TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 329.374 | Formula: C16H15N3O3S
H donors: 2 H acceptors: 4 LogP: 3.19 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc2c(c1)/C(=C(/Nc1ncc(s1)C)\O)/C(=O)N(C2=O)C
InChi: 1S/C16H15N3O3S/c1-8-4-5-10-11(6-8)12(15(22)19(3)14(10)21)13(20)18-16-17-7-9(2)23-16/h4-7,20H,1-3H3,(H,17,18)/b13-12+
InChiKey: FZPRVXWMRCHNCF-OUKQBFOZSA-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
Giardia lamblia	Multidrug resistance-associated protein 1	0.0014	0.0448	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0014	0.0448	0.5
Giardia lamblia	MRP-like ABC transporter	0.0014	0.0448	1
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0014	0.0448	0.5
Leishmania major	ATP-binding cassette protein subfamily C, member 1, putative	0.0014	0.0448	0.5
Brugia malayi	ABC transporter transmembrane region family protein	0.0014	0.0448	0.5
Loa Loa (eye worm)	hypothetical protein	0.0084	1	1
Entamoeba histolytica	multidrug resistance protein, putative	0.0014	0.0448	0.5
Entamoeba histolytica	ABC transporter, putative	0.0014	0.0448	0.5
Toxoplasma gondii	hypothetical protein	0.0084	1	1
Schistosoma mansoni	multidrug resistance protein	0.0014	0.0448	0.5
Loa Loa (eye worm)	hypothetical protein	0.0084	1	1
Trypanosoma brucei	multidrug resistance protein E	0.0014	0.0448	0.5
Echinococcus granulosus	multidrug resistance associated protein 1	0.0014	0.0448	1
Leishmania major	p-glycoprotein e	0.0014	0.0448	0.5
Schistosoma mansoni	multidrug resistance protein	0.0014	0.0448	0.5
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.0084	1	1
Trypanosoma cruzi	multidrug resistance protein E, putative	0.0014	0.0448	1
Leishmania major	ATP-binding cassette protein subfamily C, member 6, putative	0.0014	0.0448	0.5
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0014	0.0448	0.5
Echinococcus multilocularis	multidrug resistance associated protein 7	0.0014	0.0448	1
Echinococcus multilocularis	multidrug resistance associated protein 1	0.0014	0.0448	1
Schistosoma mansoni	multidrug resistance protein	0.0014	0.0448	0.5
Echinococcus granulosus	multidrug resistance associated protein 7	0.0014	0.0448	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0014	0.0448	0.5
Schistosoma mansoni	multidrug resistance protein	0.0014	0.0448	0.5
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0014	0.0448	0.0433
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0014	0.0448	0.5
Entamoeba histolytica	hypothetical protein	0.0014	0.0448	0.5
Leishmania major	ABC-thiol transporter	0.0014	0.0448	0.5
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0433	0.0418
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0448	0.0433
Brugia malayi	multidrug resistance related protein 1	0.0014	0.0448	0.5
Trypanosoma brucei	p-glycoprotein	0.0014	0.0448	0.5
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0014	0.0448	1
Giardia lamblia	ABC transporter, putative	0.0014	0.0448	1
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0014	0.0448	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0448	0.0433
Leishmania major	pentamidine resistance protein 1	0.0014	0.0448	0.5
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0014	0.0448	0.5
Leishmania major	ATP-binding cassette protein subfamily C, member 5, putative	0.0014	0.0448	0.5
Leishmania major	ATP-binding cassette protein subfamily C, member 2, putative	0.0014	0.0448	0.5
Giardia lamblia	Multidrug resistance-associated protein 1	0.0014	0.0448	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= -10 %	Inhibition of human Prostaglandin G/H synthase 2 at 10 ug/mL expressed as mean percent inhibition of control PGE-2 production	ChEMBL.	9083488
Inhibition (binding)	= -10 %	Inhibition of human Prostaglandin G/H synthase 2 at 10 ug/mL expressed as mean percent inhibition of control PGE-2 production	ChEMBL.	9083488
Inhibition (binding)	= 3 %	Inhibition of human Prostaglandin G/H synthase 2 at 1 ug/mL expressed as mean percent inhibition of control PGE-2 production	ChEMBL.	9083488
Inhibition (binding)	= 3 %	Inhibition of human Prostaglandin G/H synthase 2 at 1 ug/mL expressed as mean percent inhibition of control PGE-2 production	ChEMBL.	9083488
Inhibition (binding)	= 5 %	Inhibition of human Prostaglandin G/H synthase 2 at 0.1 ug/mL expressed as mean percent inhibition of control PGE-2 production	ChEMBL.	9083488
Inhibition (binding)	= 5 %	Inhibition of human Prostaglandin G/H synthase 2 at 0.1 ug/mL expressed as mean percent inhibition of control PGE-2 production	ChEMBL.	9083488
Inhibition (binding)	= 30 %	Inhibition of human Prostaglandin G/H synthase 1 at 0.1 ug/mL expressed as mean percent inhibition of control PGE-2 production	ChEMBL.	9083488
Inhibition (binding)	= 30 %	Inhibition of human Prostaglandin G/H synthase 1 at 0.1 ug/mL expressed as mean percent inhibition of control PGE-2 production	ChEMBL.	9083488
Inhibition (binding)	= 51 %	Inhibition of human Prostaglandin G/H synthase 1 at 10 ug/mL expressed as mean percent inhibition of control PGE-2 production	ChEMBL.	9083488
Inhibition (binding)	= 51 %	Inhibition of human Prostaglandin G/H synthase 1 at 10 ug/mL expressed as mean percent inhibition of control PGE-2 production	ChEMBL.	9083488
Inhibition (binding)	= 52 %	Inhibition of human Prostaglandin G/H synthase 1 at 1 ug/mL expressed as mean percent inhibition of control PGE-2 production	ChEMBL.	9083488
Inhibition (binding)	= 52 %	Inhibition of human Prostaglandin G/H synthase 1 at 1 ug/mL expressed as mean percent inhibition of control PGE-2 production	ChEMBL.	9083488

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: CHEMBL174889

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 308533