Detailed information for compound 1089106

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 800.514 | Formula: C32H36O16P4
  • H donors: 12 H acceptors: 16 LogP: -1.85 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 4
  • SMILES: Oc1c2Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc1cc(c2)CP(=O)(O)O)cc(c4)CP(=O)(O)O)O)c3O)CP(=O)(O)O)CP(=O)(O)O
  • InChi: 1S/C32H36O16P4/c33-29-21-1-17(13-49(37,38)39)2-22(29)10-24-5-19(15-51(43,44)45)6-27(31(24)35)12-28-8-20(16-52(46,47)48)7-26(32(28)36)11-25-4-18(14-50(40,41)42)3-23(9-21)30(25)34/h1-8,33-36H,9-16H2,(H2,37,38,39)(H2,40,41,42)(H2,43,44,45)(H2,46,47,48)
  • InChiKey: HXGDFDVLRPRMJW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protein tyrosine phosphatase, receptor type, B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans phosphotyrosine-specific protein phosphatase Get druggable targets OG5_132503 All targets in OG5_132503
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132503 All targets in OG5_132503
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132503 All targets in OG5_132503
Onchocerca volvulus Get druggable targets OG5_132503 All targets in OG5_132503
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132503 All targets in OG5_132503
Brugia malayi Protein-tyrosine phosphatase Get druggable targets OG5_132503 All targets in OG5_132503
Schistosoma japonicum ko:K05694 protein tyrosine phosphatase, receptor type, B, putative Get druggable targets OG5_132503 All targets in OG5_132503
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132503 All targets in OG5_132503
Candida albicans phosphotyrosine-specific protein phosphatase Get druggable targets OG5_132503 All targets in OG5_132503
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
Echinococcus multilocularis 0.0075 0.26 0.26
Mycobacterium tuberculosis Probable reductase 0.0106 0.4001 0.8837
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0106 0.0784
Loa Loa (eye worm) hypothetical protein 0.009 0.3295 0.3223
Schistosoma mansoni hypothetical protein 0.0034 0.0774 0.0774
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0106 1
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.1351 0.1259
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.1464 0.1464
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0106 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0106 0.0784
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0106 1
Echinococcus multilocularis epidermal growth factor receptor 0.0241 1 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0106 0.0234
Loa Loa (eye worm) hypothetical protein 0.0034 0.0774 0.0675
Loa Loa (eye worm) hypothetical protein 0.0097 0.3613 0.3544
Schistosoma mansoni tyrosine kinase 0.0241 1 1
Trypanosoma brucei trypanothione reductase 0.0046 0.1351 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0129 0.5041 0.5041
Loa Loa (eye worm) TK/EGFR protein kinase 0.0241 1 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0106 0.0106
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.1351 0.1351
Schistosoma mansoni ap endonuclease 0.0018 0.0106 0.0106
Mycobacterium tuberculosis Probable oxidoreductase 0.0118 0.4527 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.1464 0.1372
Echinococcus granulosus insulin receptor 0.0077 0.2708 0.2708
Loa Loa (eye worm) glutathione reductase 0.0046 0.1351 0.1259
Loa Loa (eye worm) hypothetical protein 0.0049 0.1464 0.1372
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0106 0.0784
Toxoplasma gondii exonuclease III APE 0.0018 0.0106 0.0784
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.1464 0.1464
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0106 0.4001 0.8837
Mycobacterium tuberculosis Probable dehydrogenase 0.0106 0.4001 0.8837
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.1351 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0118 0.4527 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0106 0.0106
Loa Loa (eye worm) TK/INSR protein kinase 0.0077 0.2708 0.263
Schistosoma mansoni tyrosine kinase 0.0128 0.4981 0.4981
Schistosoma mansoni ap endonuclease 0.0018 0.0106 0.0106
Plasmodium falciparum thioredoxin reductase 0.0046 0.1351 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0118 0.4527 1
Echinococcus multilocularis epidermal growth factor receptor 0.0129 0.5041 0.5041
Brugia malayi Protein kinase domain containing protein 0.0077 0.2708 0.2708
Schistosoma mansoni tyrosine kinase 0.0129 0.5041 0.5041
Onchocerca volvulus 0.0096 0.3552 0.5
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0 0.5
Schistosoma mansoni tyrosine kinase 0.0128 0.4981 0.4981
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0106 1
Leishmania major trypanothione reductase 0.0046 0.1351 1
Schistosoma mansoni tyrosine kinase 0.0128 0.4981 0.4981
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0774 0.0774
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0106 0.4001 0.8837
Schistosoma mansoni tyrosine kinase 0.0077 0.2708 0.2708
Plasmodium vivax glutathione reductase, putative 0.0046 0.1351 1
Echinococcus granulosus epidermal growth factor receptor 0.0129 0.5041 0.5041
Loa Loa (eye worm) hypothetical protein 0.009 0.3295 0.3223
Schistosoma mansoni tyrosine kinase 0.0077 0.2708 0.2708
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0118 0.4527 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0106 0.0784
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0106 0.0106
Plasmodium falciparum glutathione reductase 0.0046 0.1351 1
Schistosoma mansoni tyrosine kinase 0.0129 0.5041 0.5041
Brugia malayi Thioredoxin reductase 0.0046 0.1351 0.1351
Echinococcus multilocularis insulin receptor 0.0077 0.2708 0.2708
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0106 0.4001 0.8837
Brugia malayi glutathione reductase 0.0046 0.1351 0.1351
Toxoplasma gondii thioredoxin reductase 0.0046 0.1351 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.1351 0.2985
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0106 0.0784
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.1351 1
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0106 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0106 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0241 1 1
Brugia malayi Protein-tyrosine phosphatase 0.0103 0.387 0.387
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0106 1
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0083 0.2965 0.2965
Loa Loa (eye worm) hypothetical protein 0.009 0.3295 0.3223
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0106 0.4001 0.8837
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.1351 0.1351
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0083 0.2965 0.2965
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0106 0.0784

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.8 uM Inhibition of human recombinant PTPbeta ChEMBL. 20015646

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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