Detailed information for compound 1820677

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 564.651 | Formula: C33H28N2O5S
  • H donors: 1 H acceptors: 3 LogP: 7.13 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(ccc1OCCc1ccccc1)/C=C/1\S/C(=N\c2ccccc2)/N(C1=O)Cc1ccc(cc1)C(=O)O
  • InChi: 1S/C33H28N2O5S/c1-39-29-20-25(14-17-28(29)40-19-18-23-8-4-2-5-9-23)21-30-31(36)35(22-24-12-15-26(16-13-24)32(37)38)33(41-30)34-27-10-6-3-7-11-27/h2-17,20-21H,18-19,22H2,1H3,(H,37,38)/b30-21-,34-33-
  • InChiKey: ODTNQVHMMAUENS-LHXREJDYSA-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, non-receptor type 2 Starlite/ChEMBL References
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
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) Get druggable targets OG5_127571 All targets in OG5_127571
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein Get druggable targets OG5_127571 All targets in OG5_127571
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
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
Loa Loa (eye worm) phosphotyrosine protein phosphatase 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
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
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
Loa Loa (eye worm) protein-tyrosine phosphatase 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
Schistosoma japonicum ko:K05696 protein tyrosine phosphatase, non-receptor type 1, putative Get druggable targets OG5_133865 All targets in OG5_133865
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 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
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
Candida albicans C terminus of potential Low molecular weight phosphoTyrosine Phosphatase 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni protein tyrosine phosphatase protein tyrosine phosphatase, non-receptor type 2 410 aa 335 aa 25.7 %
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
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.2507 0.5
Onchocerca volvulus 0.0226 0.2507 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.2507 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0226 0.2507 0.5
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0156 0 0.5
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0434 1 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.2507 0.5
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0434 1 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.2507 0.5
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0226 0.2507 0.5
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0434 1 0.5
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0434 1 0.5
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0226 0.2507 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.2507 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0226 0.2507 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.2507 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 80 % Reversible inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate assessed as residual activity at 25 times IC50 after 1 hr measured after 400 fold dilution ChEMBL. 24287560
Activity (ADMET) >= 80 % Cytotoxicity against mouse C2C12 cells expressing PTP1B, TC-PTP, LMW-PTP and insulin receptor assessed as cell viability after 2 hrs by MTT assay ChEMBL. 24287560
IC50 (binding) = 2.8 uM Inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate ChEMBL. 24287560
IC50 (binding) = 3.4 uM Inhibition of TC-PTP (unknown origin) expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate ChEMBL. 24287560
IC50 (binding) = 10.7 uM Inhibition of human recombinant LMW-PTP IF1 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate ChEMBL. 24287560
IC50 (binding) = 19.7 uM Inhibition of human recombinant LMW-PTP IF2 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate ChEMBL. 24287560
Inhibition (binding) Inhibition of PTP1B in mouse C2C12 cells assessed as increase of insulin receptor beta phosphorylation at 25 uM after 90 mins ChEMBL. 24287560
Ki (binding) = 1.5 uM Mixed type inhibition of human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Double reciprocal plot analysis ChEMBL. 24287560

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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