Detailed information for compound 161022

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 517.264 | Formula: C19H22BrN2O8P
  • H donors: 2 H acceptors: 4 LogP: 0.87 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: Br/C=C/C1CN(C(=O)NC1=O)C1OC(C(C1)O)COP1(=O)OCc2c(O1)c(C)ccc2
  • InChi: 1S/C19H22BrN2O8P/c1-11-3-2-4-13-9-27-31(26,30-17(11)13)28-10-15-14(23)7-16(29-15)22-8-12(5-6-20)18(24)21-19(22)25/h2-6,12,14-16,23H,7-10H2,1H3,(H,21,24,25)/b6-5+
  • InChiKey: UDWOLYHOUMANKY-AATRIKPKSA-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
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0359 0.0277 0.0277
Echinococcus multilocularis tyrosine protein kinase otk 0.0359 0.0277 0.0286
Echinococcus granulosus peroxidasin 0.0359 0.0277 0.0286
Leishmania major inosine-5-monophosphate dehydrogenase 0.2256 0.3906 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0359 0.0277 0.0196
Brugia malayi Immunoglobulin I-set domain containing protein 0.0359 0.0277 0.0196
Echinococcus granulosus hemicentin 1 0.0359 0.0277 0.0286
Echinococcus multilocularis lachesin 0.0359 0.0277 0.0286
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.2256 0.3906 1
Brugia malayi Peroxidasin 0.0359 0.0277 0.0196
Echinococcus multilocularis roundabout 2 0.0359 0.0277 0.0286
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.2122 0.365 0.5
Echinococcus multilocularis roundabout 2 0.0359 0.0277 0.0286
Echinococcus multilocularis fibroblast growth factor receptor 4 0.5284 0.9699 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0359 0.0277 0.0286
Loa Loa (eye worm) hypothetical protein 0.0359 0.0277 0.0277
Loa Loa (eye worm) hypothetical protein 0.0359 0.0277 0.0277
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.1184 0.1857 0.0954
Echinococcus multilocularis roundabout 2 0.0359 0.0277 0.0286
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0257 0.0083 0.0083
Loa Loa (eye worm) hypothetical protein 0.0359 0.0277 0.0277
Loa Loa (eye worm) TK protein kinase 0.5441 1 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0359 0.0277 0.0277
Loa Loa (eye worm) hypothetical protein 0.0359 0.0277 0.0277
Trypanosoma cruzi GMP reductase 0.2256 0.3906 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.2256 0.3906 0.5
Schistosoma mansoni tyrosine kinase 0.5284 0.9699 1
Toxoplasma gondii IMP dehydrogenas 0.2256 0.3906 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0359 0.0277 0.0196
Brugia malayi GMP reductase 0.0937 0.1385 0.1312
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.2256 0.3906 0.4028
Echinococcus multilocularis neurotracting:lsamp:neurotrimin:obcam 0.0359 0.0277 0.0286
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.2122 0.365 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0359 0.0277 0.0196
Echinococcus granulosus roundabout 2 0.0359 0.0277 0.0286
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.2256 0.3906 0.4028
Leishmania major guanosine monophosphate reductase 0.2256 0.3906 0.5
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.5284 0.9699 1
Trypanosoma brucei GMP reductase 0.2256 0.3906 0.5
Echinococcus granulosus fibroblast growth factor receptor 4 0.5284 0.9699 1
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.5284 0.9699 1
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.2256 0.3906 0.3855
Trypanosoma cruzi GMP reductase 0.2256 0.3906 0.5
Echinococcus granulosus neuroglian 0.0359 0.0277 0.0286
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.2256 0.3906 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.2256 0.3906 0.5
Loa Loa (eye worm) hypothetical protein 0.0359 0.0277 0.0277
Echinococcus multilocularis hemicentin 1 0.0359 0.0277 0.0286
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.2256 0.3906 0.5
Echinococcus multilocularis hemicentin 1 0.0359 0.0277 0.0286
Loa Loa (eye worm) hypothetical protein 0.0359 0.0277 0.0277
Brugia malayi Immunoglobulin I-set domain containing protein 0.0359 0.0277 0.0196
Loa Loa (eye worm) hypothetical protein 0.0359 0.0277 0.0277
Echinococcus multilocularis neuroglian 0.0359 0.0277 0.0286
Brugia malayi Immunoglobulin I-set domain containing protein 0.0359 0.0277 0.0196
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0359 0.0277 0.0286
Echinococcus granulosus contactin 0.0359 0.0277 0.0286
Schistosoma mansoni tyrosine kinase 0.0415 0.0385 0.0114
Echinococcus multilocularis peroxidasin 0.0359 0.0277 0.0286
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.2256 0.3906 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0359 0.0277 0.0196
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0937 0.1385 0.1312
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.2256 0.3906 0.5
Brugia malayi Prion-like- 0.0359 0.0277 0.0196
Loa Loa (eye worm) GMP reductase 0.0937 0.1385 0.1385
Echinococcus granulosus lachesin 0.0359 0.0277 0.0286
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0937 0.1385 0.1312
Loa Loa (eye worm) IMP dehydrogenase 1 0.2256 0.3906 0.3906
Echinococcus granulosus tyrosine protein kinase otk 0.0359 0.0277 0.0286
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.2256 0.3906 0.5
Loa Loa (eye worm) hypothetical protein 0.0359 0.0277 0.0277
Onchocerca volvulus Basement membrane proteoglycan homolog 0.0359 0.0277 0.2004
Onchocerca volvulus Putative GMP reductase 0.0937 0.1385 1
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.2122 0.365 0.8869
Echinococcus granulosus roundabout 2 0.0359 0.0277 0.0286
Loa Loa (eye worm) hypothetical protein 0.0359 0.0277 0.0277
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.2256 0.3906 0.3852
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0359 0.0277 0.0286
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0359 0.0277 0.0286
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0359 0.0277 0.0277
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0359 0.0277 0.0277
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0359 0.0277 0.0286
Echinococcus granulosus roundabout 2 0.0359 0.0277 0.0286
Loa Loa (eye worm) hypothetical protein 0.0359 0.0277 0.0277
Brugia malayi Immunoglobulin I-set domain containing protein 0.0359 0.0277 0.0196
Brugia malayi Immunoglobulin I-set domain containing protein 0.0359 0.0277 0.0196

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 4.1 uM Anti-EBV activity of the compound blocking EBV-DNA synthesis ChEMBL. 15139762
IC50 (binding) > 50 uM Inhibitory activity towards Electrophorus electricus acetylcholinesterase ChEMBL. 15139762
IC50 (binding) > 50 uM Inhibitory activity towards human butrylcholinesterase ChEMBL. 15139762

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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