Detailed information for compound 1720392

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 345.248 | Formula: C11H16N5O6P
  • H donors: 4 H acceptors: 7 LogP: -5.08 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CN(CCP(=O)(O)O)CCn1cnc2c1nc[nH]c2=O
  • InChi: 1S/C11H16N5O6P/c17-8(18)5-15(3-4-23(20,21)22)1-2-16-7-14-9-10(16)12-6-13-11(9)19/h6-7H,1-5H2,(H,17,18)(H,12,13,19)(H2,20,21,22)
  • InChiKey: LDQCHMFOWFMZRP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0022 0.0683 0.5
Echinococcus multilocularis lamin dm0 0.0026 0.0897 0.1425
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.1302 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0284 0.0414
Giardia lamblia Histone acetyltransferase GCN5 0.0039 0.1469 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.1302 0.1938
Mycobacterium tuberculosis Conserved protein 0.0035 0.1302 0.0665
Schistosoma mansoni cpg binding protein 0.0058 0.2319 0.3685
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0284 0.0414
Mycobacterium leprae conserved hypothetical protein 0.0035 0.1302 0.1031
Trichomonas vaginalis helicase, putative 0.0013 0.0284 0.0414
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0013 0.0284 0.0414
Mycobacterium tuberculosis Conserved protein 0.0035 0.1302 0.0665
Echinococcus granulosus lamin dm0 0.0026 0.0897 0.1469
Loa Loa (eye worm) TAR-binding protein 0.0125 0.5415 0.8603
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.1302 0.0665
Echinococcus multilocularis ornithine aminotransferase 0.0022 0.0683 0.1085
Echinococcus multilocularis lamin 0.0026 0.0897 0.1425
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0013 0.0284 0.0414
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0897 0.1425
Schistosoma mansoni tar DNA-binding protein 0.0125 0.5415 0.8603
Schistosoma mansoni intermediate filament proteins 0.0026 0.0897 0.1425
Brugia malayi beta-lactamase 0.0035 0.1302 0.2069
Brugia malayi RNA recognition motif domain containing protein 0.0125 0.5415 0.8603
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.1302 0.5
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.1302 0.0665
Loa Loa (eye worm) hypothetical protein 0.0035 0.1302 0.2069
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0284 0.0414
Schistosoma mansoni cpg binding protein 0.0061 0.2469 0.3923
Leishmania major hypothetical protein, conserved 0.0035 0.1302 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.1302 0.2132
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0018 0.0502 0.0798
Schistosoma mansoni tar DNA-binding protein 0.0125 0.5415 0.8603
Loa Loa (eye worm) hypothetical protein 0.0035 0.1302 0.2069
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0014 0.0342 0.0543
Echinococcus granulosus histone acetyltransferase KAT2B 0.0042 0.1631 0.267
Echinococcus granulosus mixed lineage leukemia protein mll 0.0014 0.0342 0.0559
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0013 0.0284 0.0414
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0125 0.5415 0.8603
Brugia malayi CXXC zinc finger family protein 0.0058 0.2319 0.3685
Loa Loa (eye worm) beta-lactamase 0.0035 0.1302 0.2069
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.1302 0.0665
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1739 0.2763
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0014 0.0342 0.0543
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0018 0.0502 0.0822
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0065 0.0104
Trichomonas vaginalis bromodomain-containing protein, putative 0.0042 0.1631 0.243
Echinococcus multilocularis tar DNA binding protein 0.0125 0.5415 0.8603
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.1302 0.2069
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0284 0.0414
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.1302 0.1938
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.1302 0.1031
Echinococcus multilocularis musashi 0.0026 0.0897 0.1425
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.1302 0.1938
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1739 0.2846
Mycobacterium ulcerans hypothetical protein 0.0035 0.1302 0.1031
Schistosoma mansoni tar DNA-binding protein 0.0125 0.5415 0.8603
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0022 0.0683 0.1085
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0014 0.0342 0.0543
Toxoplasma gondii histone lysine methyltransferase SET1 0.0112 0.4835 1
Onchocerca volvulus 0.0035 0.1302 0.2849
Loa Loa (eye worm) RNA binding protein 0.0125 0.5415 0.8603
Onchocerca volvulus 0.0035 0.1302 0.2849
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0284 0.0414
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0153 0.6686 1
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.0336 0.0534
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0897 0.1425
Loa Loa (eye worm) acetyltransferase 0.0144 0.6294 1
Mycobacterium tuberculosis Conserved protein 0.0035 0.1302 0.0665
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.1302 0.2069
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0284 0.0414
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1739 0.2763
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.1302 0.0665
Loa Loa (eye worm) hypothetical protein 0.0035 0.1302 0.2069
Brugia malayi F/Y-rich N-terminus family protein 0.0018 0.0492 0.0781
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1739 0.2763
Brugia malayi TAR-binding protein 0.0125 0.5415 0.8603
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0013 0.0284 0.0414
