TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 346.484 | Formula: C20H26O3S
H donors: 1 H acceptors: 2 LogP: 4.28 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CCC/C=C\CC1C2CCC(C1CSc1ccccc1)O2
InChi: 1S/C20H26O3S/c21-20(22)11-7-2-1-6-10-16-17(19-13-12-18(16)23-19)14-24-15-8-4-3-5-9-15/h1,3-6,8-9,16-19H,2,7,10-14H2,(H,21,22)/b6-1-
InChiKey: YCXQNGMXTLSCRF-BHQIHCQQSA-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	thromboxane A2 receptor	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
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0015	0.0069	0.0155
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0059	0.1014	0.1002
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0494	0.0482
Brugia malayi	Pre-SET motif family protein	0.0203	0.4113	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0364	0.155
Loa Loa (eye worm)	hypothetical protein	0.0013	0.001	0.0025
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0494	0.0482
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0494	0.1201
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0699	0.3021
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0494	0.1201
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0015	0.0069	0.0584
Echinococcus granulosus	lamin	0.0026	0.0304	0.2925
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0494	0.1201
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0094	0.1754	0.1743
Echinococcus granulosus	lamin dm0	0.0026	0.0304	0.2925
Entamoeba histolytica	hypothetical protein	0.0035	0.0493	0.5
Onchocerca volvulus		0.0035	0.0494	0.0431
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.1014	1
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0304	0.1283
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0224	0.4574	0.4567
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.0364	0.3529
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0494	0.1322
Entamoeba histolytica	hypothetical protein	0.0035	0.0493	0.5
Brugia malayi	Isocitrate dehydrogenase	0.0015	0.0069	0.0138
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0494	0.2119
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0013	0.0012	0.5
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0304	0.0739
Echinococcus granulosus	thioredoxin glutathione reductase	0.0037	0.0543	0.5307
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0494	0.1023
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0494	0.1023
Schistosoma mansoni	lamin	0.0026	0.0304	0.1283
Loa Loa (eye worm)	thioredoxin reductase	0.0037	0.0532	0.1294
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0013	0.0012	0.002
Entamoeba histolytica	hypothetical protein	0.0035	0.0493	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0494	0.1023
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.0494	0.0482
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0203	0.4113	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.0494	0.0482
Leishmania major	polypeptide deformylase-like protein, putative	0.0182	0.3653	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0094	0.1754	0.1743
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0364	0.3529
Onchocerca volvulus		0.0035	0.0494	0.0431
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0494	0.1174
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0084	0.1551	0.1541
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0494	0.4819
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0094	0.1754	0.1325
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0015	0.0069	0.0584
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0699	0.1673
Brugia malayi	beta-lactamase family protein	0.0035	0.0494	0.1174
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0364	0.0353
Trypanosoma brucei	Peptide deformylase 2	0.0182	0.3653	1
Echinococcus multilocularis	isocitrate dehydrogenase	0.0015	0.0069	0.0584
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0494	0.1322
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0304	0.0739
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0699	0.3021
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0494	0.1322
Schistosoma mansoni	lamin	0.0026	0.0304	0.1283
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0494	0.0482
Leishmania major	trypanothione reductase	0.0037	0.0532	0.1428
Onchocerca volvulus		0.0029	0.0364	0.0137
Brugia malayi	Pre-SET motif family protein	0.0029	0.0364	0.0859
Toxoplasma gondii	isocitrate dehydrogenase	0.0015	0.0069	0.0057
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.004	0.0098
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.1014	0.4407
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.0494	0.0482
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0494	0.0482
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0494	0.1023
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.0494	0.0482
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0015	0.0069	0.0155
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0304	0.0739
Echinococcus multilocularis	lamin	0.0026	0.0304	0.2925
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0494	0.1201
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.1014	0.1002
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0493	0.4813
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0699	0.3021
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0699	0.686
Brugia malayi	intermediate filament protein	0.0026	0.0304	0.0711
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0084	0.1551	0.1541
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0494	0.1201
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0341	0.3299
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.0494	0.0482
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0699	0.686
Echinococcus multilocularis	lamin dm0	0.0026	0.0304	0.2925
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0182	0.3653	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.0494	0.0482
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0493	0.4813
