Detailed information for compound 16804

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 548.851 | Formula: C17H18ClN6O9PS
  • H donors: 5 H acceptors: 10 LogP: -0.76 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC1C(O)C(OC1n1c(SCc2ccc(cc2Cl)[N+](=O)[O-])nc2c1ncnc2N)COP(=O)(O)O
  • InChi: 1S/C17H18ClN6O9PS/c18-9-3-8(24(27)28)2-1-7(9)5-35-17-22-11-14(19)20-6-21-15(11)23(17)16-13(26)12(25)10(33-16)4-32-34(29,30)31/h1-3,6,10,12-13,16,25-26H,4-5H2,(H2,19,20,21)(H2,29,30,31)
  • InChiKey: BJWPKYVUDCTLID-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
Schistosoma mansoni pyruvate kinase 0.0034 0.0181 0.0329
Schistosoma mansoni aminopeptidase A (M01 family) 0.0025 0.0064 0.0116
Leishmania major pyruvate kinase 0.0034 0.0181 0.1344
Trypanosoma cruzi GMP reductase 0.0095 0.0932 1
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0095 0.0932 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0116 0.1199 0.2182
Brugia malayi Pyruvate kinase, muscle isozyme 0.0034 0.0181 0.0754
Onchocerca volvulus Putative GMP reductase 0.0039 0.0247 0.2891
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0095 0.0932 0.0932
Loa Loa (eye worm) IMP dehydrogenase 1 0.0095 0.0932 0.1697
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0083 0.0784 0.1428
Schistosoma mansoni lipoxygenase 0.0081 0.0766 0.1394
Loa Loa (eye worm) GMP reductase 0.0039 0.0247 0.0449
Echinococcus granulosus geminin 0.0173 0.1899 0.3458
Onchocerca volvulus Pyruvate kinase homolog 0.0034 0.0181 0.2117
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0025 0.0064 0.0742
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.011 0.1125 0.1125
Echinococcus granulosus potassium channel KvQLT family member kqt 1 0.011 0.1125 0.2049
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0088 0.0853 0.1553
Mycobacterium leprae PROBABLE INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE GUAB1(IMP DEHYDROGENASE) (IMPDH) (IMPD) 0.0045 0.0316 0.1806
Loa Loa (eye worm) hypothetical protein 0.0025 0.0064 0.0116
Echinococcus granulosus leukotriene A 4 hydrolase 0.0463 0.5493 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0048 0.0355 0.0646
Loa Loa (eye worm) pyruvate kinase 0.0034 0.0181 0.0329
Plasmodium vivax pyruvate kinase, putative 0.0034 0.0181 0.2095
Mycobacterium ulcerans ion transport protein 0.008 0.0753 0.7941
Loa Loa (eye worm) hypothetical protein 0.0034 0.0181 0.0329
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0025 0.0064 0.0742
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0095 0.0932 0.1697
Leishmania major inosine-5-monophosphate dehydrogenase 0.0095 0.0932 1
Brugia malayi hypothetical protein 0.0213 0.2395 1
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0095 0.0932 1
Schistosoma mansoni lipoxygenase 0.0116 0.1199 0.2182
Echinococcus multilocularis aminopeptidase N 0.0025 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0088 0.0853 0.1553
Brugia malayi Peptidase family M1 containing protein 0.0025 0.0064 0.0267
Loa Loa (eye worm) hypothetical protein 0.0025 0.0064 0.0116
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0025 0.0064 0.0116
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0025 0.0064 0.0116
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0095 0.0932 1
Echinococcus multilocularis pyruvate kinase 0.0034 0.0181 0.0181
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0389 0.1624
Onchocerca volvulus Pyruvate kinase homolog 0.0034 0.0181 0.2117
Onchocerca volvulus 0.0065 0.0564 0.6612
Entamoeba histolytica aminopeptidase, putative 0.0025 0.0064 1
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0025 0.0064 0.0742
Loa Loa (eye worm) pyruvate kinase-PB 0.0024 0.0053 0.0097
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0025 0.0064 0.0116
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0389 0.1624
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0039 0.0247 0.103
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0389 0.0708
Loa Loa (eye worm) aminopeptidase N 0.0025 0.0064 0.0116
Brugia malayi TATA binding protein associated factor 0.0025 0.0064 0.0267
Loa Loa (eye worm) peptidase family M1 containing protein 0.0025 0.0064 0.0116
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0095 0.0932 0.5
Trichomonas vaginalis pyruvate kinase, putative 0.0034 0.0181 1
Brugia malayi GMP reductase 0.0039 0.0247 0.103
Echinococcus multilocularis pyruvate kinase 0.0034 0.0181 0.0181
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0095 0.0932 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0025 0.0064 0.0064
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0025 0.0064 0.0064
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0025 0.0064 0.0064
Loa Loa (eye worm) TATA binding protein associated factor 0.0025 0.0064 0.0116
Onchocerca volvulus 0.0025 0.0064 0.075
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0083 0.0784 0.0784
Echinococcus granulosus pyruvate kinase 0.0034 0.0181 0.0329
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0089 0.0862 1
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0095 0.0932 1
Onchocerca volvulus 0.0025 0.0064 0.075
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0463 0.5493 0.5493
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0025 0.0064 0.0064
