Detailed information for compound 920584

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 414.475 | Formula: C21H22N2O5S
  • H donors: 0 H acceptors: 2 LogP: 3.85 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC)OC)c1csc(n1)N(C(=O)c1ccccc1OC)C
  • InChi: 1S/C21H22N2O5S/c1-23(20(24)14-8-6-7-9-16(14)25-2)21-22-15(12-29-21)13-10-17(26-3)19(28-5)18(11-13)27-4/h6-12H,1-5H3
  • InChiKey: MORGWTHRCNUDMF-UHFFFAOYSA-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
Giardia lamblia Proteasome subunit beta type 1 0.0123 0.0967 0.0853
Leishmania major proteasome beta 5 subunit, putative 0.065 0.8715 1
Schistosoma mansoni proteasome subunit beta 4 (T01 family) 0.0074 0.0245 0.0281
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0098 0.0599 0.0688
Echinococcus multilocularis subfamily T1A non peptidase ue 0.0074 0.0245 0.0281
Schistosoma mansoni proteasome subunit beta 3 (T01 family) 0.0074 0.0245 0.0281
Trypanosoma brucei proteasome beta 6 subunit 0.0123 0.0967 0.0853
Echinococcus granulosus proteasome subunit alpha type 6 0.0074 0.0245 0.0281
Toxoplasma gondii proteasome subunit beta type, putative 0.065 0.8715 1
Echinococcus granulosus roundabout 2 0.0072 0.0218 0.025
Echinococcus multilocularis 20S proteasome subunit alpha 6 0.0074 0.0245 0.0281
Echinococcus granulosus proteasome subunit alpha type 2 0.0074 0.0245 0.0281
Plasmodium vivax proteasome subunit beta type-5, putative 0.065 0.8715 1
Loa Loa (eye worm) 20S proteasome alpha5 subunit 0.0074 0.0245 0.0198
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative 0.0123 0.0967 0.0853
Loa Loa (eye worm) proteasome subunit alpha type 2 0.0074 0.0245 0.0198
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0123 0.0967 0.0853
Schistosoma mansoni proteasome catalytic subunit 1 (T01 family) 0.0074 0.0245 0.0281
Plasmodium vivax proteasome subunit beta type-2, putative 0.0098 0.0599 0.0419
Echinococcus granulosus Proteasome subunit alpha beta 0.0074 0.0245 0.0281
Echinococcus granulosus subfamily T1A non peptidase ue 0.0074 0.0245 0.0281
Trypanosoma brucei proteasome beta 2 subunit, putative 0.0155 0.1441 0.1413
Giardia lamblia Proteasome subunit beta type 5 precursor 0.065 0.8715 1
Schistosoma mansoni proteasome subunit alpha 4 (T01 family) 0.0074 0.0245 0.0281
Trypanosoma brucei proteasome subunit beta type-5, putative 0.065 0.8715 1
Brugia malayi proteasome subunit beta type 2 0.0098 0.0599 0.0363
Loa Loa (eye worm) hypothetical protein 0.0072 0.0218 0.0172
Schistosoma mansoni proteasome subunit alpha 7 (T01 family) 0.0074 0.0245 0.0281
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.006 0.0047 0.0054
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0123 0.0967 0.0853
Loa Loa (eye worm) proteasome subunit alpha type 7-1 0.0074 0.0245 0.0198
Brugia malayi Proteasome A-type and B-type family protein 0.0611 0.8146 0.8099
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0098 0.0599 0.0688
Mycobacterium ulcerans proteasome PrcB 0.065 0.8715 1
Schistosoma mansoni subfamily T1A non-peptidase homologue (T01 family) 0.0074 0.0245 0.0281
Trypanosoma cruzi proteasome beta 2 subunit, putative 0.0155 0.1441 0.1413
Wolbachia endosymbiont of Brugia malayi ATP-dependent protease peptidase subunit 0.0074 0.0245 0.5
Leishmania major proteasome beta 2 subunit, putative 0.0155 0.1441 0.1413
Brugia malayi Proteasome A-type and B-type family protein 0.065 0.8715 0.8682
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0098 0.0599 0.0688
Echinococcus granulosus proteasome prosome macropain subunit beta type 0.0074 0.0245 0.0281
Toxoplasma gondii proteasome subunit beta type 1, putative 0.0123 0.0967 0.0853
Giardia lamblia Proteasome subunit beta type 7 precursor 0.0155 0.1441 0.1413
Schistosoma mansoni subfamily T1A non-peptidase homologue (T01 family) 0.0074 0.0245 0.0281
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.065 0.8715 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0098 0.0599 0.0419
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0098 0.0599 0.0688
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.065 0.8715 0.8709
Echinococcus multilocularis proteasome (prosome macropain) subunit alpha 0.0074 0.0245 0.0281
Giardia lamblia Proteasome subunit beta type 2 0.0098 0.0599 0.0419
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0074 0.0245 0.0281
Echinococcus multilocularis proteasome (prosome macropain) subunit beta type 0.0074 0.0245 0.0281
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.0123 0.0967 0.111
Loa Loa (eye worm) proteasome subunit beta type 3 0.0074 0.0245 0.0198
Entamoeba histolytica probable proteasome subunit beta type 2, putative 0.0098 0.0599 0.0419
Schistosoma mansoni subfamily T1A non-peptidase homologue (T01 family) 0.0074 0.0245 0.0281
Plasmodium falciparum proteasome subunit beta type-1, putative 0.0123 0.0967 0.0853
Plasmodium falciparum proteasome subunit beta type-2, putative 0.0098 0.0599 0.0419
