 0.0986 0.1383
Trichomonas vaginalis DNA polymerase eta, putative 0.0041 0.0031 0.4267
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0041 0.0031 0.4267
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0031 0.0918
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0561 0.2692 0.2692
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine 1-carboxyvinyltransferase MurA 0.1429 0.7131 1
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.0561 0.2692 0.2777
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0041 0.0031 0.0185
Echinococcus multilocularis dna polymerase kappa 0.0041 0.0031 0.0185
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0093 0.0839
Mycobacterium tuberculosis Probable oxidoreductase 0.0253 0.1116 0.1565
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0166 0.1007
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.0048 0.007 1
Loa Loa (eye worm) thioredoxin reductase 0.01 0.0333 0.2951
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0227 0.0986 0.1383
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0093 0.0839
Mycobacterium leprae PROBABLE UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE MURA 0.1429 0.7131 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0166 0.1007
Mycobacterium ulcerans DNA polymerase IV 0.0041 0.0031 0.0031
Giardia lamblia Myb 1-like protein 0.0049 0.0072 1
Schistosoma mansoni hypothetical protein 0.0357 0.165 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0093 0.0774
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0031 0.0918

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 1.71 uM Concentration at which 50% of the maximal effect (stimulation of PLC at P2Y1 receptor in the turkey erythrocyte membranes) is reached ChEMBL. 10229631
IC50 (functional) 0 uM Concentration of the compound needed to inhibit 50% of the PLC elicited by 10 nM 2-MeSADP at P2Y1 receptor in the turkey erythrocyte membranes; 'c' means cannot be accurately estimated under these assay conditions ChEMBL. 10229631
Increase (functional) = 53 % Agonist activity for stimulation of PLC at P2Y purinoceptor 1 in the turkey erythrocyte membranes. ChEMBL. 10229631
Inhibition (functional) = 46 % Antagonist activity for inhibition of PLC elicited by 10 nM 2-MeSADP at P2Y purinoceptor 1 in turkey erythrocyte membranes ChEMBL. 10229631

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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