Detailed information for compound 208192

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 402.3 | Formula: C13H19N6O7P
  • H donors: 2 H acceptors: 4 LogP: -0.44 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOP(=O)(C(=O)N)OCC1OC(CC1N=[N+]=[N-])n1cc(C)c(=O)[nH]c1=O
  • InChi: 1S/C13H19N6O7P/c1-3-24-27(23,12(14)21)25-6-9-8(17-18-15)4-10(26-9)19-5-7(2)11(20)16-13(19)22/h5,8-10H,3-4,6H2,1-2H3,(H2,14,21)(H,16,20,22)
  • InChiKey: YSOFWAOVZULPNZ-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
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase, putative 0.0203 0.1668 0.912
Echinococcus granulosus uridine phosphorylase 1 0.0218 0.1815 0.1696
Echinococcus multilocularis purine nucleoside phosphorylase 0.1054 1 1
Leishmania major hypoxanthine-guanine phosphoribosyltransferase 0.0203 0.1668 0.912
Echinococcus multilocularis purine nucleoside phosphorylase 0.1054 1 1
Brugia malayi Adenine phosphoribosyltransferase 0.0048 0.0143 0.0143
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0218 0.1815 1
Mycobacterium ulcerans 5'-methylthioadenosine phosphorylase 0.0218 0.1815 0.1696
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0149 0.019
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0203 0.1668 0.1547
Echinococcus multilocularis methylthioadenosine phosphorylase 0.0218 0.1815 0.1696
Echinococcus granulosus purine nucleoside phosphorylase 0.1054 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0218 0.1815 0.1696
Echinococcus granulosus purine nucleoside phosphorylase 0.1054 1 1
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.1054 1 1
Trypanosoma brucei uridine phosphorylase 0.0218 0.1815 1
Schistosoma mansoni purine nucleoside phosphorylase 0.1054 1 1
Schistosoma mansoni methylthioadenosine phosphorylase 0.0218 0.1815 0.1815
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0218 0.1815 0.1696
Leishmania major nucleoside phosphorylase-like protein 0.0218 0.1815 1
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0218 0.1815 1
Schistosoma mansoni orotidine 5'-phosphate decarboxylase 0.0048 0.0143 0.0143
Echinococcus multilocularis purine nucleoside phosphorylase 0.1054 1 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0077 0.0433 0.173
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0203 0.1668 0.912
Echinococcus multilocularis purine nucleoside phosphorylase 0.1054 1 1
Mycobacterium tuberculosis Hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (imp pyrophosphor 0.0156 0.1202 0.1074
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0218 0.1815 0.1696
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 0.0433 0.0293
Echinococcus multilocularis uridine phosphorylase 1 0.0218 0.1815 0.1696
Echinococcus multilocularis purine nucleoside phosphorylase 0.0835 0.7863 0.7831
Echinococcus multilocularis purine nucleoside phosphorylase 0.0835 0.7863 0.7831
Schistosoma mansoni uracil phosphoribosyltransferase 0.0048 0.0143 0.0143
Mycobacterium tuberculosis Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase 0.0218 0.1815 0.1696
Schistosoma mansoni purine nucleoside phosphorylase 0.1054 1 1
Plasmodium vivax hypoxanthine-guanine phosphoribosyltransferase, putative 0.0203 0.1668 0.912
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0218 0.1815 0.5
Schistosoma mansoni peptidase Clp (S14 family) 0.0077 0.0433 0.0433
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0218 0.1815 0.1696
Echinococcus granulosus purine nucleoside phosphorylase 0.1054 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.1054 1 1
Plasmodium falciparum hypoxanthine-guanine phosphoribosyltransferase 0.0203 0.1668 0.912
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0203 0.1668 0.912
Chlamydia trachomatis AMP nucleosidase 0.0218 0.1815 1
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.0218 0.1815 0.5
Schistosoma mansoni uridine phosphorylase 0.0218 0.1815 0.1815
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0203 0.1668 0.912
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0203 0.1668 0.1668
Trichomonas vaginalis conserved hypothetical protein 0.0218 0.1815 0.1696
Schistosoma mansoni methylthioadenosine phosphorylase 0.0218 0.1815 0.1815
Mycobacterium tuberculosis Conserved hypothetical protein 0.0218 0.1815 0.1696
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.0218 0.1815 0.2308
Mycobacterium ulcerans hypoxanthine-guanine phosphoribosyltransferase Hpt 0.0203 0.1668 0.1547
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0203 0.1668 0.1547
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0203 0.1668 0.1668
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0218 0.1815 0.5
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.0218 0.1815 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0051 0.0173 0.0029
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0048 0.0143 0.0143
Mycobacterium leprae probable uridine phosphorylase 0.0218 0.1815 0.1696
Trichomonas vaginalis conserved hypothetical protein 0.0218 0.1815 0.1696
Toxoplasma gondii hypoxanthine-xanthine-guanine phosphoribosyl transferase HXGPRT 0.0203 0.1668 0.912
Brugia malayi Probable ClpP-like protease 0.0077 0.0433 0.0433
Schistosoma mansoni Adenine phosphoribosyltransferase 0.0048 0.0143 0.0143
Giardia lamblia Guanine phosphoribosyltransferase 0.0203 0.1668 0.1547
Toxoplasma gondii phosphorylase family protein 0.0218 0.1815 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0077 0.0433 0.0293
Leishmania major xanthine phosphoribosyltransferase 0.0203 0.1668 0.912
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.0218 0.1815 0.1696
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0077 0.0433 1
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0203 0.1668 0.912
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0203 0.1668 0.912
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0048 0.0143 0.0143