Echinococcus granulosus Proteasome subunit alpha type 7 0.0074 0.0245 0.0281
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0098 0.0599 0.0419
Schistosoma mansoni proteasome subunit alpha 3 (T01 family) 0.0074 0.0245 0.0281
Loa Loa (eye worm) PAS-3 protein 0.0074 0.0245 0.0198
Schistosoma mansoni proteasome subunit alpha 2 (T01 family) 0.0074 0.0245 0.0281
Toxoplasma gondii proteasome subunit beta type 7 precursor, putative 0.0155 0.1441 0.1413
Schistosoma mansoni cell adhesion molecule 0.006 0.0047 0.0054
Echinococcus multilocularis proteasome subunit beta type 6 0.0074 0.0245 0.0281
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0074 0.0245 0.0281
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0737 1 1
Echinococcus multilocularis proteasome subunit alpha type 2 0.0074 0.0245 0.0281
Entamoeba histolytica proteasome subunit beta type 7-B precursor, putative 0.0155 0.1441 0.1413
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.065 0.8715 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.065 0.8715 1
Echinococcus granulosus proteasome subunit beta t family 0.0074 0.0245 0.0281
Echinococcus multilocularis Proteasome, subunit alpha beta 0.0074 0.0245 0.0281
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0074 0.0245 0.0198
Loa Loa (eye worm) proteasome subunit alpha type 3 0.0074 0.0245 0.0198
Plasmodium falciparum proteasome subunit beta type-7, putative 0.0155 0.1441 0.1413
Echinococcus granulosus proteasome subunit beta type 6 0.0074 0.0245 0.0281
Echinococcus multilocularis proteasome (prosome, macropain) 0.065 0.8715 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0074 0.0245 0.0198
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0155 0.1441 0.1413
Loa Loa (eye worm) proteasome subunit beta type 1 0.0123 0.0967 0.0924
Echinococcus granulosus proteasome prosome macropain 0.065 0.8715 1
Echinococcus multilocularis proteasome subunit alpha type 6 0.0074 0.0245 0.0281
Echinococcus granulosus 20S proteasome subunit alpha 6 0.0074 0.0245 0.0281
Plasmodium falciparum proteasome subunit beta type-5 0.065 0.8715 1
Trypanosoma cruzi proteasome subunit beta type-2, putative 0.0098 0.0599 0.0419
Echinococcus multilocularis roundabout 2 0.0072 0.0218 0.025
Schistosoma mansoni proteasome subunit alpha 6 (T01 family) 0.0074 0.0245 0.0281
Brugia malayi proteasome subunit beta type 1 0.0123 0.0967 0.074
Leishmania major proteasome beta 2 subunit, putative 0.0098 0.0599 0.0419
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.065 0.8715 1
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.065 0.8715 1
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0123 0.0967 0.111
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0123 0.0967 0.111
Loa Loa (eye worm) proteasome subunit alpha type 6 0.0074 0.0245 0.0198
Schistosoma mansoni proteasome subunit beta 3 (T01 family) 0.0074 0.0245 0.0281
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0155 0.1441 0.14
Trypanosoma brucei proteasome subunit beta type-2, putative 0.0098 0.0599 0.0419
Echinococcus multilocularis proteasome subunit beta (t family) proteasome (prosome macropain) subunit beta 0.0074 0.0245 0.0281
Onchocerca volvulus 0.0675 0.9086 0.9781
Onchocerca volvulus Tyrosine kinase homolog 0.0688 0.9284 1
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0074 0.0245 0.0281
Trypanosoma cruzi 20S proteasome subunit 0.0098 0.0599 0.0419
Echinococcus granulosus proteasome prosome macropain subunit alpha 0.0074 0.0245 0.0281
Schistosoma mansoni proteasome subunit alpha 1 (T01 family) 0.0074 0.0245 0.0281
Loa Loa (eye worm) proteasome subunit alpha type 1 0.0074 0.0245 0.0198
Echinococcus multilocularis proteasome subunit beta type 7 0.0611 0.8146 0.9348
Toxoplasma gondii proteasome subunit beta type 2, putative 0.0098 0.0599 0.0419
Plasmodium vivax proteasome subunit beta type-1, putative 0.0123 0.0967 0.0853
Mycobacterium leprae proteasome (beta subunit) PrcB 0.065 0.8715 1
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0074 0.0245 0.0281
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.065 0.8715 1
Entamoeba histolytica proteasome subunit beta type 1, putative 0.0123 0.0967 0.0853
Echinococcus granulosus proteasome subunit beta type 7 0.0611 0.8146 0.9348
Schistosoma mansoni proteasome catalytic subunit 2 (T01 family) 0.0611 0.8146 0.9348
Plasmodium vivax proteasome subunit beta type-7, putative 0.0155 0.1441 0.1413
Loa Loa (eye worm) hypothetical protein 0.0072 0.0218 0.0172
Loa Loa (eye worm) proteasome subunit beta type 2 0.0098 0.0599 0.0555
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0123 0.0967 0.0853

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 25 uM Antimigratory activity in human MDA-MB-231 cells after 24 hrs using transwell system by light microscopy ChEMBL. 25007006

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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