TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 494.344 | Formula: C22H17Cl2NO6S
H donors: 2 H acceptors: 5 LogP: 5.03 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1C(=O)c1ccccc1NS(=O)(=O)c1ccc(cc1Cl)Cl)CC(=O)O
InChi: 1S/C22H17Cl2NO6S/c1-31-19-8-6-13(11-21(26)27)10-16(19)22(28)15-4-2-3-5-18(15)25-32(29,30)20-9-7-14(23)12-17(20)24/h2-10,12,25H,11H2,1H3,(H,26,27)
InChiKey: RLMRNLMNEJJASD-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
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0251	0.1268	0.1268
Trichomonas vaginalis	conserved hypothetical protein	0.008	0.016	0.0545
Echinococcus granulosus	PHD finger protein rhinoceros	0.0059	0.003	0.003
Loa Loa (eye worm)	jmjC domain-containing protein	0.0129	0.0477	0.0449
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0084	0.0189	0.0159
Trichomonas vaginalis	chromobox protein, putative	0.0142	0.0562	0.2008
Echinococcus granulosus	lysine specific demethylase 5A	0.0129	0.0477	0.0477
Trichomonas vaginalis	set domain proteins, putative	0.0482	0.2759	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0061	0.0039	0.0009
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0061	0.0039	0.0009
Treponema pallidum	fructose-bisphosphate aldolase	0.0312	0.1662	1
Trypanosoma cruzi	serine peptidase, Clan SC, Family S10, putative	0.1604	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0039	0.0009
Brugia malayi	jmjC domain containing protein	0.0129	0.0477	0.0449
Trypanosoma brucei	serine peptidase, Clan SC, Family S10	0.1604	1	0.5
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0312	0.1662	0.5
Echinococcus multilocularis	jumonji domain containing protein	0.0083	0.018	0.018
Onchocerca volvulus		0.0482	0.2759	0.2737
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0059	0.003	0.003
Onchocerca volvulus		0.0062	0.0049	0.0019
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.0065	0.0036
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0084	0.0186	0.2944
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0424	0.2381	0.2359
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0153	0.0631	1
Echinococcus granulosus	jumonji domain containing protein	0.0083	0.018	0.018
Schistosoma mansoni	chromobox protein	0.0142	0.0562	0.0534
Trichomonas vaginalis	chromobox protein, putative	0.0086	0.0199	0.0687
Schistosoma mansoni	peptidase Clp (S14 family)	0.0084	0.0186	0.0157
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0312	0.1662	0.6011
Toxoplasma gondii	aldehyde dehydrogenase	0.0065	0.0065	0.2285
Loa Loa (eye worm)	hypothetical protein	0.1604	1	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0065	0.0065	0.0065
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0312	0.1662	0.6011
Brugia malayi	jmjC domain containing protein	0.0251	0.1268	0.1242
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0084	0.0186	1
Echinococcus granulosus	chromobox protein 1	0.0142	0.0562	0.0562
Echinococcus granulosus	peregrin	0.0059	0.003	0.003
Schistosoma mansoni	jumonji domain containing protein	0.0211	0.101	0.0984
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.0065	0.0036
Loa Loa (eye worm)	heterochromatin protein 1	0.0142	0.0562	0.0534
Echinococcus multilocularis	lysosomal protective protein	0.1604	1	1
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0065	0.0065	0.1034
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0061	0.0039	0.0586
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0084	0.0186	0.5
Schistosoma mansoni	lysosomal protective protein precursor (cathepsin A) (carboxypeptidase	0.0159	0.067	0.0642
Echinococcus granulosus	chromobox protein 1	0.0142	0.0562	0.0562
Trypanosoma brucei	serine peptidase, Clan SC, Family S10	0.1604	1	0.5
Plasmodium vivax	SET domain protein, putative	0.0061	0.0039	0.0586
Echinococcus multilocularis	family S10 non peptidase ue (S10 family)	0.1446	0.8977	0.8977
Echinococcus granulosus	family S10 non peptidase ue S10 family	0.1446	0.8977	0.8977
Echinococcus multilocularis	peregrin	0.0059	0.003	0.003
Giardia lamblia	Fructose-bisphosphate aldolase	0.0312	0.1662	1
Trypanosoma cruzi	serine carboxypeptidase (CBP1), putative	0.1604	1	0.5
