TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 421.512 | Formula: C23H23N3O3S
H donors: 3 H acceptors: 1 LogP: 4.27 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)OCC(=O)NNC(=S)NCc1ccc(cc1)c1ccccc1
InChi: 1S/C23H23N3O3S/c1-28-20-11-13-21(14-12-20)29-16-22(27)25-26-23(30)24-15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-14H,15-16H2,1H3,(H,25,27)(H2,24,26,30)
InChiKey: AGHQNFUMFHJXCI-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	ADAM metallopeptidase with thrombospondin type 1 motif, 5	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	a disintegrin and metalloproteinase with	Get druggable targets OG5_126771	All targets in OG5_126771
Brugia malayi	ADAM-TS Spacer 1 family protein	Get druggable targets OG5_126771	All targets in OG5_126771
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126771	All targets in OG5_126771
Schistosoma japonicum	ko:K08624 ADAM metallopeptidase with thrombospondin type 1 motif, 9, putative	Get druggable targets OG5_126771	All targets in OG5_126771
Echinococcus granulosus	a disintegrin and metalloproteinase with	Get druggable targets OG5_126771	All targets in OG5_126771
Schistosoma mansoni	ADAMTS5 peptidase (M12 family)	Get druggable targets OG5_126771	All targets in OG5_126771

