TDR Targets

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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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	proteasome subunit alpha type 6	0.0074	0.0245	0.0281
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0155	0.1441	0.1413
Echinococcus granulosus	proteasome prosome macropain	0.065	0.8715	1
Schistosoma mansoni	proteasome subunit alpha 4 (T01 family)	0.0074	0.0245	0.0281
Toxoplasma gondii	proteasome subunit beta type 1, putative	0.0123	0.0967	0.0853
Toxoplasma gondii	proteasome subunit beta type 7 precursor, putative	0.0155	0.1441	0.1413
Toxoplasma gondii	proteasome subunit beta type 2, putative	0.0098	0.0599	0.0419
Wolbachia endosymbiont of Brugia malayi	ATP-dependent protease peptidase subunit	0.0074	0.0245	0.5
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0074	0.0245	0.0281
Echinococcus granulosus	proteasome subunit beta type 7	0.0611	0.8146	0.9348
Mycobacterium leprae	proteasome (beta subunit) PrcB	0.065	0.8715	1
Entamoeba histolytica	probable proteasome subunit beta type 2, putative	0.0098	0.0599	0.0419
Echinococcus multilocularis	proteasome (prosome macropain) subunit beta type	0.0074	0.0245	0.0281
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.006	0.0047	0.0054
Giardia lamblia	Proteasome subunit beta type 2	0.0098	0.0599	0.0419
Plasmodium vivax	proteasome subunit beta type-1, putative	0.0123	0.0967	0.0853
Echinococcus granulosus	proteasome prosome macropain subunit beta type	0.0074	0.0245	0.0281
Echinococcus granulosus	roundabout 2	0.0072	0.0218	0.025
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0098	0.0599	0.0688
Echinococcus multilocularis	proteasome subunit alpha type 6	0.0074	0.0245	0.0281
Loa Loa (eye worm)	proteasome subunit beta type 1	0.0123	0.0967	0.0924
Leishmania major	proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative	0.0123	0.0967	0.0853
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.065	0.8715	1
Loa Loa (eye worm)	proteasome subunit alpha type 7-1	0.0074	0.0245	0.0198
Echinococcus granulosus	Proteasome subunit alpha type 7	0.0074	0.0245	0.0281
Loa Loa (eye worm)	20S proteasome alpha5 subunit	0.0074	0.0245	0.0198
Giardia lamblia	Proteasome subunit beta type 7 precursor	0.0155	0.1441	0.1413
Trypanosoma brucei	proteasome subunit beta type-2, putative	0.0098	0.0599	0.0419
Echinococcus multilocularis	proteasome subunit beta type 6	0.0074	0.0245	0.0281
Brugia malayi	Proteasome A-type and B-type family protein	0.065	0.8715	0.8682
Trypanosoma cruzi	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
Loa Loa (eye worm)	PAS-3 protein	0.0074	0.0245	0.0198
Plasmodium falciparum	proteasome subunit beta type-1, putative	0.0123	0.0967	0.0853
Trypanosoma brucei	proteasome subunit beta type-5, putative	0.065	0.8715	1
Echinococcus granulosus	proteasome subunit alpha type 2	0.0074	0.0245	0.0281
Plasmodium falciparum	proteasome subunit beta type-7, putative	0.0155	0.1441	0.1413
Schistosoma mansoni	proteasome subunit beta 1 (T01 family)	0.0123	0.0967	0.111
Schistosoma mansoni	proteasome subunit alpha 2 (T01 family)	0.0074	0.0245	0.0281
Echinococcus multilocularis	subfamily T1A non peptidase ue	0.0074	0.0245	0.0281
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.065	0.8715	0.8709
Schistosoma mansoni	proteasome subunit beta 4 (T01 family)	0.0074	0.0245	0.0281
Leishmania major	proteasome beta 2 subunit, putative	0.0098	0.0599	0.0419
Echinococcus multilocularis	proteasome (prosome, macropain) subunit, beta	0.0123	0.0967	0.111
Echinococcus multilocularis	proteasome (prosome, macropain) subunit, beta	0.0098	0.0599	0.0688
Trypanosoma cruzi	proteasome subunit beta type-2, putative	0.0098	0.0599	0.0419
Echinococcus multilocularis	Proteasome subunit alpha type 7	0.0074	0.0245	0.0281
Brugia malayi	proteasome subunit beta type 1	0.0123	0.0967	0.074
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0074	0.0245	0.0198
Schistosoma mansoni	subfamily T1A non-peptidase homologue (T01 family)	0.0074	0.0245	0.0281
Loa Loa (eye worm)	proteasome subunit beta type 3	0.0074	0.0245	0.0198
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0155	0.1441	0.14
Echinococcus multilocularis	proteasome subunit alpha type 2	0.0074	0.0245	0.0281
Echinococcus multilocularis	roundabout 2	0.0072	0.0218	0.025
Schistosoma mansoni	proteasome catalytic subunit 2 (T01 family)	0.0611	0.8146	0.9348
Plasmodium falciparum	proteasome subunit beta type-2, putative	0.0098	0.0599	0.0419
Echinococcus multilocularis	20S proteasome subunit alpha 6	0.0074	0.0245	0.0281
Plasmodium falciparum	proteasome subunit beta type-5	0.065	0.8715	1
Giardia lamblia	Proteasome subunit beta type 5 precursor	0.065	0.8715	1
