Detailed information for compound 2154275

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 650.33 | Formula: C34H50O12
  • H donors: 4 H acceptors: 10 LogP: 3.9 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC/C(=C\C(=O)C[C@@H](C[C@H](CC[C@@H]([C@@H](C(=O)C[C@H]([C@@H]([C@H](OC(=O)C[C@H](C1=C(C)C(=O)OC1=O)O)C)C)O)C)O)C)C)/C=C/C(=O)O
  • InChi: InChI=1S/C34H50O12/c1-8-24(10-12-30(40)41)15-25(35)14-19(3)13-18(2)9-11-26(36)21(5)28(38)16-27(37)20(4)23(7)45-31(42)17-29(39)32-22(6)33(43)46-34(32)44/h10,12,15,18-21,23,26-27,29,36-37,39H,8-9,11,13-14,16-17H2,1-7H3,(H,40,41)/b12-10+,24-15+/t18-,19+,20+,21-,23+,26-,27+,29+/m0/s1
  • InChiKey: QVMDFASEUVGRGL-BDLMUKIXSA-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 phosphatase 2, catalytic subunit, alpha isozyme No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii protein phosphatase-beta Get druggable targets OG5_127141 All targets in OG5_127141
Cryptosporidium parvum protein phosphatase PP2A, calcineurin like phosphoesterase superfamily Get druggable targets OG5_127141 All targets in OG5_127141
Leishmania mexicana serine/threonine protein phosphatase, putative Get druggable targets OG5_127141 All targets in OG5_127141
Loa Loa (eye worm) type 2A protein phosphatase catalytic subunit Get druggable targets OG5_127141 All targets in OG5_127141
Schistosoma mansoni protein phsophatase-2a Get druggable targets OG5_127141 All targets in OG5_127141
Echinococcus multilocularis serine:threonine protein phosphatase 2A Get druggable targets OG5_127141 All targets in OG5_127141
Toxoplasma gondii serine/threonine-protein phosphatase 2A catalytic subunit beta isoform, putative Get druggable targets OG5_127141 All targets in OG5_127141
Trichomonas vaginalis protein phosphatase-1, putative Get druggable targets OG5_127141 All targets in OG5_127141
Plasmodium falciparum protein phosphatase-beta Get druggable targets OG5_127141 All targets in OG5_127141
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_127141 All targets in OG5_127141
Toxoplasma gondii serine/threonine-protein phosphatase PP2A catalytic subunit Get druggable targets OG5_127141 All targets in OG5_127141
Leishmania major serine/threonine protein phosphatase, putative Get druggable targets OG5_127141 All targets in OG5_127141
Giardia lamblia Ser/Thr phosphatase PP2A-2 catalytic subunit Get druggable targets OG5_127141 All targets in OG5_127141
Plasmodium knowlesi protein phosphatase-beta, putative Get druggable targets OG5_127141 All targets in OG5_127141
Entamoeba histolytica serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform, putative Get druggable targets OG5_127141 All targets in OG5_127141
Leishmania donovani serine/threonine-protein phosphatase Get druggable targets OG5_127141 All targets in OG5_127141
Cryptosporidium parvum hypothetical protein Get druggable targets OG5_127141 All targets in OG5_127141
Schistosoma japonicum Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform, putative Get druggable targets OG5_127141 All targets in OG5_127141
Leishmania infantum serine/threonine protein phosphatase, putative Get druggable targets OG5_127141 All targets in OG5_127141
Candida albicans Serine-Threonine protein phosphatase 2A. Get druggable targets OG5_127141 All targets in OG5_127141
Brugia malayi type 2A protein phosphatase catalytic subunit Get druggable targets OG5_127141 All targets in OG5_127141
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_127141 All targets in OG5_127141
Brugia malayi protein phosphatase 2A. Get druggable targets OG5_127141 All targets in OG5_127141
Theileria parva serine/threonine protein phosphatase, putative Get druggable targets OG5_127141 All targets in OG5_127141
Babesia bovis serine/threonine protein phosphatase PP2A catalytic subunit Get druggable targets OG5_127141 All targets in OG5_127141
Trypanosoma cruzi serine/threonine-protein phosphatase Get druggable targets OG5_127141 All targets in OG5_127141
Plasmodium vivax protein phosphatase-beta, putative Get druggable targets OG5_127141 All targets in OG5_127141
Loa Loa (eye worm) LEThal family member Get druggable targets OG5_127141 All targets in OG5_127141
Neospora caninum hypothetical protein Get druggable targets OG5_127141 All targets in OG5_127141
Brugia malayi Ser/Thr protein phosphatase family protein Get druggable targets OG5_127141 All targets in OG5_127141
Trypanosoma cruzi serine/threonine-protein phosphatase Get druggable targets OG5_127141 All targets in OG5_127141
Plasmodium berghei protein phosphatase-beta, putative Get druggable targets OG5_127141 All targets in OG5_127141
Trypanosoma brucei Serine/threonine-protein phosphatase 2A, putative Get druggable targets OG5_127141 All targets in OG5_127141
Trypanosoma brucei gambiense serine/threonine-protein phosphatase, putative Get druggable targets OG5_127141 All targets in OG5_127141
Candida albicans Serine-Threonine protein phosphatase 2A. Get druggable targets OG5_127141 All targets in OG5_127141
Trypanosoma congolense serine/threonine-protein phosphatase Get druggable targets OG5_127141 All targets in OG5_127141
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127141 All targets in OG5_127141
Echinococcus granulosus serine:threonine protein phosphatase 2A Get druggable targets OG5_127141 All targets in OG5_127141
Neospora caninum Serine/threonine protein phosphatase (EC 3.1.3.16), related Get druggable targets OG5_127141 All targets in OG5_127141

