Detailed information for compound 600870

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 334.226 | Formula: C9H15N6O6P
  • H donors: 4 H acceptors: 4 LogP: -5.65 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1[nH]c(=O)c2c(n1)n(COC1COP(=O)(OC1)O)cn2.N
  • InChi: 1S/C9H12N5O6P.H3N/c10-9-12-7-6(8(15)13-9)11-3-14(7)4-18-5-1-19-21(16,17)20-2-5;/h3,5H,1-2,4H2,(H,16,17)(H3,10,12,13,15);1H3
  • InChiKey: UUARQVPGFKHPIA-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
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.5317 1 1
Schistosoma mansoni carbonic anhydrase-related 0.1965 0.3667 0.3663
Schistosoma mansoni aryl hydrocarbon receptor 0.005 0.0048 0.0042
Echinococcus multilocularis carbonic anhydrase 0.1965 0.3667 0.3667
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0836 0.1533 0.1533
Loa Loa (eye worm) hypothetical protein 0.0035 0.002 0.0015
Trichomonas vaginalis set domain proteins, putative 0.0239 0.0405 0.1026
Loa Loa (eye worm) hypothetical protein 0.0035 0.002 0.0015
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1965 0.3667 0.3663
Mycobacterium ulcerans transferase 0.007 0.0085 0.0215
Echinococcus multilocularis lamin dm0 0.0028 0.0006 0.0006
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0037 0.0024 0.006
Trypanosoma brucei hypothetical protein, conserved 0.0215 0.0359 0.0339
Plasmodium falciparum carbonic anhydrase 0.1965 0.3667 0.5
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.061 0.1105 0.3954
Echinococcus multilocularis carbonic anhydrase II 0.5317 1 1
Onchocerca volvulus 0.007 0.0085 0.1985
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.002 0.0051
Echinococcus granulosus carbonic anhydrase 0.1965 0.3667 0.3667
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0037 0.0024 0.0024
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.002 0.002
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0037 0.0024 0.0018
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.5317 1 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.002 0.0015
Echinococcus granulosus single minded 2 0.0037 0.0023 0.0023
Trypanosoma brucei carbonic anhydrase-like protein 0.5317 1 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.5317 1 1
Loa Loa (eye worm) carbonic anhydrase 3 0.5317 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0215 0.0359 0.0359
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.002 0.0051
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0037 0.0024 0.0018
Onchocerca volvulus 0.003 0.001 0.011
Schistosoma mansoni hypothetical protein 0.0037 0.0023 0.0018
Echinococcus granulosus lamin dm0 0.0028 0.0006 0.0006
Trypanosoma brucei hypothetical protein, conserved 0.0042 0.0032 0.0012
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0295 0.0511 0.1293
Brugia malayi beta-lactamase family protein 0.0035 0.002 0.0014
Loa Loa (eye worm) beta-lactamase 0.0035 0.002 0.0015
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0006 0.0001
Echinococcus granulosus carbonic anhydrase 0.1965 0.3667 0.3667
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1965 0.3667 0.3663
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.002 0.0014
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.002 0.0073
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.5317 1 1
Schistosoma mansoni carbonic anhydrase-related 0.1965 0.3667 0.3663
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0295 0.0511 0.1293
Entamoeba histolytica acetyltransferase, putative 0.0072 0.009 0.0235
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.002 0.0051
Schistosoma mansoni single-minded 0.005 0.0048 0.0042
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.002 0.002
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1965 0.3667 0.3664
Mycobacterium ulcerans carbonic anhydrase 0.1543 0.287 0.7269
Brugia malayi hypothetical protein 0.0168 0.0271 0.0266
Mycobacterium tuberculosis Conserved protein 0.0035 0.002 0.0073
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1965 0.3667 0.3663
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1504 0.2796 1
Schistosoma mansoni carbonic anhydrase-related 0.1965 0.3667 0.3663
Onchocerca volvulus 0.0239 0.0405 1
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.002 0.0051
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.5317 1 1
Loa Loa (eye worm) hypothetical protein 0.0168 0.0271 0.0266
Schistosoma mansoni carbonic anhydrase 0.1965 0.3667 0.3663
Giardia lamblia Fructose-bisphosphate aldolase 0.0295 0.0511 1
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.002 0.002
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0295 0.0511 0.1293
Loa Loa (eye worm) hypothetical protein 0.1965 0.3667 0.3664