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0129	0.0477	0.0449
Schistosoma mansoni	family S10 unassigned peptidase (S10 family)	0.1604	1	1
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0186	0.0157
Echinococcus granulosus	lysosomal protective protein	0.1604	1	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0084	0.0186	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0061	0.0039	0.0039
Brugia malayi	chromobox protein homolog 3	0.008	0.016	0.013
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0065	0.0065	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0049	0.0019
Onchocerca volvulus	Uncharacterized serine carboxypeptidase homolog	0.1604	1	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0251	0.1268	0.1268
Trichomonas vaginalis	chromobox protein, putative	0.0086	0.0199	0.0687
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0312	0.1662	0.6011
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0084	0.0186	1
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0084	0.0186	1
Trypanosoma cruzi	serine peptidase, Clan SC, Family S10, putative	0.1604	1	0.5
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0061	0.0039	0.0039
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0312	0.1662	0.6011
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0061	0.0039	0.0009
Brugia malayi	Probable ClpP-like protease	0.0084	0.0186	0.0157
Brugia malayi	Heterochromatin protein 1	0.0142	0.0562	0.0534
Brugia malayi	Pre-SET motif family protein	0.0061	0.0039	0.0009
Echinococcus multilocularis	lysine specific demethylase 5A	0.0129	0.0477	0.0477
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0084	0.0186	0.0186
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0312	0.1662	0.6011
Loa Loa (eye worm)	hypothetical protein	0.008	0.016	0.013
Loa Loa (eye worm)	hypothetical protein	0.0117	0.0401	0.0373
Trypanosoma cruzi	serine carboxypeptidase (CBP1), putative	0.1604	1	0.5
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0153	0.0631	1
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0153	0.0631	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0129	0.0477	0.0449
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0084	0.0186	0.213
Trichomonas vaginalis	conserved hypothetical protein	0.008	0.016	0.0545
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0312	0.1662	0.5
Schistosoma mansoni	chromobox protein	0.0142	0.0562	0.0534
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0312	0.1662	0.6011
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0084	0.0186	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0312	0.1662	0.6011
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0084	0.0186	0.5
Echinococcus multilocularis	chromobox protein 1	0.0142	0.0562	0.0562
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0084	0.0186	0.213
Trypanosoma brucei	serine peptidase, Clan SC, Family S10	0.1604	1	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0312	0.1662	0.6011
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0059	0.0024	0.0024
Echinococcus multilocularis	chromobox protein 1	0.0142	0.0562	0.0562
Brugia malayi	Pre-SET motif family protein	0.0424	0.2381	0.2359
Leishmania major	serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10	0.1604	1	1
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0084	0.0186	0.0186
Onchocerca volvulus		0.0084	0.0189	0.0159
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0086	0.0199	0.017
Loa Loa (eye worm)	jmjC domain-containing protein	0.0123	0.0437	0.0409
Echinococcus granulosus	histone lysine methyltransferase setb	0.0061	0.0039	0.0039
Trichomonas vaginalis	chromobox protein, putative	0.0142	0.0562	0.2008
Schistosoma mansoni	family S10 non-peptidase homologue (S10 family)	0.1604	1	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.008	0.016	0.013

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.14 uM	Displacement of [3H]-PGH2 from human CRTH2 receptor expressed in HEK293 cells by scintillation counting in presence of buffer containing 0.5% BSA	ChEMBL.	24900341

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: CHEMBL2011448

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 1637898