Detailed information for compound 164133

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 514.611 | Formula: C28H38N2O7
  • H donors: 3 H acceptors: 6 LogP: 3.57 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO[C@H]([C@H](/C=C(/C=C/[C@@H]([C@@H](C(=O)N1[C@@H](CC[C@H]1C(=O)O)C(=O)O)C)NC(=O)C)\C)C)Cc1ccccc1
  • InChi: 1S/C28H38N2O7/c1-17(15-18(2)25(37-5)16-21-9-7-6-8-10-21)11-12-22(29-20(4)31)19(3)26(32)30-23(27(33)34)13-14-24(30)28(35)36/h6-12,15,18-19,22-25H,13-14,16H2,1-5H3,(H,29,31)(H,33,34)(H,35,36)/b12-11+,17-15+/t18-,19-,22-,23-,24-,25-/m0/s1
  • InChiKey: MMDIKOPVRPYPJW-FSDTYISRSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 protein phsophatase-2a 0.0028 0.0515 0.0501
Echinococcus granulosus transient receptor potential ion channel A 0.0097 0.2169 0.2157
Plasmodium falciparum protein phosphatase-beta 0.0028 0.0515 0.5
Brugia malayi Probable ATP-dependent helicase DHX35 0.0168 0.3872 1
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0037 0.0735 0.0721
Schistosoma mansoni cpg binding protein 0.003 0.0552 0.0537
Loa Loa (eye worm) LEThal family member 0.0028 0.0515 0.1197
Echinococcus multilocularis dnaJ subfamily B 0.0424 1 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0515 0.1197
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0732 0.0718
Entamoeba histolytica hypothetical protein 0.0037 0.0732 0.0497
Trichomonas vaginalis protein phosphatase-1, putative 0.0028 0.0515 0.1058
Giardia lamblia Rrm3p helicase 0.021 0.4874 1
Brugia malayi type 2A protein phosphatase catalytic subunit 0.0028 0.0515 0.1203
Entamoeba histolytica hypothetical protein, conserved 0.021 0.4874 1
Echinococcus multilocularis cpg binding protein 0.0031 0.0593 0.0578
Echinococcus multilocularis transient receptor potential gamma protein 0.0101 0.225 0.2238
Trichomonas vaginalis conserved hypothetical protein 0.021 0.4874 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.021 0.4874 1
Brugia malayi Transient-receptor-potential like protein 0.0037 0.0735 0.1779
Loa Loa (eye worm) type 2A protein phosphatase catalytic subunit 0.0028 0.0515 0.1197
Schistosoma mansoni hypothetical protein 0.0037 0.0732 0.0718
Entamoeba histolytica hypothetical protein 0.0037 0.0732 0.0497
Loa Loa (eye worm) hypothetical protein 0.0037 0.0735 0.1773
Schistosoma mansoni transient receptor potential channel 0.0101 0.225 0.2238
Entamoeba histolytica hypothetical protein 0.0037 0.0732 0.0497
Plasmodium vivax protein phosphatase-beta, putative 0.0028 0.0515 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0732 0.0718
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.021 0.4874 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.225 0.5745
Brugia malayi CXXC zinc finger family protein 0.003 0.0552 0.1299
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.021 0.4874 1
Echinococcus multilocularis short transient receptor potential channel 6 0.0066 0.1433 0.142
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.021 0.4874 0.4866
Echinococcus multilocularis short transient receptor potential channel 6 0.0066 0.1433 0.142
Onchocerca volvulus 0.003 0.0552 0.5
Schistosoma mansoni hypothetical protein 0.021 0.4874 0.4866
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.021 0.4874 1
Echinococcus multilocularis transient receptor potential ion channel A 0.0097 0.2169 0.2157
Schistosoma mansoni cpg binding protein 0.0031 0.0593 0.0578
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.021 0.4874 1
Brugia malayi protein phosphatase 2A. 0.0028 0.0515 0.1203
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.021 0.4874 1
Echinococcus granulosus transient receptor potential gamma protein 0.0101 0.225 0.2238
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0063 0.1352 0.1338
Echinococcus granulosus serine:threonine protein phosphatase 2A 0.0028 0.0515 0.0501
Echinococcus granulosus cpg binding protein 0.0031 0.0593 0.0578
Schistosoma mansoni transient receptor potential channel 0.0066 0.1433 0.142
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.021 0.4874 0.4866
Echinococcus granulosus TRP transient receptor potential channel 0.0037 0.0735 0.0721
Entamoeba histolytica DNA repair and recombination protein, putative 0.021 0.4874 1
Brugia malayi hypothetical protein 0.0037 0.0732 0.1771
Echinococcus multilocularis serine:threonine protein phosphatase 2A 0.0028 0.0515 0.0501
Loa Loa (eye worm) hypothetical protein 0.0063 0.1353 0.3393
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.021 0.4874 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0059 0.0044
Schistosoma mansoni hypothetical protein 0.0424 1 1
Schistosoma mansoni cpg binding protein 0.0031 0.0593 0.0578
Loa Loa (eye worm) hypothetical protein 0.0034 0.0655 0.1562
Entamoeba histolytica hypothetical protein 0.0037 0.0732 0.0497
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.0552 0.1292
Brugia malayi Ser/Thr protein phosphatase family protein 0.0028 0.0515 0.1203
Toxoplasma gondii histone lysine methyltransferase SET1 0.0056 0.119 1
Loa Loa (eye worm) DEAH box polypeptide 35 0.0168 0.3872 1
Echinococcus granulosus short transient receptor potential channel 6 0.0066 0.1433 0.142
Schistosoma mansoni transient receptor potential channel 0.0066 0.1433 0.142
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0059 0.0044
Schistosoma mansoni transient receptor potential channel 4 0.0101 0.225 0.2238
Echinococcus granulosus short transient receptor potential channel 6 0.0066 0.1433 0.142
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0732 0.0718
Loa Loa (eye worm) hypothetical protein 0.0168 0.3872 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 39 uM Inhibitory concentration against protein phosphatase 2A (PP2A) using pNPP assay ChEMBL. 14611855
IC50 (binding) > 39 uM Inhibitory concentration against protein phosphatase 2A (PP2A) using pNPP assay ChEMBL. 14611855
IC50 (binding) > 50 uM Inhibitory concentration against protein phosphatase 1 (PP1) using pNPP assay ChEMBL. 14611855
IC50 (binding) > 50 uM Inhibitory concentration against protein phosphatase 1 (PP1) using pNPP assay ChEMBL. 14611855
Ratio (binding) > 1.3 Ratio of inhibition of PP1 to that of inhibition of PP2A using phosphorylase-a assay ChEMBL. 14611855

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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