Detailed information for compound 1141114

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 621.382 | Formula: C21H19Br2NO5S3
  • H donors: 2 H acceptors: 5 LogP: 4.12 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Brc1cc(CSCc2ccc(cc2)c2ccc(c(c2)S(=O)(=O)N)Br)ccc1CS(=O)(=O)O
  • InChi: 1S/C21H19Br2NO5S3/c22-19-8-7-17(10-21(19)32(24,28)29)16-4-1-14(2-5-16)11-30-12-15-3-6-18(20(23)9-15)13-31(25,26)27/h1-10H,11-13H2,(H2,24,28,29)(H,25,26,27)
  • InChiKey: UHICBCDEJAVVFZ-UHFFFAOYSA-N  

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, non-receptor type 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tyrosine protein phosphatase non receptor type Get druggable targets OG5_133865 All targets in OG5_133865
Schistosoma japonicum ko:K05696 protein tyrosine phosphatase, non-receptor type 1, putative Get druggable targets OG5_133865 All targets in OG5_133865
Loa Loa (eye worm) protein-tyrosine phosphatase Get druggable targets OG5_133865 All targets in OG5_133865
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 Get druggable targets OG5_133865 All targets in OG5_133865
Schistosoma japonicum expressed protein Get druggable targets OG5_133865 All targets in OG5_133865
Echinococcus granulosus tyrosine protein phosphatase non receptor type Get druggable targets OG5_133865 All targets in OG5_133865
Brugia malayi Protein-tyrosine phosphatase containing protein Get druggable targets OG5_133865 All targets in OG5_133865

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 sodium/chloride dependent transporter 0.0157 0.3555 0.3555
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0012 0.0036 1
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0031 0.0482 0.0482
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0031 0.0482 0.0482
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0012 0.0036 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0031 0.0482 0.0482
Onchocerca volvulus 0.0031 0.0482 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0012 0.0036 0.0036
Leishmania major oxidoreductase-like protein 0.0012 0.0036 1
Echinococcus multilocularis serotonin transporter 0.0031 0.0482 0.0482
Loa Loa (eye worm) hypothetical protein 0.0031 0.0482 0.0482
Toxoplasma gondii hypothetical protein 0.0031 0.0482 0.1092
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0031 0.0482 0.0482
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0157 0.3555 0.3555
Plasmodium vivax amine transporter, putative 0.0031 0.0482 0.1092
Onchocerca volvulus 0.0012 0.0036 0.0755
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0423 1 1
Echinococcus granulosus serotonin transporter 0.0031 0.0482 0.0482
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0031 0.0482 0.0482
Loa Loa (eye worm) hypothetical protein 0.0031 0.0482 0.0482
Loa Loa (eye worm) hypothetical protein 0.0012 0.0036 0.0036
Giardia lamblia Protein tyrosine phosphatase 0.0011 0 0.5
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0012 0.0036 1
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0031 0.0482 0.0482
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0031 0.0482 0.0482
Loa Loa (eye worm) hypothetical protein 0.0031 0.0482 0.0482
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0012 0.0036 0.0036
Onchocerca volvulus 0.0012 0.0036 0.0755
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0012 0.0036 0.0036
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0012 0.0036 1
Onchocerca volvulus 0.0031 0.0482 1
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0031 0.0482 0.0482
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0423 1 1
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0181 0.4118 1
Onchocerca volvulus 0.0031 0.0482 1
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0031 0.0482 0.0482
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0181 0.4118 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0012 0.0036 0.0036
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0031 0.0482 0.0482
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0031 0.0482 0.0482
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0031 0.0482 0.0482
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0031 0.0482 0.0482
Trypanosoma brucei oxidoreductase-like protein 0.0012 0.0036 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0482 0.0482
Plasmodium falciparum enoyl-acyl carrier reductase 0.0181 0.4118 1
Loa Loa (eye worm) serotonin transporter b 0.0031 0.0482 0.0482
Loa Loa (eye worm) norepinephrine transporter 0.0031 0.0482 0.0482
Onchocerca volvulus 0.0031 0.0482 1
Trichomonas vaginalis hypothetical protein 0.0181 0.4118 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0157 0.3555 0.3555
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0031 0.0482 0.0482
Loa Loa (eye worm) hypothetical protein 0.0031 0.0482 0.0482
Trypanosoma brucei pteridine reductase 1 0.0012 0.0036 1
Brugia malayi hypothetical protein 0.0031 0.0482 0.0482
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0012 0.0036 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0031 0.0482 0.1092
Schistosoma mansoni sodium/chloride dependent transporter 0.0031 0.0482 0.0482
Loa Loa (eye worm) hypothetical protein 0.0157 0.3555 0.3555
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0181 0.4118 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0031 0.0482 0.0482
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0012 0.0036 1
Echinococcus multilocularis sodium and chloride dependent glycine 0.0157 0.3555 0.3555
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0423 1 1
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0181 0.4118 1
Plasmodium falciparum amino acid transporter, putative 0.0031 0.0482 0.1092
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0031 0.0482 0.0482
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0031 0.0482 0.0482
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0031 0.0482 0.1092
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0031 0.0482 0.0482
Loa Loa (eye worm) retinol dehydrogenase 12 0.0012 0.0036 0.0036
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0031 0.0482 0.0482
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0031 0.0482 0.0482
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0181 0.4118 1
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0031 0.0482 0.1092
Plasmodium falciparum transporter, putative 0.0031 0.0482 0.1092
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0181 0.4118 1
Echinococcus granulosus sodium and chloride dependent glycine 0.0157 0.3555 0.3555
Treponema pallidum sodium- and chloride- dependent transporter 0.0031 0.0482 0.5
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0031 0.0482 0.1092
Echinococcus multilocularis sodium and chloride dependent glycine 0.0157 0.3555 0.3555
Plasmodium vivax hypothetical protein, conserved 0.0031 0.0482 0.1092
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0031 0.0482 0.0482
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0012 0.0036 0.0036
Leishmania major pteridine reductase 1 0.0012 0.0036 1
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0181 0.4118 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0482 0.0482
Schistosoma mansoni sodium-dependent amino acid transporter 0.0031 0.0482 0.0482
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0423 1 1
Toxoplasma gondii hypothetical protein 0.0031 0.0482 0.1092
Echinococcus granulosus sodium and chloride dependent glycine 0.0157 0.3555 0.3555
Loa Loa (eye worm) hypothetical protein 0.0157 0.3555 0.3555
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0012 0.0036 0.0036
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0031 0.0482 0.0482
Schistosoma mansoni dihydropteridine reductase 0.0012 0.0036 0.0036
Loa Loa (eye worm) hypothetical protein 0.0031 0.0482 0.0482
Loa Loa (eye worm) oxidoreductase 0.0012 0.0036 0.0036
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0012 0.0036 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0482 0.0482
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0012 0.0036 1
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0157 0.3555 0.3555

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 19 uM Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells ChEMBL. 18555687
Ki (binding) = 10.3 uM Inhibition of human PTP1B expressed in Escherichia coli BL21(DE3) cells ChEMBL. 18555687

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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