Detailed information for compound 1151202

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 545.646 | Formula: C31H31NO6S
  • H donors: 0 H acceptors: 3 LogP: 6.83 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)c1ccc(cc1)COc1ccc(cc1OC)/C=C/1\SC(=O)N(C1=O)Cc1ccc(cc1)C(C)(C)C
  • InChi: 1S/C31H31NO6S/c1-31(2,3)24-13-8-20(9-14-24)18-32-28(33)27(39-30(32)35)17-22-10-15-25(26(16-22)36-4)38-19-21-6-11-23(12-7-21)29(34)37-5/h6-17H,18-19H2,1-5H3/b27-17-
  • InChiKey: KMUHPWMQKYHPKZ-PKAZHMFMSA-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 nAChR subunit (ShAR1-alpha-like) 0.0097 0.1462 1
Echinococcus multilocularis survival motor neuron protein 1 0.0276 0.4821 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0023 0.0069 0.0143
Echinococcus multilocularis muscleblind protein 1 0.0175 0.2912 0.6039
Brugia malayi Muscleblind-like protein 0.0175 0.2912 0.2912
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0023 0.0069 0.0143
Brugia malayi Cation transporter family protein 0.0097 0.1462 0.1462
Schistosoma mansoni glutamate receptor NMDA 0.0073 0.1 0.6844
Loa Loa (eye worm) hypothetical protein 0.0276 0.4821 0.4821
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0073 0.1 0.2075
Echinococcus granulosus muscleblind protein 0.0175 0.2912 0.5982
Echinococcus granulosus glutamate NMDA receptor subunit 0.0073 0.1 0.196
Onchocerca volvulus 0.0097 0.1462 0.3403
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0356 0.6308 0.5
Loa Loa (eye worm) hypothetical protein 0.0177 0.295 0.295
Onchocerca volvulus 0.0097 0.1462 0.3403
Loa Loa (eye worm) hypothetical protein 0.0182 0.3046 0.3046
Onchocerca volvulus 0.0177 0.295 1
Echinococcus granulosus survival motor neuron protein 1 0.0276 0.4821 1
Brugia malayi hypothetical protein 0.0177 0.295 0.295
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0097 0.1462 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0023 0.0069 0.0143
Leishmania major C-8 sterol isomerase-like protein 0.0356 0.6308 0.5
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.0553 1 1
Loa Loa (eye worm) hypothetical protein 0.0356 0.6308 0.6308
Trypanosoma brucei C-8 sterol isomerase, putative 0.0356 0.6308 0.5
Loa Loa (eye worm) hypothetical protein 0.0091 0.1336 0.1336
Loa Loa (eye worm) hypothetical protein 0.0553 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0023 0.0069 0.0143
Schistosoma mansoni glutamate receptor NMDA 0.0023 0.0069 0.0472
Loa Loa (eye worm) hypothetical protein 0.0553 1 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0056 0.0694 0.0694
Loa Loa (eye worm) hypothetical protein 0.0097 0.1462 0.1462
Echinococcus multilocularis muscleblind protein 0.0175 0.2912 0.6039
Echinococcus multilocularis glutamate receptor 2 0.0023 0.0069 0.0143
Loa Loa (eye worm) hypothetical protein 0.0097 0.1462 0.1462
Loa Loa (eye worm) hypothetical protein 0.0175 0.2912 0.2912
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0356 0.6308 0.6308
Schistosoma mansoni survival motor neuron protein 0.0056 0.0694 0.4748
Brugia malayi hypothetical protein 0.0276 0.4821 0.4821
Onchocerca volvulus 0.0097 0.1462 0.3403
Schistosoma mansoni hypothetical protein 0.0056 0.0694 0.4748
Loa Loa (eye worm) hypothetical protein 0.0175 0.2912 0.2912

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 100 uM Inhibition of 6x-histidine-tagged human recombinant ATX expressed in HEK293 cells using bisP-nitrophenyl phosphate as a substrate ChEMBL. 20536182

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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