Schistosoma mansoni	proteasome subunit beta 3 (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 (prosome, macropain)	0.065	0.8715	1
Schistosoma mansoni	proteasome subunit alpha 3 (T01 family)	0.0074	0.0245	0.0281
Trypanosoma brucei	proteasome beta 2 subunit, putative	0.0155	0.1441	0.1413
Toxoplasma gondii	proteasome subunit beta type, putative	0.065	0.8715	1
Trypanosoma cruzi	20S proteasome subunit	0.0098	0.0599	0.0419
Echinococcus granulosus	proteasome subunit beta t family	0.0074	0.0245	0.0281
Loa Loa (eye worm)	proteasome subunit alpha type 3	0.0074	0.0245	0.0198
Trypanosoma cruzi	proteasome beta 2 subunit, putative	0.0155	0.1441	0.1413
Onchocerca volvulus	Tyrosine kinase homolog	0.0688	0.9284	1
Schistosoma mansoni	proteasome subunit alpha 6 (T01 family)	0.0074	0.0245	0.0281
Plasmodium vivax	proteasome subunit beta type-2, putative	0.0098	0.0599	0.0419
Entamoeba histolytica	proteasome subunit beta type 7-B precursor, putative	0.0155	0.1441	0.1413
Schistosoma mansoni	proteasome subunit beta 3 (T01 family)	0.0074	0.0245	0.0281
Loa Loa (eye worm)	proteasome subunit alpha type 6	0.0074	0.0245	0.0198
Brugia malayi	Proteasome A-type and B-type family protein	0.0611	0.8146	0.8099
Echinococcus granulosus	proteasome prosome macropain subunit beta	0.0098	0.0599	0.0688
Giardia lamblia	Proteasome subunit beta type 1	0.0123	0.0967	0.0853
Plasmodium vivax	proteasome subunit beta type-5, putative	0.065	0.8715	1
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0074	0.0245	0.0198
Echinococcus multilocularis	proteasome (prosome macropain) subunit alpha	0.0074	0.0245	0.0281
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.065	0.8715	1
Schistosoma mansoni	proteasome subunit alpha 1 (T01 family)	0.0074	0.0245	0.0281
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0123	0.0967	0.0853
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0218	0.0172
Mycobacterium tuberculosis	Proteasome beta subunit PrcB; assembles with alpha subunit PrcA.	0.065	0.8715	1
Plasmodium vivax	proteasome subunit beta type-7, putative	0.0155	0.1441	0.1413
Echinococcus multilocularis	proteasome subunit beta type 7	0.0611	0.8146	0.9348
Leishmania major	proteasome beta 2 subunit, putative	0.0155	0.1441	0.1413
Echinococcus granulosus	20S proteasome subunit alpha 6	0.0074	0.0245	0.0281
Leishmania major	proteasome beta 5 subunit, putative	0.065	0.8715	1
Loa Loa (eye worm)	proteasome subunit beta type 2	0.0098	0.0599	0.0555
Echinococcus multilocularis	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
Echinococcus multilocularis	Proteasome subunit alpha type 7	0.0074	0.0245	0.0281
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0098	0.0599	0.0688
Entamoeba histolytica	proteasome subunit beta type 1, putative	0.0123	0.0967	0.0853
Trypanosoma cruzi	proteasome beta 6 subunit, putative	0.0123	0.0967	0.0853
Schistosoma mansoni	proteasome catalytic subunit 3 (T01 family)	0.065	0.8715	1
Echinococcus granulosus	proteasome subunit beta type 6	0.0074	0.0245	0.0281
Schistosoma mansoni	proteasome catalytic subunit 1 (T01 family)	0.0074	0.0245	0.0281
Entamoeba histolytica	proteasome subunit beta type 5 precursor, putative	0.065	0.8715	1
Mycobacterium ulcerans	proteasome PrcB	0.065	0.8715	1
Echinococcus granulosus	subfamily T1A non peptidase ue	0.0074	0.0245	0.0281
Trypanosoma brucei	proteasome beta 6 subunit	0.0123	0.0967	0.0853
Schistosoma mansoni	proteasome subunit alpha 7 (T01 family)	0.0074	0.0245	0.0281
Echinococcus granulosus	proteasome prosome macropain subunit alpha	0.0074	0.0245	0.0281
Echinococcus granulosus	proteasome prosome macropain subunit beta	0.0123	0.0967	0.111
Brugia malayi	proteasome subunit beta type 2	0.0098	0.0599	0.0363
Echinococcus multilocularis	Proteasome, subunit alpha beta	0.0074	0.0245	0.0281
Schistosoma mansoni	subfamily T1A non-peptidase homologue (T01 family)	0.0074	0.0245	0.0281
Schistosoma mansoni	subfamily T1A non-peptidase homologue (T01 family)	0.0074	0.0245	0.0281
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
Schistosoma mansoni	cell adhesion molecule	0.006	0.0047	0.0054
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0098	0.0599	0.0419
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0218	0.0172
Echinococcus granulosus	Proteasome subunit alpha beta	0.0074	0.0245	0.0281
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.065	0.8715	1
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0737	1	1

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

ChEMBL: CHEMBL3318204

Bibliographic References

No literature references available for this target.

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Detailed information for compound 920584