Echinococcus granulosus purine nucleoside phosphorylase 0.1054 1 1
Toxoplasma gondii phosphorylase family protein 0.0218 0.1815 1
Brugia malayi Phosphoribosyl transferase domain containing protein 0.0203 0.1668 0.1668
Mycobacterium tuberculosis Hypothetical protein 0.0218 0.1815 0.1696
Plasmodium falciparum purine nucleoside phosphorylase 0.0218 0.1815 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.1054 1 1
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0218 0.1815 1
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0203 0.1668 0.1547
Echinococcus granulosus purine nucleoside phosphorylase 0.1054 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0218 0.1815 0.5
Loa Loa (eye worm) hypothetical protein 0.0835 0.7863 1
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.0835 0.7863 0.7831
Schistosoma mansoni uridine phosphorylase 0.0218 0.1815 0.1815
Echinococcus granulosus purine nucleoside phosphorylase 0.1054 1 1
Brugia malayi orotate phosphoribosyltransferase family protein 0.0048 0.0143 0.0143
Schistosoma mansoni methylthioadenosine phosphorylase 0.0218 0.1815 0.1815
Loa Loa (eye worm) uridine phosphorylase 0.0218 0.1815 0.2308
Onchocerca volvulus 0.0203 0.1668 0.1547
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0203 0.1668 0.912
Echinococcus multilocularis purine nucleoside phosphorylase 0.1054 1 1
Treponema pallidum uridine phosphorylase (udp) 0.0218 0.1815 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0218 0.1815 0.5
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0077 0.0433 0.173
Echinococcus granulosus peptidase Clp S14 family 0.0051 0.0173 0.0029
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0051 0.0173 0.0029
Echinococcus multilocularis peptidase Clp (S14 family) 0.0051 0.0173 0.0029
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0218 0.1815 0.1696
Brugia malayi MTAP 0.0218 0.1815 0.1815
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0218 0.1815 0.1696
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0218 0.1815 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0218 0.1815 1
Leishmania major methylthioadenosine phosphorylase, putative 0.0218 0.1815 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0051 0.0173 0.0029
Treponema pallidum pfs protein (pfs) 0.0218 0.1815 1
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.1054 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.1054 1 1
Mycobacterium ulcerans purine nucleoside phosphorylase 0.1054 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0218 0.1815 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0115 0.0807 0.1027
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.0218 0.1815 1
Toxoplasma gondii Purine nucleoside phosphorylase 0.0218 0.1815 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0218 0.1815 0.1696
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0149 0.0149
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0048 0.0149 0.019
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0077 0.0433 0.0293
Loa Loa (eye worm) MH2 domain-containing protein 0.0115 0.0807 0.1027
Giardia lamblia UPL-1 0.0218 0.1815 0.1696
Loa Loa (eye worm) hypothetical protein 0.0077 0.0433 0.055
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0203 0.1668 0.1547
Entamoeba histolytica hypothetical protein 0.0218 0.1815 0.5
Trichomonas vaginalis hypoxanthine-guanine phosphoribosyltransferase, putative 0.0203 0.1668 0.1547
Brugia malayi uridine phosphorylase family protein 0.0218 0.1815 0.1815
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.1054 1 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0218 0.1815 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0077 0.0433 0.0293
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0077 0.0433 0.0293
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.1054 1 1
Schistosoma mansoni Adenine phosphoribosyltransferase 0.0048 0.0143 0.0143
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0077 0.0433 0.173
Mycobacterium ulcerans bifunctional Mta/Sah nucleosidase Mtn 0.0218 0.1815 0.1696
Mycobacterium leprae Probable hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (IMP pho 0.0156 0.1202 0.1074
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.0433 0.173
Loa Loa (eye worm) orotate phosphoribosyltransferase 0.0048 0.0143 0.0182
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.1054 1 1
Brugia malayi MH2 domain containing protein 0.0115 0.0807 0.0807
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0077 0.0433 0.173
Echinococcus granulosus methylthioadenosine phosphorylase 0.0218 0.1815 0.1696
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.0218 0.1815 0.1696
Loa Loa (eye worm) adenine phosphoribosyltransferase 0.0048 0.0143 0.0182

Activities

Activity type Activity value Assay description Source Reference
CD50 (functional) = 248.6 uM 50% inhibition of MT-4 cell proliferation. ChEMBL. 15214788
CD50 (functional) = 248.6 uM 50% inhibition of MT-4 cell proliferation. ChEMBL. 15214788
ID50 (functional) = 0.002 uM 50% inhibition of HIV replication in MT-4 cells ChEMBL. 15214788
ID50 (functional) = 0.002 uM 50% inhibition of HIV replication in MT-4 cells ChEMBL. 15214788
ID90 (functional) = 0.019 uM 90% inhibition of HIV replication in MT-4 cells ChEMBL. 15214788
ID90 (functional) = 0.019 uM 90% inhibition of HIV replication in MT-4 cells ChEMBL. 15214788
IS (functional) = 124300 Ratio of CD50 to ID50 of the compound was determined ChEMBL. 15214788
T1/2 (ADMET) = 2.5 hr Half life for hydrolysis of compound in phosphate buffer of pH 7.2 at 20 degree C ChEMBL. 15214788
T1/2 (ADMET) = 7 min Half life for the hydrolysis of compound in human blood serum ChEMBL. 15214788

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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