Detailed information for compound 949702

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 720.032 | Formula: C45H69NO6
  • H donors: 3 H acceptors: 4 LogP: 10.83 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(ccc1OC)CC(C(=O)O)NC(=O)CCCC[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC(CC1)(C)C)C
  • InChi: 1S/C45H69NO6/c1-40(2)22-24-45(19-11-10-12-38(48)46-32(39(49)50)26-29-13-15-33(51-8)34(27-29)52-9)25-23-43(6)30(31(45)28-40)14-16-36-42(5)20-18-37(47)41(3,4)35(42)17-21-44(36,43)7/h13-15,27,31-32,35-37,47H,10-12,16-26,28H2,1-9H3,(H,46,48)(H,49,50)/t31-,32?,35-,36+,37-,42-,43+,44+,45+/m0/s1
  • InChiKey: BJNQZVRHCYYFIZ-OJFBTTEYSA-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
Homo sapiens protein tyrosine phosphatase, non-receptor type 2 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 mansoni protein tyrosine phosphatase non-receptor type nt1 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 japonicum ko:K05696 protein tyrosine phosphatase, non-receptor type 1, putative 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
Schistosoma japonicum expressed protein 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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0021 0.0096 0.0096
Echinococcus multilocularis hypothetical protein 0.0021 0.0096 0.0096
Onchocerca volvulus 0.0021 0.0096 0.5
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0096 0.0096
Loa Loa (eye worm) hypothetical protein 0.0021 0.0096 0.0096
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0096 0.0096
Loa Loa (eye worm) hypothetical protein 0.0021 0.0096 0.0096
Giardia lamblia Protein tyrosine phosphatase 0.0021 0.0096 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0017 0 0.5
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.0021 0.0096 0.0096
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0021 0.0096 0.0096
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0021 0.0096 0.0096
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0096 0.0096
Onchocerca volvulus 0.0021 0.0096 0.5
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0021 0.0096 0.0096
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0096 0.0096
Leishmania major tyrosine specific protein phosphatase, putative 0.0021 0.0096 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0021 0.0096 0.0096
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0021 0.0096 0.0096
Echinococcus granulosus Receptor type tyrosine protein phosphatase O 0.0021 0.0096 0.0096
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0021 0.0096 0.0096
Loa Loa (eye worm) hypothetical protein 0.0021 0.0096 0.0096
Onchocerca volvulus 4.1 G protein, putative homolog 0.0021 0.0096 0.5
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0021 0.0096 0.0096
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0096 0.0096
Loa Loa (eye worm) hypothetical protein 0.0021 0.0096 0.0096
Schistosoma mansoni protein tyrosine phosphatase 0.0021 0.0096 0.0096
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0021 0.0096 0.0096
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0021 0.0096 0.0096
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0021 0.0096 0.0096
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0021 0.0096 0.0096
Loa Loa (eye worm) RNA binding protein 0.0196 0.4275 0.4275
Brugia malayi Protein-tyrosine phosphatase 1 0.0021 0.0096 0.0096
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0021 0.0096 0.0096
Schistosoma mansoni protein tyrosine phosphatase 0.0021 0.0096 0.0096
Loa Loa (eye worm) hypothetical protein 0.0021 0.0096 0.0096
Onchocerca volvulus 0.0021 0.0096 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0096 0.0096
Onchocerca volvulus 0.0021 0.0096 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0096 0.0096
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0021 0.0096 0.0096
Onchocerca volvulus 0.0021 0.0096 0.5
Onchocerca volvulus 0.0021 0.0096 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0021 0.0096 0.0096
Schistosoma mansoni tar DNA-binding protein 0.0196 0.4275 0.4275
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0434 1 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0096 0.0096
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0021 0.0096 0.0096
Schistosoma mansoni tar DNA-binding protein 0.0196 0.4275 0.4275
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0 0.5
Trypanosoma cruzi tyrosine specific protein phosphatase, putative 0.0021 0.0096 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0021 0.0096 0.0096
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0485 0.0485
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0096 0.0096
Onchocerca volvulus 0.0021 0.0096 0.5
Onchocerca volvulus 0.0021 0.0096 0.5
Echinococcus multilocularis tar DNA binding protein 0.0196 0.4275 0.4275
