Detailed information for compound 1631729

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 494.561 | Formula: C29H22N2O4S
  • H donors: 1 H acceptors: 3 LogP: 6.46 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)/N=C/1\S/C(=C\c2ccc3c(c2)cccc3)/C(=O)N1Cc1ccc(cc1)C(=O)O
  • InChi: 1S/C29H22N2O4S/c1-35-25-14-12-24(13-15-25)30-29-31(18-19-6-10-22(11-7-19)28(33)34)27(32)26(36-29)17-20-8-9-21-4-2-3-5-23(21)16-20/h2-17H,18H2,1H3,(H,33,34)/b26-17-,30-29-
  • InChiKey: WLTNOSAYEPRSSW-QNQJOHRQSA-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 acid phosphatase 1, soluble Starlite/ChEMBL References
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
Candida albicans 3' exon of potential Low molecular weight phosphoTyrosine Phosphatase gene Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) Get druggable targets OG5_127571 All targets in OG5_127571
Brugia malayi Protein-tyrosine phosphatase containing protein Get druggable targets OG5_133865 All targets in OG5_133865
Loa Loa (eye worm) phosphotyrosine protein phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Onchocerca volvulus Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Echinococcus granulosus tyrosine protein phosphatase non receptor type 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
Entamoeba histolytica protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Schistosoma japonicum expressed protein Get druggable targets OG5_133865 All targets in OG5_133865
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Schistosoma japonicum ko:K05696 protein tyrosine phosphatase, non-receptor type 1, putative Get druggable targets OG5_133865 All targets in OG5_133865
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA Get druggable targets OG5_127571 All targets in OG5_127571
Loa Loa (eye worm) protein-tyrosine phosphatase Get druggable targets OG5_133865 All targets in OG5_133865
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Entamoeba histolytica protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Echinococcus multilocularis tyrosine protein phosphatase non receptor type Get druggable targets OG5_133865 All targets in OG5_133865
Candida albicans C terminus of potential Low molecular weight phosphoTyrosine Phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable acyl-[acyl-carrier protein] desaturase DesA1 (acyl-[ACP] desaturase) (stearoyl-ACP desaturase) (protein Des) acid phosphatase 1, soluble 112 aa 107 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica PH domain containing protein kinase, putative 0.0076 0.1035 0.2107
Entamoeba histolytica protein kinase, putative 0.011 0.1929 0.3928
Entamoeba histolytica protein kinase 2, putative 0.0069 0.0859 0.1749
Brugia malayi Protein kinase domain containing protein 0.011 0.1929 0.1929
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.007 0.0881 0.1795
Entamoeba histolytica protein kinase, putative 0.011 0.1929 0.3928
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.4911 1
Echinococcus multilocularis nervana 2 0.0068 0.0839 0.0839
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0156 0.3115 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.4911 1
Trichomonas vaginalis AGC family protein kinase 0.011 0.1929 0.3928
Toxoplasma gondii AGC kinase 0.0103 0.1754 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.4911 1
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0069 0.0859 0.5
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0069 0.0859 0.0859
Trichomonas vaginalis AGC family protein kinase 0.011 0.1929 0.3928
Onchocerca volvulus 0.0226 0.4911 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.4911 1
Brugia malayi p70 ribosomal S6 kinase beta 0.0103 0.1754 0.1754
Entamoeba histolytica protein kinase, putative 0.0103 0.1754 0.3571
Echinococcus multilocularis Glutaredoxin protein 5 0.0068 0.0839 0.0839
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0069 0.0859 0.0859
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0068 0.0839 0.0839
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0226 0.4911 1
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0423 1 1
Trichomonas vaginalis AGC family protein kinase 0.0042 0.0176 0.0357
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0423 1 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0226 0.4911 1
Echinococcus granulosus nervana 2 0.0068 0.0839 0.0839
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.4911 1
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0226 0.4911 0.4911
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0069 0.0859 0.5
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0226 0.4911 1
Trypanosoma brucei rac serine-threonine kinase, putative 0.011 0.1929 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0076 0.1035 0.2107
Echinococcus multilocularis nervana 2 0.0068 0.0839 0.0839
Echinococcus granulosus Glutaredoxin protein 5 0.0068 0.0839 0.0839
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0226 0.4911 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.4911 1
Schistosoma mansoni serine/threonine-protein kinase 0.0076 0.1035 0.1035
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.0881 0.1269
Trypanosoma cruzi Protein kinase B 0.0076 0.1035 1
Trichomonas vaginalis AGC family protein kinase 0.011 0.1929 0.3928
Leishmania major hypothetical protein, conserved 0.007 0.0881 0.5
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0226 0.4911 0.4911
Trichomonas vaginalis AGC family protein kinase 0.011 0.1929 0.3928
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.0881 0.1269
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0423 1 1
Echinococcus granulosus serine/threonine protein kinase 0.0076 0.1035 0.1035
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0103 0.1754 0.1754
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0068 0.0839 0.0839
Echinococcus granulosus nervana 2 0.0068 0.0839 0.0839
Trichomonas vaginalis AGC family protein kinase 0.011 0.1929 0.3928
Trichomonas vaginalis AGC family protein kinase 0.011 0.1929 0.3928
Echinococcus multilocularis rac serine:threonine kinase 0.0076 0.1035 0.1035
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.007 0.0881 0.1795
Loa Loa (eye worm) AGC/AKT protein kinase 0.011 0.1929 0.1929
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0076 0.1035 1
Echinococcus granulosus serine threonine protein kinase nrc 0.0069 0.0859 0.0859
Trichomonas vaginalis AGC family protein kinase 0.011 0.1929 0.3928
Schistosoma mansoni serine/threonine-protein kinase 0.0076 0.1035 0.1035
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0423 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9 uM Competitive inhibition of GST-tagged human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot ChEMBL. 22381357
IC50 (binding) = 11.6 uM Competitive inhibition of GST-tagged human recombinant LMW-PTP IF1 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot ChEMBL. 22381357
IC50 (binding) = 11.7 uM Competitive inhibition of GST-tagged human recombinant LMW-PTP IF2 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot ChEMBL. 22381357
IC50 (binding) = 27 uM Competitive inhibition of human recombinant TCPTP using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot ChEMBL. 22381357

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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