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum serine/threonine protein phosphatase 7 protein phosphatase 2, catalytic subunit, alpha isozyme 309 aa 284 aa 35.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Giardia lamblia Ser/Thr phosphatase PP2A-2 catalytic subunit 0.0029 1 1
Loa Loa (eye worm) hypothetical protein 0.0029 1 1
Loa Loa (eye worm) LEThal family member 0.0029 1 1
Echinococcus granulosus serine:threonine protein phosphatase 2A 0.0029 1 1
Trypanosoma brucei Serine/threonine-protein phosphatase 2A, putative 0.0029 1 1
Trypanosoma cruzi serine/threonine-protein phosphatase 0.0029 1 1
Trypanosoma cruzi serine/threonine-protein phosphatase 0.0029 1 1
Toxoplasma gondii serine/threonine-protein phosphatase PP2A catalytic subunit 0.0029 1 1
Brugia malayi type 2A protein phosphatase catalytic subunit 0.0029 1 1
Schistosoma mansoni protein phsophatase-2a 0.0029 1 1
Echinococcus multilocularis serine:threonine protein phosphatase 2A 0.0029 1 1
Brugia malayi Ser/Thr protein phosphatase family protein 0.0029 1 1
Plasmodium vivax protein phosphatase-beta, putative 0.0029 1 1
Entamoeba histolytica serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform, putative 0.0029 1 1
Trichomonas vaginalis protein phosphatase-1, putative 0.0029 1 1
Leishmania major serine/threonine protein phosphatase, putative 0.0029 1 1
Loa Loa (eye worm) type 2A protein phosphatase catalytic subunit 0.0029 1 1
Plasmodium falciparum protein phosphatase-beta 0.0029 1 1
Toxoplasma gondii serine/threonine-protein phosphatase 2A catalytic subunit beta isoform, putative 0.0029 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.92 uM Inhibition of purified human red blood cell protein phosphatase 2A using DiFMUP substrate incubated for 30 mins ChEMBL. No reference
IC50 (binding) = 28 uM Inhibition of purified rabbit skeletal muscle protein phosphatase 1 using DiFMUP substrate incubated for 30 mins ChEMBL. No reference

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

No literature references available for this target.

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