Detailed information for compound 368615

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 584.623 | Formula: C22H28N6O9S2
  • H donors: 3 H acceptors: 10 LogP: -1.3 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)C(C(=O)OC)(Cc1ccc(cc1)NS(=O)(=O)O)CCCS(=O)(=O)c1nnnn1c1ccccc1.N
  • InChi: 1S/C22H25N5O9S2.H3N/c1-35-19(28)22(20(29)36-2,15-16-9-11-17(12-10-16)24-38(32,33)34)13-6-14-37(30,31)21-23-25-26-27(21)18-7-4-3-5-8-18;/h3-5,7-12,24H,6,13-15H2,1-2H3,(H,32,33,34);1H3
  • InChiKey: XARCMQITNGZSNH-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
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
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
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
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
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 granulosus GPCR family 2 0.0016 0.0124 0.0128
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0014 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.2729 0.2729
Loa Loa (eye worm) hypothetical protein 0.009 0.578 0.578
Echinococcus granulosus histone acetyltransferase KAT2B 0.0142 0.9689 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0014 0 0.5
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0146 1 1
Entamoeba histolytica acetyltransferase, GNAT family 0.0039 0.1905 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0014 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0014 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0014 0 0.5
Loa Loa (eye worm) acetyltransferase 0.0146 1 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0014 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0014 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0014 0 0.5
Echinococcus multilocularis GPCR, family 2 0.0016 0.0124 0.0124
Brugia malayi Cytochrome P450 family protein 0.0023 0.067 0.067
Loa Loa (eye worm) hypothetical protein 0.0034 0.1523 0.1523
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0014 0 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.067 1
Mycobacterium leprae putative cytochrome p450 0.0014 0 0.5
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0043 0.2177 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.6324 0.6324
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0014 0 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.2729 0.2729
Brugia malayi Protein-tyrosine phosphatase 0.0103 0.6765 0.6765
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0023 0.067 1
Loa Loa (eye worm) hypothetical protein 0.009 0.578 0.578
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0014 0 0.5
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0043 0.2177 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0014 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.2729 0.2729
Loa Loa (eye worm) CYP4Cod1 0.0023 0.067 0.067
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0124 0.0124
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0043 0.2177 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0014 0 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0124 0.0124
Loa Loa (eye worm) hypothetical protein 0.0016 0.0124 0.0124
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0124 0.0124
Trypanosoma brucei cytochrome P450, putative 0.0023 0.067 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0124 0.0128
Loa Loa (eye worm) hypothetical protein 0.009 0.578 0.578
Schistosoma mansoni hypothetical protein 0.0034 0.1523 0.1523
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.067 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0043 0.2177 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0014 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0014 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0053 0.2918 0.2918
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0124 0.0128
Loa Loa (eye worm) cytochrome P450 family protein 0.0053 0.2918 0.2918
Giardia lamblia Histone acetyltransferase GCN5 0.0039 0.1905 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.067 0.067
Schistosoma mansoni hypothetical protein 0.0016 0.0124 0.0124
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0043 0.2177 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.067 0.067
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.1523 0.1523
Plasmodium falciparum histone acetyltransferase GCN5 0.0039 0.1905 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0014 0 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.0124 0.0124
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0014 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0014 0 0.5
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0146 1 1
Leishmania major cytochrome p450-like protein 0.0023 0.067 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0043 0.2177 0.2246
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0124 0.0124
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0124 0.0124
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0014 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0014 0 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.0124 0.0124
Schistosoma mansoni hypothetical protein 0.0016 0.0124 0.0124
Onchocerca volvulus 0.0096 0.622 0.5
Brugia malayi Cytochrome P450 family protein 0.0023 0.067 0.067
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.2729 0.2729
Mycobacterium leprae Conserved hypothetical protein 0.0014 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.08 uM Inhibition of HPTPbeta ChEMBL. 16759857
IC50 (binding) = 0.08 uM Inhibition of HPTPbeta ChEMBL. 16759857

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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