Toxoplasma gondii IMP dehydrogenas 0.0095 0.0932 1
Trypanosoma cruzi GMP reductase 0.0095 0.0932 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0064 0.0116
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0089 0.0862 1
Onchocerca volvulus 0.0025 0.0064 0.075
Echinococcus multilocularis pyruvate kinase 0.0027 0.0092 0.0092
Brugia malayi hypothetical protein 0.0025 0.0064 0.0267
Brugia malayi Voltage-gated potassium channel, KCNQ (Kv7-like) alpha-subunit. C. elegans kqt-1 ortholog 0.011 0.1125 0.4698
Schistosoma mansoni pyruvate kinase 0.0034 0.0181 0.0329
Brugia malayi Peptidase family M1 containing protein 0.0025 0.0064 0.0267
Onchocerca volvulus 0.0088 0.0853 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0025 0.0064 0.0116
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB3 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.005 0.0375 0.2587
Trypanosoma cruzi pyruvate kinase 2, putative 0.0034 0.0181 0.1344
Loa Loa (eye worm) pyruvate kinase 0.0034 0.0181 0.0329
Loa Loa (eye worm) voltage-gated potassium channel 0.0107 0.1083 0.1972
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0095 0.0932 0.1697
Echinococcus multilocularis geminin 0.0173 0.1899 0.1899
Loa Loa (eye worm) hypothetical protein 0.0081 0.0756 0.1377
Echinococcus granulosus jun protein 0.0083 0.0784 0.1428
Giardia lamblia Pyruvate kinase 0.0034 0.0181 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0053 0.0097
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0463 0.5493 1
Schistosoma mansoni hypothetical protein 0.0067 0.0592 0.1078
Schistosoma mansoni voltage-gated potassium channel KCNQ 0.011 0.1125 0.2049
Echinococcus granulosus aminopeptidase N 0.0025 0.0064 0.0116
Echinococcus granulosus pyruvate kinase 0.0034 0.0181 0.0329
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.0095 0.0932 0.3891
Plasmodium falciparum pyruvate kinase 0.0034 0.0181 0.2095
Brugia malayi Peptidase family M1 containing protein 0.0025 0.0064 0.0267
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0039 0.0247 0.103
Schistosoma mansoni hypothetical protein 0.0173 0.1899 0.3458
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0045 0.0316 0.2907
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0089 0.0862 0.9198
Brugia malayi hypothetical protein 0.0065 0.0564 0.2355
Leishmania major guanosine monophosphate reductase 0.0095 0.0932 1
Trypanosoma brucei GMP reductase 0.0095 0.0932 1
Brugia malayi Cation transporter family protein 0.0088 0.0853 0.3562
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0025 0.0064 0.0742
Brugia malayi bZIP transcription factor family protein 0.0083 0.0784 0.3274
Echinococcus multilocularis jun protein 0.0083 0.0784 0.0784
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0025 0.0064 0.0116
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0095 0.0932 1
Leishmania major pyruvate kinase 0.0034 0.0181 0.1344
Schistosoma mansoni hypothetical protein 0.0173 0.1899 0.3458
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0025 0.0064 0.0116
Loa Loa (eye worm) hypothetical protein 0.0088 0.0853 0.1553
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.005 0.0375 0.2587
Brugia malayi Pyruvate kinase, M2 isozyme 0.0034 0.0181 0.0754
Brugia malayi Cytochrome P450 family protein 0.0048 0.0355 0.1481
Onchocerca volvulus 0.0088 0.0853 1
Toxoplasma gondii pyruvate kinase PyK1 0.0034 0.0181 0.1344
Trypanosoma cruzi pyruvate kinase 2, putative 0.0034 0.0181 0.1344
Loa Loa (eye worm) hypothetical protein 0.0035 0.019 0.0345
Mycobacterium ulcerans pyruvate kinase 0.0034 0.0181 0.1344
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0116 0.1199 0.1199
Onchocerca volvulus 0.0088 0.0853 1
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0463 0.5493 1
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0095 0.0932 1
Trichomonas vaginalis pyruvate kinase, putative 0.0034 0.0181 1
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.019 0.0792
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0025 0.0064 0.0116
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0025 0.0064 0.0116
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0088 0.0853 0.1553
Schistosoma mansoni jun-related protein 0.0067 0.0592 0.1078
Loa Loa (eye worm) hypothetical protein 0.0082 0.0778 0.1416
Onchocerca volvulus Pyruvate kinase homolog 0.0034 0.0181 0.2117
Chlamydia trachomatis pyruvate kinase 0.0034 0.0181 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.019 0.0345
Trypanosoma brucei pyruvate kinase 1, putative 0.0034 0.0181 0.1344
Brugia malayi hypothetical protein 0.0025 0.0064 0.0267
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0025 0.0064 0.0064
Trypanosoma brucei pyruvate kinase 1 0.0034 0.0181 0.1344
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0025 0.0064 0.0116
Loa Loa (eye worm) pyruvate kinase 0.0034 0.0181 0.0329
Loa Loa (eye worm) hypothetical protein 0.0051 0.0389 0.0708
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0025 0.0064 0.0064

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 17 uM Inhibition of inosine monophosphate dehydrogenase in Escherichia coli ChEMBL. 6120232

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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