TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 460.545 | Formula: C26H24N2O4S
H donors: 1 H acceptors: 5 LogP: 4.08 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)Cc1c(nn(c1C)Cc1ccccc1CS(=O)(=O)c1ccccc1)c1ccccc1
InChi: 1S/C26H24N2O4S/c1-19-24(16-25(29)30)26(20-10-4-2-5-11-20)27-28(19)17-21-12-8-9-13-22(21)18-33(31,32)23-14-6-3-7-15-23/h2-15H,16-18H2,1H3,(H,29,30)
InChiKey: SEQHEUASHFEMGK-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	prostaglandin D2 receptor 2	Starlite/ChEMBL	References

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
Loa Loa (eye worm)	RGS-3 protein	0.0247	0.1483	0.1483
Brugia malayi	regulator of G-protein signaling rgs-7	0.0247	0.1483	0.1785
Loa Loa (eye worm)	G protein-coupled receptor kinase 1	0.0974	0.6576	0.6576
Trichomonas vaginalis	conserved hypothetical protein	0.0247	0.1483	1
Toxoplasma gondii	hypothetical protein	0.012	0.0592	1
Brugia malayi	hypothetical protein	0.0247	0.1483	0.1785
Trypanosoma cruzi	serine/threonine-protein kinase NRKB, putative	0.0036	0	0.5
Brugia malayi	A-kinase anchor protein 10, precursor	0.0247	0.1483	0.1785
Echinococcus granulosus	regulator of G protein signaling 7	0.0247	0.1483	0.1483
Trypanosoma cruzi	Serine/threonine-protein kinase NEK17, putative	0.0036	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0247	0.1483	1
Trypanosoma brucei	serine/threonine-protein kinase NrkA	0.0036	0	0.5
Schistosoma mansoni	regulator of G protein signaling	0.0247	0.1483	0.1483
Leishmania major	rac serine-threonine kinase, putative,protein kinase, putative	0.0036	0	0.5
Echinococcus granulosus	G protein coupled receptor kinase 1	0.1215	0.8265	0.8265
Echinococcus granulosus	expressed protein	0.0247	0.1483	0.1483
Trypanosoma brucei	NEK family Serine/threonine-protein kinase, putative	0.0036	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0247	0.1483	0.1483
Trypanosoma cruzi	Protein kinase B	0.0036	0	0.5
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0036	0	0.5
Echinococcus multilocularis	expressed protein	0.0247	0.1483	0.1483
Loa Loa (eye worm)	hypothetical protein	0.0247	0.1483	0.1483
Trichomonas vaginalis	conserved hypothetical protein	0.0247	0.1483	1
Echinococcus granulosus	Regulator of G protein signaling 20	0.0247	0.1483	0.1483
Trypanosoma cruzi	Serine/threonine-protein kinase NEK17, putative	0.0036	0	0.5
Schistosoma mansoni	axis inhibition protein axin	0.0247	0.1483	0.1483
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0036	0	0.5
Echinococcus multilocularis	regulator of G protein signaling 7	0.0247	0.1483	0.1483
Trypanosoma brucei	Serine/threonine-protein kinase NEK21, putative	0.0036	0	0.5
Echinococcus multilocularis	folate receptor beta	0.049	0.3182	0.3182
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.1221	0.8311	1
Onchocerca volvulus		0.0039	0.0019	0.5
Echinococcus granulosus	axis inhibition protein axin	0.0247	0.1483	0.1483
Mycobacterium tuberculosis	Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase)	0.0039	0.0019	0.5
Plasmodium falciparum	calcium-dependent protein kinase 7	0.0036	0	0.5
Echinococcus granulosus	[G-protein-coupledreceptor] kinase	0.0974	0.6576	0.6576
Trypanosoma brucei	protein kinase, putative	0.0036	0	0.5
Schistosoma mansoni	regulator of G protein signaling 3 rgs3	0.0247	0.1483	0.1483
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0247	0.1483	0.1785
Schistosoma mansoni	serine/threonine protein kinase	0.1462	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0247	0.1483	1
Brugia malayi	PXA domain containing protein	0.0247	0.1483	0.1785
Trichomonas vaginalis	conserved hypothetical protein	0.0247	0.1483	1
Echinococcus granulosus	regulator of G protein signaling 7	0.0247	0.1483	0.1483
Echinococcus multilocularis	Regulator of G protein signaling 20	0.0247	0.1483	0.1483
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0247	0.1483	0.1483
Schistosoma mansoni	regulator of G protein signaling	0.0247	0.1483	0.1483
Schistosoma mansoni	regulator of G protein signaling	0.0247	0.1483	0.1483
Echinococcus multilocularis	A kinase anchor protein 10, mitochondrial	0.0247	0.1483	0.1483
Loa Loa (eye worm)	hypothetical protein	0.0247	0.1483	0.1483
Echinococcus granulosus	regulator of G protein signaling 3	0.0247	0.1483	0.1483
Trichomonas vaginalis	regulator of G protein signaling 5, rgs5, putative	0.0247	0.1483	1
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0036	0	0.5