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.002 0.0051
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.021 0.035 0.0345
Trypanosoma cruzi hypothetical protein, conserved 0.0215 0.0359 0.0359
Leishmania major hypothetical protein, conserved 0.0215 0.0359 0.0359
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0295 0.0511 0.1293
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0037 0.0024 0.0002
Brugia malayi Pre-SET motif family protein 0.021 0.035 0.0345
Trichomonas vaginalis esterase, putative 0.0035 0.002 0.0051
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.002 0.0073
Loa Loa (eye worm) hypothetical protein 0.003 0.001 0.0005
Onchocerca volvulus 0.0035 0.002 0.0362
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.002 0.0014
Leishmania major carbonic anhydrase-like protein 0.5317 1 1
Loa Loa (eye worm) hypothetical protein 0.1965 0.3667 0.3664
Loa Loa (eye worm) hypothetical protein 0.0037 0.0024 0.0019
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0037 0.0024 0.0024
Mycobacterium ulcerans beta-lactamase 0.0035 0.002 0.0051
Loa Loa (eye worm) hypoxia-induced factor 1 0.0155 0.0247 0.0242
Echinococcus granulosus dynactin 5 p25 0.0072 0.009 0.009
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0037 0.0024 0.0018
Brugia malayi beta-lactamase 0.0035 0.002 0.0014
Mycobacterium ulcerans hypothetical protein 0.0042 0.0032 0.0081
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.0181 0.0176
Echinococcus granulosus lamin 0.0028 0.0006 0.0006
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0934 0.1718 0.6143
Schistosoma mansoni hypothetical protein 0.1965 0.3667 0.3663
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0023 0.0018
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.001 0.0004
Mycobacterium leprae PROBABLE TRANSFERASE 0.007 0.0085 0.0227
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0023 0.0023
Brugia malayi MH2 domain containing protein 0.012 0.0181 0.0175
Loa Loa (eye worm) hypothetical protein 0.0028 0.0006 0.0001
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.002 0.0073
Echinococcus multilocularis ubiquitin specific protease 41 0.0037 0.0024 0.0024
Brugia malayi hypoxia-induced factor 1 0.0155 0.0247 0.0241
Mycobacterium tuberculosis Conserved protein 0.0035 0.002 0.0073
Mycobacterium ulcerans hypothetical protein 0.0035 0.002 0.0051
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.001 0.001
Toxoplasma gondii ABC1 family protein 0.0035 0.002 0.0028
Leishmania major carbonic anhydrase family protein, putative 0.1543 0.287 0.287
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0032 0.0032
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0037 0.0024 0.0024
Toxoplasma gondii hypothetical protein 0.1965 0.3667 1
Brugia malayi Pre-SET motif family protein 0.003 0.001 0.0004
Treponema pallidum fructose-bisphosphate aldolase 0.0295 0.0511 0.5
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0037 0.0024 0.0024
Onchocerca volvulus 0.0035 0.002 0.0362
Trichomonas vaginalis conserved hypothetical protein 0.2114 0.3948 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.001 0.0004
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0144 0.0226 0.0807
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0295 0.0511 0.1293
Mycobacterium tuberculosis Conserved protein 0.0035 0.002 0.0073
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0144 0.0226 0.0571
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0295 0.0511 0.1293
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0295 0.0511 0.1712
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.002 0.0051
Echinococcus multilocularis carbonic anhydrase 0.1965 0.3667 0.3667
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0072 0.009 1
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.002 0.0073
Echinococcus multilocularis transfer RNA-Lys 0.0037 0.0023 0.0023
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.001 0.001
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0295 0.0511 0.1712
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.002 0.0073
Echinococcus granulosus carbonic anhydrase 0.1965 0.3667 0.3667
Brugia malayi bHLH-PAS transcription factor 0.0037 0.0023 0.0018
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.0024 0.006
Brugia malayi Putative carbonic anhydrase 5 precursor 0.5317 1 1
Mycobacterium tuberculosis Probable serine acetyltransferase CysE (sat) 0.0072 0.009 0.0323
Brugia malayi hypothetical protein 0.0037 0.0023 0.0018
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0032 0.0032
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.002 0.0015
Brugia malayi beta-lactamase family protein 0.0035 0.002 0.0014