Schistosoma mansoni pcd6 interacting protein-related 0.0021 0.0096 0.0096
Onchocerca volvulus 0.0021 0.0096 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0096 0.0096
Loa Loa (eye worm) hypothetical protein 0.0021 0.0096 0.0096
Schistosoma mansoni hypothetical protein 0.0038 0.0485 0.0485
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0021 0.0096 0.0096
Entamoeba histolytica Pten 3-phosphoinositide phosphatase, putative 0.0021 0.0096 0.5
Loa Loa (eye worm) dual specificity protein phosphatase CDC14B 0.0021 0.0096 0.0096
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0096 0.0096
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0021 0.0096 0.0096
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0021 0.0096 0.0096
Trypanosoma cruzi tyrosine specific protein phosphatase, putative 0.0021 0.0096 1
Loa Loa (eye worm) TAR-binding protein 0.0196 0.4275 0.4275
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0021 0.0096 0.0096
Schistosoma mansoni receptor protein tyrosine phosphatase n (ia2) 0.0021 0.0096 0.0096
Schistosoma mansoni rgs-gaip interacting protein gipc 0.0021 0.0096 0.0096
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0096 0.0096
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0021 0.0096 0.0096
Brugia malayi Dual specificity protein phosphatase CDC14B 0.0021 0.0096 0.0096
Onchocerca volvulus 0.0021 0.0096 0.5
Onchocerca volvulus 0.0021 0.0096 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0021 0.0096 0.0096
Loa Loa (eye worm) hypothetical protein 0.0021 0.0096 0.0096
Brugia malayi TAR-binding protein 0.0196 0.4275 0.4275
Loa Loa (eye worm) hypothetical protein 0.0055 0.0904 0.0904
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0196 0.4275 0.4275
Loa Loa (eye worm) hypothetical protein 0.0021 0.0096 0.0096
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0021 0.0096 0.0096
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0021 0.0096 0.0096
Loa Loa (eye worm) hypothetical protein 0.0021 0.0096 0.0096
Brugia malayi hypothetical protein 0.0021 0.0096 0.0096
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0434 1 1
Loa Loa (eye worm) protein-tyrosine phosphatase 1 0.0021 0.0096 0.0096
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0096 0.0096
Leishmania major protein-tyrosine phosphatase 1-like protein 0.0021 0.0096 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0096 0.0096
Brugia malayi hypothetical protein 0.0021 0.0096 0.0096
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0021 0.0096 0.0096
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0021 0.0096 0.0096
Schistosoma mansoni protein-tyrosine phosphatase non-receptor type nt5 0.0021 0.0096 0.0096
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0021 0.0096 0.0096
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.0904 0.0904
Schistosoma mansoni protein-tyrosine phosphatase n9 0.0021 0.0096 0.0096
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0434 1 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0096 0.0096
Schistosoma mansoni receptor protein tyrosine phosphatase 0.0021 0.0096 0.0096
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0904 0.0904
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0096 0.0096
Loa Loa (eye worm) protein-tyrosine-phosphatase 0.0021 0.0096 0.0096
Echinococcus granulosus Receptor type tyrosine protein phosphatase O 0.0021 0.0096 0.0096
Loa Loa (eye worm) hypothetical protein 0.0021 0.0096 0.0096
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0021 0.0096 0.0096
Brugia malayi protein-tyrosine phosphatase Lar-like precursor, putative 0.0021 0.0096 0.0096
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0021 0.0096 0.0096
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0096 0.0096
Loa Loa (eye worm) hypothetical protein 0.0021 0.0096 0.0096
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0096 0.0096
Schistosoma mansoni receptor protein tyrosine phosphatase r (pcptp1) 0.0021 0.0096 0.0096
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0021 0.0096 0.0096
Loa Loa (eye worm) protein tyrosine phosphatase 0.0021 0.0096 0.0096
Onchocerca volvulus 0.0021 0.0096 0.5
Onchocerca volvulus 0.0021 0.0096 0.5
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0096 0.0096
Trypanosoma cruzi tyrosine specific protein phosphatase, putative 0.0021 0.0096 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0096 0.0096
Schistosoma mansoni non-receptor protein-tyrosine phosphatase 0.0021 0.0096 0.0096
Loa Loa (eye worm) hypothetical protein 0.0021 0.0096 0.0096
Echinococcus multilocularis 0.0021 0.0096 0.0096
Schistosoma mansoni receptor protein tyrosine phosphatase n (ia2) 0.0021 0.0096 0.0096
Onchocerca volvulus 0.0021 0.0096 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0021 0.0096 0.0096