Entamoeba histolytica	hypothetical protein	0.0247	0.1483	1
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0247	0.1483	0.1483
Plasmodium vivax	calcium-dependent protein kinase 7, putative	0.0036	0	0.5
Echinococcus granulosus	regulator of G protein signaling 3	0.0247	0.1483	0.1483
Echinococcus granulosus	folate receptor beta	0.049	0.3182	0.3182
Schistosoma mansoni	regulator of G protein signaling	0.0247	0.1483	0.1483
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0247	0.1483	0.1785
Brugia malayi	PXA domain containing protein	0.0247	0.1483	0.1785
Trichomonas vaginalis	conserved hypothetical protein	0.0247	0.1483	1
Trypanosoma cruzi	NIMA-related kinase, putative	0.0036	0	0.5
Echinococcus granulosus	axis inhibition protein axin	0.0247	0.1483	0.1483
Trypanosoma cruzi	serine/threonine protein kinase, putative	0.0036	0	0.5
Echinococcus multilocularis	regulator of G protein signaling	0.0247	0.1483	0.1483
Echinococcus granulosus	A kinase anchor protein 10 mitochondrial	0.0247	0.1483	0.1483
Brugia malayi	hypothetical protein	0.0247	0.1483	0.1785
Trypanosoma cruzi	Serine/threonine-protein kinase NEK21, putative	0.0036	0	0.5
Trypanosoma cruzi	NIMA-related kinase, putative	0.0036	0	0.5
Trypanosoma brucei	serine/threonine-protein kinase NRKB, putative	0.0036	0	0.5
Echinococcus multilocularis	regulator of G protein signaling 3	0.0247	0.1483	0.1483
Echinococcus multilocularis	G protein coupled receptor kinase 1	0.1215	0.8265	0.8265
Entamoeba histolytica	hypothetical protein	0.0247	0.1483	1
Schistosoma mansoni	serine/threonine protein kinase	0.1462	1	1
Leishmania major	folate/biopterin transporter, putative	0.0036	0	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.1221	0.8311	0.8311
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0247	0.1483	0.1483
Loa Loa (eye worm)	hypothetical protein	0.0247	0.1483	0.1483
Schistosoma mansoni	z-protein (S1r protein)	0.0247	0.1483	0.1483
Trypanosoma cruzi	Serine/threonine-protein kinase NEK21, putative	0.0036	0	0.5
Schistosoma mansoni	axis inhibition protein axin	0.0247	0.1483	0.1483
Loa Loa (eye worm)	AGC/GRK/BARK protein kinase	0.1462	1	1
Echinococcus multilocularis	regulator of G protein signaling 3	0.0247	0.1483	0.1483
Echinococcus multilocularis	beta adrenergic receptor kinase	0.1462	1	1
Wolbachia endosymbiont of Brugia malayi	phosphoribosylamine--glycine ligase	0.0175	0.0976	1
Loa Loa (eye worm)	hypothetical protein	0.0247	0.1483	0.1483
Mycobacterium leprae	PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT	0.0175	0.0976	1
Schistosoma mansoni	regulator of G protein signaling	0.0247	0.1483	0.1483
Echinococcus multilocularis	axis inhibition protein axin	0.0247	0.1483	0.1483
Echinococcus multilocularis	G protein coupled receptor kinase 6	0.0974	0.6576	0.6576
Echinococcus multilocularis	regulator of G protein signaling 7	0.0247	0.1483	0.1483
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.0974	0.6576	0.6576
Mycobacterium ulcerans	phosphoribosylamine--glycine ligase	0.0175	0.0976	1
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.0974	0.6576	0.7912
Brugia malayi	regulator of G-protein signaling egl-10	0.0247	0.1483	0.1785
Leishmania major	protein kinase, putative	0.0036	0	0.5
Loa Loa (eye worm)	PXA domain-containing protein	0.0247	0.1483	0.1483
Echinococcus multilocularis	axis inhibition protein axin	0.0247	0.1483	0.1483
Leishmania major	protein kinase, putative,serine/threonine protein kinase, putative	0.0036	0	0.5
Entamoeba histolytica	hypothetical protein	0.0247	0.1483	1
Leishmania major	serine/threonine-protein kinase a, putative	0.0036	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0247	0.1483	0.1483
Trypanosoma cruzi	NEK family Serine/threonine-protein kinase, putative	0.0036	0	0.5
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.1221	0.8311	0.8311
Leishmania major	protein kinase, putative	0.0036	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 490 nM	Antagonist activity at CRTh2 receptor (unknown origin) overexpressed in CHOK1 cell membranes assessed as inhibition of [35S]-GTPgammaS binding preincubated for 1 hr followed by 50 nM PGD2 and 0.1 nM [35S]-GTPgammaS addition measured after 2 hrs by liquid scintillation counting analysis	ChEMBL.	23601708

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: CHEMBL2387693

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 1778450