TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 392.853 | Formula: C19H17ClO5S
H donors: 1 H acceptors: 4 LogP: 4.27 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCCS(=O)(=O)c1cccc(c1)C#Cc1cc(Cl)ccc1OCC(=O)O
InChi: 1S/C19H17ClO5S/c1-2-10-26(23,24)17-5-3-4-14(11-17)6-7-15-12-16(20)8-9-18(15)25-13-19(21)22/h3-5,8-9,11-12H,2,10,13H2,1H3,(H,21,22)
InChiKey: STRSTNFXQCOCRS-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
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0067	1	1
Trypanosoma brucei	DNA repair and recombination helicase protein PIF7	0.0055	0.7966	1
Brugia malayi	conserved hypotetical protein	0.0032	0.4155	0.3893
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4155	0.4155
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0067	1	1
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0032	0.4155	0.4155
Loa Loa (eye worm)	RecQ helicase	0.0015	0.1451	0.1451
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0067	1	1
Loa Loa (eye worm)	hypothetical protein	0.0067	1	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0067	1	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0032	0.4155	0.3491
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0032	0.4155	0.4155
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0032	0.4155	0.3491
Schistosoma mansoni	thyroid hormone receptor	0.0067	1	1
Schistosoma mansoni	hypothetical protein	0.0013	0.1021	0.0109
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0067	1	1
Schistosoma mansoni	zinc finger protein	0.0032	0.4155	0.3561
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.3584	1
Loa Loa (eye worm)	hypothetical protein	0.0067	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0067	1	1
Loa Loa (eye worm)	DR-78	0.0032	0.4155	0.4155
Trichomonas vaginalis	DNA helicase recq1, putative	0.0015	0.1451	0.1524
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0067	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0035	0.4781	0.4547
Trypanosoma cruzi	cytochrome P450, putative	0.0009	0.043	0.0195
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0067	1	1
Trypanosoma brucei	DNA repair and recombination helicase protein PIF6	0.0055	0.7966	1
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0032	0.4155	0.3561
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.7372	0.7073
Trypanosoma cruzi	cytochrome P450, putative	0.0009	0.043	0.0195
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0067	1	1
Brugia malayi	steroid hormone receptor	0.0067	1	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0032	0.4155	0.3491
Loa Loa (eye worm)	hypothetical protein	0.0067	1	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4155	0.4155
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0032	0.4155	0.3893
Brugia malayi	nuclear receptor NHR-88	0.0032	0.4155	0.3893
Brugia malayi	Bloom's syndrome protein homolog	0.0015	0.1451	0.1067
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4155	0.4155
Loa Loa (eye worm)	hypothetical protein	0.0067	1	1
Loa Loa (eye worm)	hypothetical protein	0.0067	1	1
Giardia lamblia	Rrm3p helicase	0.0055	0.7966	0.5
Brugia malayi	nuclear receptor NHR-67	0.0032	0.4155	0.3893
Trichomonas vaginalis	DNA helicase recq, putative	0.0015	0.1451	0.1524
Loa Loa (eye worm)	hypothetical protein	0.0067	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0067	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0067	1	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0009	0.043	0.043
Loa Loa (eye worm)	hypothetical protein	0.0035	0.4781	0.4781
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0067	1	1
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0055	0.7966	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4155	0.4155
Echinococcus multilocularis	nuclear receptor nhr 48	0.0032	0.4155	0.3491
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4155	0.4155
Schistosoma mansoni	nuclear receptor	0.0032	0.4155	0.3561
Loa Loa (eye worm)	hypothetical protein	0.0035	0.4781	0.4781
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0067	1	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.7372	0.7254
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0032	0.4155	0.3491
Brugia malayi	nuclear hormone receptor family member odr-7	0.0032	0.4155	0.3893
Schistosoma mansoni	nuclear receptor nhr-48	0.0032	0.4155	0.3561
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0035	0.4781	0.4188
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4155	0.4155
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0009	0.043	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.0028	0.3584	1
Schistosoma mansoni	nuclear hormone receptor	0.0032	0.4155	0.3561
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0035	0.4781	0.4251
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0032	0.4155	0.3491
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0067	1	1
Echinococcus granulosus	FTZ F1 alpha	0.0067	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.7372	0.7105
Loa Loa (eye worm)	hypothetical protein	0.0035	0.4781	0.4781
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0055	0.7966	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0032	0.4155	0.3491
Schistosoma mansoni	coup transcription factor	0.0067	1	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0035	0.4781	0.4781
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.7372	0.7105
Brugia malayi	ecdysone receptor	0.0032	0.4155	0.3893
Echinococcus multilocularis	bloom syndrome protein	0.0015	0.1451	0.0479
Loa Loa (eye worm)	steroid hormone receptor	0.0067	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0035	0.4781	0.4547
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0055	0.7966	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0067	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0067	1	1
Brugia malayi	nuclear hormone receptor	0.0067	1	1
Onchocerca volvulus	Bile acid receptor homolog	0.0067	1	1
Entamoeba histolytica	DNA repair and recombination protein, putative	0.0055	0.7966	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0067	1	1
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0032	0.4155	0.3893
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0067	1	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0067	1	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4155	0.4155
Schistosoma mansoni	nuclear receptor	0.0032	0.4155	0.3561
Loa Loa (eye worm)	hypothetical protein	0.0067	1	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0028	0.3584	0.43
Onchocerca volvulus		0.0067	1	1
Echinococcus granulosus	nuclear receptor nhr 48	0.0032	0.4155	0.3491
Brugia malayi	hypothetical protein	0.0035	0.4781	0.4547
Schistosoma mansoni	nuclear hormone receptor	0.0067	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0067	1	1
Loa Loa (eye worm)	hypothetical protein	0.0067	1	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0035	0.4781	0.4188
Leishmania major	hypothetical protein, conserved	0.0028	0.3584	0.43
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0067	1	1
Echinococcus granulosus	thyroid hormone receptor alpha	0.0032	0.4155	0.3491
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.7372	0.7073
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4155	0.4155
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0067	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0032	0.4155	0.3491
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0942	0.0942
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4155	0.4155
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4155	0.4155
Toxoplasma gondii	LsmAD domain-containing protein	0.0028	0.3584	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.4781	0.4781
Brugia malayi	tailless protein	0.0032	0.4155	0.3893
Loa Loa (eye worm)	hypothetical protein	0.0028	0.3584	0.3584
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF6, putative	0.0055	0.7966	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4155	0.4155
Trichomonas vaginalis	conserved hypothetical protein	0.0055	0.7966	1
Trypanosoma brucei	cytochrome P450, putative	0.0009	0.043	0.0195
Schistosoma mansoni	thyroid hormone receptor	0.0067	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0067	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0067	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0067	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.7372	0.7073
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.7372	0.7105
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0067	1	1
Entamoeba histolytica	hypothetical protein, conserved	0.0055	0.7966	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0067	1	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0067	1	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0067	1	1
Brugia malayi	hypothetical protein	0.0028	0.3584	0.3296
Echinococcus granulosus	bloom syndrome protein	0.0015	0.1451	0.0479
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.7372	0.7372
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0067	1	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0032	0.4155	0.3491
Plasmodium vivax	ataxin-2 like protein, putative	0.0028	0.3584	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0067	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0032	0.4155	0.3561
Echinococcus granulosus	ecdysone induced protein 78C	0.0067	1	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0067	1	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0067	1	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.4781	0.4781
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.3584	0.43
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0035	0.4781	0.4251
Brugia malayi	hypothetical protein	0.0018	0.1937	0.1575
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0067	1	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0028	0.3584	0.43
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0067	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0067	1	1
Brugia malayi	hypothetical protein	0.0035	0.4781	0.4547
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0067	1	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4155	0.4155
Brugia malayi	Nuclear hormone receptor E75	0.0032	0.4155	0.3893
Brugia malayi	Nuclear hormone receptor E75	0.0032	0.4155	0.3893
Loa Loa (eye worm)	hypothetical protein	0.0032	0.4155	0.4155
Loa Loa (eye worm)	cytochrome P450 family protein	0.0009	0.043	0.043
Brugia malayi	hypothetical protein	0.0032	0.4155	0.3893
Echinococcus granulosus	ATP dependent DNA helicase PIF1	0.0055	0.7966	0.7734
Brugia malayi	nuclear receptor RXR	0.0032	0.4155	0.3893
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0067	1	1
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0032	0.4155	0.3491
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0067	1	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0067	1	1
Loa Loa (eye worm)	CYP4Cod1	0.0009	0.043	0.043
Loa Loa (eye worm)	nuclear hormone receptor	0.0032	0.4155	0.4155
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0067	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.7372	0.7073
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0067	1	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0067	1	1
Echinococcus multilocularis	ATP dependent DNA helicase PIF1	0.0055	0.7966	0.7734
Brugia malayi	nuclear receptor RXR	0.0035	0.4781	0.4547
Brugia malayi	orphan nuclear receptor NR2E1	0.0032	0.4155	0.3893
Brugia malayi	hypothetical protein	0.0032	0.4155	0.3893
Brugia malayi	Steroid receptor seven-up type 2	0.0067	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0067	1	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0067	1	1
Leishmania major	cytochrome p450-like protein	0.0009	0.043	0.0195
Brugia malayi	nuclear receptor NHR-88	0.0067	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0067	1	1
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0032	0.4155	0.3561
Brugia malayi	nuclear hormone receptor	0.0032	0.4155	0.3893
Echinococcus multilocularis	FTZ F1 alpha	0.0067	1	1
Schistosoma mansoni	hypothetical protein	0.0055	0.7966	0.7759
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0067	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0067	1	1
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0055	0.7966	1