Loa Loa (eye worm) hypothetical protein 0.0021 0.0096 0.0096
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0021 0.0096 0.5
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0096 0.0096
Schistosoma mansoni tar DNA-binding protein 0.0196 0.4275 0.4275
Loa Loa (eye worm) hypothetical protein 0.0021 0.0096 0.0096
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0021 0.0096 0.0096
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0021 0.0096 0.5
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0021 0.0096 0.0096
Echinococcus multilocularis receptor type tyrosine protein phosphatase H 0.0021 0.0096 0.0096
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0021 0.0096 0.0096
Onchocerca volvulus 0.0021 0.0096 0.5
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0434 1 1
Trichomonas vaginalis pten, drome, putative 0.0021 0.0096 0.5
Brugia malayi hypothetical protein 0.0021 0.0096 0.0096
Onchocerca volvulus 0.0021 0.0096 0.5
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0021 0.0096 0.0096
Echinococcus granulosus protein tyrosine phosphatase n9 0.0021 0.0096 0.0096
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0021 0.0096 0.0096
Echinococcus multilocularis protein tyrosine phosphatase n9 0.0021 0.0096 0.0096
Onchocerca volvulus 0.0021 0.0096 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0096 0.0096
Onchocerca volvulus 0.0021 0.0096 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0096 0.0096
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0904 0.0904
Echinococcus granulosus tar DNA binding protein 0.0196 0.4275 0.4275
Loa Loa (eye worm) hypothetical protein 0.0021 0.0096 0.0096
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0021 0.0096 0.0096
Loa Loa (eye worm) hypothetical protein 0.0021 0.0096 0.0096
Brugia malayi hypothetical protein 0.0021 0.0096 0.0096
Schistosoma mansoni tar DNA-binding protein 0.0196 0.4275 0.4275
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0017 0 0.5
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0021 0.0096 0.0096
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0096 0.0096
Brugia malayi Protein-tyrosine phosphatase 0.0021 0.0096 0.0096
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0096 0.0096
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0096 0.0096
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0021 0.0096 0.0096
Onchocerca volvulus 0.0021 0.0096 0.5
Onchocerca volvulus 0.0021 0.0096 0.5
Onchocerca volvulus 0.0021 0.0096 0.5
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0021 0.0096 0.0096
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0096 0.0096
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0021 0.0096 0.0096
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0021 0.0096 0.0096
Brugia malayi Protein-tyrosine phosphatase 0.0021 0.0096 0.0096
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0021 0.0096 0.0096
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0021 0.0096 0.0096
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0021 0.0096 0.0096
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0021 0.0096 0.0096
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0021 0.0096 0.0096
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0021 0.0096 0.0096
Loa Loa (eye worm) hypothetical protein 0.0021 0.0096 0.0096
Schistosoma mansoni tar DNA-binding protein 0.0196 0.4275 0.4275
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0021 0.0096 0.0096
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0021 0.0096 0.0096
Schistosoma mansoni protein tyrosine phosphatase 0.0021 0.0096 0.0096
Onchocerca volvulus 0.0021 0.0096 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0096 0.0096
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.0485 0.0485
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0021 0.0096 0.0096
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0021 0.0096 0.0096
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0096 0.0096
Brugia malayi RNA recognition motif domain containing protein 0.0196 0.4275 0.4275
Onchocerca volvulus 0.0021 0.0096 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0021 0.0096 0.0096
Trypanosoma brucei protein tyrosine phosphatase 1 0.0021 0.0096 1
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0021 0.0096 0.0096
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0021 0.0096 0.0096
Brugia malayi hypothetical protein 0.0021 0.0096 0.0096
Brugia malayi RNA binding protein 0.0196 0.4275 0.4275

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.7 uM Inhibition of TCPTP by pNPP assay ChEMBL. 18707891
IC50 (binding) = 0.82 uM Inhibition of PTP1B by pNPP assay ChEMBL. 18707891

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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