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
Loa Loa (eye worm)	blistered cuticle protein 3	0.0056	0.416	0.3641
Trichomonas vaginalis	aldo-keto reductase, putative	0.0026	0.0816	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0056	0.416	0.3641
Mycobacterium ulcerans	oxidoreductase	0.0026	0.0816	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0026	0.0816	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0026	0.0816	0.5
Loa Loa (eye worm)	hypothetical protein	0.0056	0.416	0.3641
Mycobacterium tuberculosis	Probable oxidoreductase	0.0026	0.0816	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0026	0.0816	0.1961
Trypanosoma brucei	aldo-keto reductase, putative	0.0026	0.0816	0.5
Onchocerca volvulus		0.0056	0.416	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0026	0.0816	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0056	0.416	0.3641
Schistosoma mansoni	pol-related	0.0026	0.0816	0.1488
Brugia malayi	hypothetical protein	0.0031	0.144	0.068
Loa Loa (eye worm)	hypothetical protein	0.0056	0.416	0.3641
Onchocerca volvulus		0.0056	0.416	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.416	0.3641
Trypanosoma cruzi	aldo-keto reductase	0.0026	0.0816	0.5
Echinococcus multilocularis	a disintegrin and metalloproteinase with	0.0046	0.3012	0.7242
Trichomonas vaginalis	aldo-keto reductase, putative	0.0026	0.0816	0.5
Loa Loa (eye worm)	hypothetical protein	0.0056	0.416	0.3641
Onchocerca volvulus	Chorion peroxidase homolog	0.0056	0.416	1
Onchocerca volvulus	Dual oxidase homolog	0.0056	0.416	1
Brugia malayi	Animal haem peroxidase family protein	0.0056	0.416	0.3641
Trichomonas vaginalis	aldo-keto reductase, putative	0.0026	0.0816	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0056	0.416	0.3641
Trichomonas vaginalis	aldo-keto reductase, putative	0.0026	0.0816	0.5
Loa Loa (eye worm)	hypothetical protein	0.0056	0.416	0.3641
Trypanosoma brucei	prostaglandin f synthase	0.0026	0.0816	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0026	0.0816	0.1961
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0026	0.0816	0.1961
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0026	0.0816	0.1961
Onchocerca volvulus	Peroxidasin homolog	0.0056	0.416	1
Schistosoma mansoni	ADAMTS5 peptidase (M12 family)	0.0046	0.3012	0.708
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0026	0.0816	0.1961
Trichomonas vaginalis	aldo-keto reductase, putative	0.0026	0.0816	0.5
Loa Loa (eye worm)	hypothetical protein	0.0056	0.416	0.3641
Toxoplasma gondii	aldose reductase, putative	0.0026	0.0816	0.5
Entamoeba histolytica	aldose reductase, putative	0.0026	0.0816	0.5
Onchocerca volvulus	Peroxidase homolog	0.0056	0.416	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0026	0.0816	0.5
Echinococcus granulosus	a disintegrin and metalloproteinase with	0.0046	0.3012	0.7242
Loa Loa (eye worm)	animal heme peroxidase	0.0056	0.416	0.3641
Echinococcus granulosus	peroxidasin	0.0056	0.416	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0026	0.0816	1
Entamoeba histolytica	aldose reductase, putative	0.0026	0.0816	0.5
Echinococcus multilocularis	aldo keto reductase	0.0026	0.0816	0.1961
Leishmania major	aldo-keto reductase-like protein	0.0026	0.0816	0.5
Leishmania major	prostaglandin f synthase, putative	0.0026	0.0816	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0026	0.0816	0.5
Loa Loa (eye worm)	hypothetical protein	0.0056	0.416	0.3641
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0026	0.0816	0.1961
Schistosoma mansoni	aldo-keto reductase	0.0026	0.0816	0.1488
Echinococcus granulosus	aldo keto reductase	0.0026	0.0816	0.1961
Loa Loa (eye worm)	hypothetical protein	0.0056	0.416	0.3641
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0026	0.0816	0.5
Loa Loa (eye worm)	hypothetical protein	0.0109	1	1
Brugia malayi	Blistered cuticle protein 3	0.0056	0.416	0.3641
Echinococcus granulosus	aldo keto reductase	0.0026	0.0816	0.1961
Loa Loa (eye worm)	animal heme peroxidase	0.0056	0.416	0.3641
Giardia lamblia	Aldose reductase	0.0026	0.0816	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	0.144	0.068
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0026	0.0816	0.1961
Schistosoma mansoni	peroxidasin	0.0056	0.416	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0026	0.0816	0.1961
Loa Loa (eye worm)	animal heme peroxidase	0.0056	0.416	0.3641
Schistosoma mansoni	peroxidasin	0.0056	0.416	1
Schistosoma mansoni	aldo-keto reductase	0.0026	0.0816	0.1488
Echinococcus multilocularis	adam	0.0031	0.144	0.3462
Trichomonas vaginalis	aldo/keto reductase, putative	0.0026	0.0816	0.5
Echinococcus multilocularis	aldo keto reductase	0.0026	0.0816	0.1961
Echinococcus granulosus	adam	0.0031	0.144	0.3462
Onchocerca volvulus	Papilin homolog	0.0035	0.1788	0.2909
Trichomonas vaginalis	aldo-keto reductase, putative	0.0026	0.0816	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0026	0.0816	0.5
Loa Loa (eye worm)	hypothetical protein	0.0056	0.416	0.3641
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0026	0.0816	0.1961
Brugia malayi	angiogenesis inhibito	0.0034	0.1681	0.0942
Onchocerca volvulus		0.0056	0.416	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0026	0.0816	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0056	0.416	0.3641
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0026	0.0816	0.1961
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0026	0.0816	0.1961
Trypanosoma cruzi	aldo/keto reductase, putative	0.0026	0.0816	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0026	0.0816	0.5
Schistosoma mansoni	adam (A disintegrin and metalloprotease	0.0031	0.144	0.3078
Loa Loa (eye worm)	hypothetical protein	0.0056	0.416	0.3641
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1788	0.1059
Loa Loa (eye worm)	hypothetical protein	0.0056	0.416	0.3641
Echinococcus multilocularis	aldo keto reductase	0.0026	0.0816	0.1961
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0026	0.0816	0.1961
Onchocerca volvulus	Peroxidase homolog	0.0056	0.416	1
Echinococcus granulosus	aldo keto reductase	0.0026	0.0816	0.1961
Echinococcus multilocularis	peroxidasin	0.0056	0.416	1
Giardia lamblia	Aldose reductase	0.0026	0.0816	0.5
Echinococcus multilocularis	aldo keto reductase	0.0026	0.0816	0.1961
Trichomonas vaginalis	aldo-keto reductase, putative	0.0026	0.0816	0.5
Brugia malayi	hypothetical protein	0.0056	0.416	0.3641
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0026	0.0816	0.1961
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0026	0.0816	0.1961
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0026	0.0816	0.1961
Brugia malayi	ADAMTS-like protease	0.0034	0.1681	0.0942
Entamoeba histolytica	aldose reductase, putative	0.0026	0.0816	0.5
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0026	0.0816	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0026	0.0816	0.1961
Brugia malayi	Peroxidasin	0.0056	0.416	0.3641
Trichomonas vaginalis	aldo-keto reductase, putative	0.0026	0.0816	0.5
Loa Loa (eye worm)	hypothetical protein	0.0056	0.416	0.3641
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0026	0.0816	0.1961
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0026	0.0816	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0056	0.416	0.3641
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0026	0.0816	0.1961
Echinococcus granulosus	hypothetical protein	0.0026	0.0816	0.1961
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0026	0.0816	0.1961
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0026	0.0816	0.1961
Loa Loa (eye worm)	hypothetical protein	0.0056	0.416	0.3641
Loa Loa (eye worm)	hypothetical protein	0.0056	0.416	0.3641
Onchocerca volvulus	Peroxidasin homolog	0.0056	0.416	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.7 uM	Inhibition of human recombinant ADAMTS-5 using ARGSVILTV-KPIFEVSPSPL(biotinyl)K as substrate incubated 10 mins prior to substrate addition measured after 3 hrs by spectrophotometry	ChEMBL.	24044937

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: CHEMBL2437181

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1786487