Loa Loa (eye worm) hypothetical protein 0.0035 0.002 0.0015
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0144 0.0226 0.072
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1543 0.287 1
Trichomonas vaginalis maltose O-acetyltransferase, putative 0.007 0.0085 0.0215
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0295 0.0511 0.1293
Onchocerca volvulus 0.0035 0.002 0.0362
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1965 0.3667 0.3663
Mycobacterium ulcerans lipase LipD 0.0035 0.002 0.0051
Entamoeba histolytica ankyrin, putative 0.0072 0.009 0.0235
Plasmodium vivax hypothetical protein, conserved 0.0035 0.002 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0037 0.0024 0.006
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.002 0.002
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0037 0.0024 0.0024
Entamoeba histolytica carbonic anhydrase, putative 0.1543 0.287 1
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.002 0.0073
Echinococcus granulosus carbonic anhydrase II 0.5317 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0023 0.0023
Echinococcus granulosus ubiquitin specific protease 41 0.0037 0.0024 0.0024
Loa Loa (eye worm) hypothetical protein 0.0035 0.002 0.0015
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0037 0.0024 0.0024
Echinococcus multilocularis lamin 0.0028 0.0006 0.0006
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.002 0.0014
Entamoeba histolytica bacterial transferase hexapeptide family protein 0.0042 0.0032 0.003
Schistosoma mansoni carbonic anhydrase 0.1543 0.287 0.2866
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0006 0.0001
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.002 0.0051
Trichomonas vaginalis conserved hypothetical protein 0.2114 0.3948 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.001 0.0004
Mycobacterium ulcerans putative regulatory protein 0.0037 0.0023 0.0059
Trichomonas vaginalis conserved hypothetical protein 0.007 0.0085 0.0215
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0226 0.0381 0.1364
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.001 0.0004
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.0072 0.009 1
Brugia malayi PAS domain containing protein 0.005 0.0048 0.0042
Mycobacterium tuberculosis Possible siderophore-binding protein 0.0042 0.0032 0.0114
Loa Loa (eye worm) hypothetical protein 0.3185 0.5971 0.5969
Leishmania major hypothetical protein, conserved 0.0042 0.0032 0.0032
Mycobacterium ulcerans carbonic anhydrase 0.2114 0.3948 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1965 0.3667 0.3663
Leishmania major hypothetical protein, conserved 0.0035 0.002 0.002
Onchocerca volvulus 0.0037 0.0023 0.0441
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0037 0.0024 0.0004
Echinococcus multilocularis carbonic anhydrase 0.1965 0.3667 0.3667
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.001 0.001
Echinococcus granulosus intermediate filament protein 0.0028 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.0035 0.002 0.0015
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0295 0.0511 0.1293
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.0181 0.0176
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0008 0.0008
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0037 0.0024 0.0024
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.002 0.0073
Echinococcus multilocularis musashi 0.0028 0.0006 0.0006

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 7 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 7 % GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM. ChEMBL. 20485427
Inhibition (functional) = 11.96 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 12.2 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 12.3 % ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro ChEMBL. No reference
Inhibition (functional) = 54 % GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition (functional) = 81 % GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM ChEMBL. 20485427
Inhibition frequency index (IFI) (functional) = 1.52 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = 7 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 7 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 54 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 81 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.34 XC50 determination of P. falciparum 3D7 growth GSK. 20485427
XC50 (functional) = 0.45448 uM GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth. ChEMBL. 20485427

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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