Activities

Activity type	Activity value	Assay description	Source	Reference
AUC (ADMET)	= 5758 ng.hr/ml	AUC in BALB/c mouse at 5 mg/kg, po	ChEMBL.	21916510
CL (ADMET)	= 0.3 L/kg/hr	Clearance in BALB/c mouse at 5 mg/kg, po by LC/MS/MS analysis	ChEMBL.	21916510
F (ADMET)	= 37 %	Oral bioavailability in BALB/c mouse at 5 mg/kg by LC/MS/MS analysis	ChEMBL.	21916510
Fu (ADMET)	= 0.8 %	Fraction unbound in human plasma	ChEMBL.	21916510
Fu (ADMET)	= 2.4 %	Fraction unbound in mouse plasma	ChEMBL.	21916510
IC50 (functional)	= 750 nM	Antagonist activity at CRTH2 in human blood cells assessed as inhibition of PGD2-induced eosinophil cell shape change after 10 mins by flow cytometry	ChEMBL.	21916510
Ki (binding)	= 9 nM	Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting	ChEMBL.	21916510
Papp (ADMET)	= 11.8 10'-6 cm/s	Apparent permeability across human Caco2 cells at 1 uM after 2 hrs by LC/MS/MS analysis	ChEMBL.	21916510
T1/2 (ADMET)	= 2.2 hr	Half life in BALB/c mouse at 1 mg/kg, iv and 5 mg/kg, po by LC/MS/MS analysis	ChEMBL.	21916510

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: CHEMBL1917575

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 1575892