Echinococcus multilocularis Aminotransferase class III 0.0022 0.0683 0.1085
Echinococcus granulosus ornithine aminotransferase 0.0022 0.0683 0.1118
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0144 0.6294 1
Echinococcus granulosus cpg binding protein 0.0061 0.2469 0.4042
Loa Loa (eye worm) hypothetical protein 0.0026 0.0875 0.139
Schistosoma mansoni tar DNA-binding protein 0.0125 0.5415 0.8603
Echinococcus granulosus histone acetyltransferase KAT2B 0.014 0.6109 1
Echinococcus granulosus lamin 0.0026 0.0897 0.1469
Trichomonas vaginalis esterase, putative 0.0035 0.1302 0.1938
Plasmodium falciparum histone acetyltransferase GCN5 0.0039 0.1469 1
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.1302 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0122 0.5269 0.8371
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0014 0.0342 0.0559
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0013 0.0284 0.0414
Echinococcus granulosus Aminotransferase class III 0.0022 0.0683 0.1118
Loa Loa (eye worm) hypothetical protein 0.0012 0.0249 0.0396
Loa Loa (eye worm) hypothetical protein 0.0012 0.0249 0.0396
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.1302 0.0665
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0022 0.0683 0.1085
Mycobacterium leprae Probable lipase LipE 0.0035 0.1302 0.1031
Schistosoma mansoni cpg binding protein 0.0061 0.2469 0.3923
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0042 0.1631 0.2283
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.1302 0.1031
Echinococcus multilocularis ornithine aminotransferase 0.0022 0.0683 0.1085
Echinococcus multilocularis cpg binding protein 0.0061 0.2469 0.3923
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1739 0.2763
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.1302 0.1938
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0042 0.1631 0.2283
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0013 0.0284 0.0414
Entamoeba histolytica acetyltransferase, GNAT family 0.0039 0.1469 0.5
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0022 0.0683 0.5
Plasmodium vivax hypothetical protein, conserved 0.0035 0.1302 0.6533
Mycobacterium tuberculosis Probable aminotransferase 0.0153 0.6686 0.6443
Loa Loa (eye worm) hypothetical protein 0.0035 0.1302 0.2069
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.1302 0.2069
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0284 0.0414
Brugia malayi beta-lactamase family protein 0.0035 0.1302 0.2069
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0013 0.0284 0.0414
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0144 0.6294 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0042 0.1631 0.243
Loa Loa (eye worm) hypothetical protein 0.0026 0.0897 0.1425
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.1302 0.2069
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.0272 0.0432
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.1302 0.2069
Brugia malayi intermediate filament protein 0.0026 0.0897 0.1425
Schistosoma mansoni tar DNA-binding protein 0.0125 0.5415 0.8603
Loa Loa (eye worm) histone methyltransferase 0.0018 0.0502 0.0798
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0153 0.6686 1
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0284 0.0414
Onchocerca volvulus 0.0035 0.1302 0.2849
Schistosoma mansoni lamin 0.0026 0.0897 0.1425
Brugia malayi acetyltransferase, GNAT family protein 0.0144 0.6294 1
Mycobacterium ulcerans lipase LipD 0.0035 0.1302 0.1031
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0153 0.6686 1
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.1302 0.0665
Loa Loa (eye worm) hypothetical protein 0.0035 0.1302 0.2069
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0336 0.0534
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.1739 0.2763
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1739 0.2846
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0153 0.6686 0.6443
Mycobacterium ulcerans beta-lactamase 0.0035 0.1302 0.1031
Brugia malayi beta-lactamase family protein 0.0035 0.1302 0.2069
Toxoplasma gondii ABC1 family protein 0.0035 0.1302 0.1491
Echinococcus granulosus intermediate filament protein 0.0026 0.0897 0.1469
Schistosoma mansoni lamin 0.0026 0.0897 0.1425
Loa Loa (eye worm) hypothetical protein 0.0013 0.0272 0.0432
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.0284 0.0414
Mycobacterium ulcerans hypothetical protein 0.0153 0.6686 1
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.0272 0.0445
Onchocerca volvulus 0.0058 0.2319 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0013 0.0284 0.0414
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.1302 0.1938
Loa Loa (eye worm) CXXC zinc finger family protein 0.0058 0.2319 0.3685
Echinococcus granulosus tar DNA binding protein 0.0125 0.5415 0.8864
Loa Loa (eye worm) hypothetical protein 0.0035 0.1302 0.2069
Brugia malayi RNA binding protein 0.0125 0.5415 0.8603
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.1302 0.0665
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.1739 0.2763
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1739 0.2763
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0042 0.1631 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0897 0.1425

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) > 100 ug ml-1 Cytotoxicity against human HEL cells ChEMBL. 22725979
Ki (binding) = 32 uM Inhibition of human HGPRT using Prib-PP as substrate by spectrophotometric assay in presence of guanine ChEMBL. 22725979

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.