Mycobacterium leprae	PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE)	0.0476	1	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0037	0.0543	0.5307
Trypanosoma cruzi	trypanothione reductase, putative	0.0037	0.0532	0.1428
Plasmodium vivax	thioredoxin reductase, putative	0.0037	0.0532	0.052
Toxoplasma gondii	ABC1 family protein	0.0035	0.0494	0.0482
Brugia malayi	glutathione reductase	0.0037	0.0532	0.1268
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0015	0.0069	0.0155
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0013	0.0012	0.002
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0304	0.0711
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0364	0.155
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0364	0.155
Mycobacterium tuberculosis	Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase)	0.0476	1	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.1014	0.1002
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0037	0.0532	0.052
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.1014	0.1002
Echinococcus multilocularis	musashi	0.0026	0.0304	0.2925
Brugia malayi	hypothetical protein	0.012	0.2313	0.561
Loa Loa (eye worm)	hypothetical protein	0.012	0.2313	0.5623
Plasmodium vivax	glutathione reductase, putative	0.0037	0.0532	0.052
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0015	0.0069	0.0057
Plasmodium vivax	peptide deformylase, putative	0.0476	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0699	0.686
Plasmodium falciparum	glutathione reductase	0.0037	0.0532	0.052
Onchocerca volvulus	Huntingtin homolog	0.012	0.2313	0.4552
Brugia malayi	isocitrate dehydrogenase	0.0015	0.0069	0.0138
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.1014	0.275
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0182	0.3653	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0293	0.0713
Brugia malayi	Thioredoxin reductase	0.0037	0.0532	0.1268
Onchocerca volvulus		0.0035	0.0494	0.0431
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0494	0.1201
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.1014	0.1002
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0494	0.2119
Brugia malayi	cytoplasmic intermediate filament protein	0.0014	0.004	0.0069
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0084	0.1551	0.1541
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0494	0.1201
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0494	0.4819
Mycobacterium tuberculosis	Probable dehydrogenase	0.0084	0.1551	0.1541
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0494	0.0482
Entamoeba histolytica	hypothetical protein	0.0035	0.0493	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0364	0.155
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0494	0.0482
Plasmodium falciparum	thioredoxin reductase	0.0037	0.0532	0.052
Brugia malayi	beta-lactamase	0.0035	0.0494	0.1174
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0015	0.0069	0.0057
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0015	0.0069	0.0584
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0182	0.3653	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0364	0.0886
Brugia malayi	beta-lactamase family protein	0.0035	0.0494	0.1174
Trichomonas vaginalis	set domain proteins, putative	0.0231	0.4718	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0494	0.0482
Schistosoma mansoni	hypothetical protein	0.0035	0.0493	0.2117
Echinococcus granulosus	intermediate filament protein	0.0026	0.0304	0.2925
Plasmodium falciparum	peptide deformylase	0.0476	1	1
Treponema pallidum	polypeptide deformylase (def)	0.0476	1	1
Toxoplasma gondii	thioredoxin reductase	0.0037	0.0532	0.052
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0015	0.0069	0.0155
Mycobacterium ulcerans	peptide deformylase	0.0476	1	1
Toxoplasma gondii	hypothetical protein	0.0476	1	1
Loa Loa (eye worm)	hypothetical protein	0.012	0.2313	0.5623
Mycobacterium tuberculosis	Probable reductase	0.0084	0.1551	0.1541
Leishmania major	hypothetical protein, conserved	0.0035	0.0494	0.1322
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.1014	1
Loa Loa (eye worm)	glutathione reductase	0.0037	0.0532	0.1294
Toxoplasma gondii	isocitrate dehydrogenase	0.0015	0.0069	0.0057
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0015	0.0069	0.0057
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0084	0.1551	0.1541
Trichomonas vaginalis	esterase, putative	0.0035	0.0494	0.1023
Mycobacterium ulcerans	lipase LipD	0.0035	0.0494	0.0482
Trypanosoma brucei	trypanothione reductase	0.0037	0.0532	0.1428
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.1014	0.4407
Wolbachia endosymbiont of Brugia malayi	peptide deformylase	0.0476	1	1
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0084	0.1551	0.1112
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0494	0.1023
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0015	0.0069	0.0249
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0182	0.3653	1
Plasmodium vivax	SET domain protein, putative	0.0029	0.0364	0.0353
Onchocerca volvulus		0.0231	0.4718	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0094	0.1754	0.1743
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0699	0.686
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0494	0.1201
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0364	0.3529
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0015	0.0069	0.0584
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0494	0.0482
Trypanosoma brucei	Polypeptide deformylase 1	0.0182	0.3653	1
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0493	0.2117
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0015	0.0069	0.0584
Brugia malayi	hypothetical protein	0.0035	0.0493	0.1173
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.0494	0.0482
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0699	0.1698
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0015	0.0069	0.0168
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0015	0.0069	0.0155
Onchocerca volvulus	Huntingtin homolog	0.012	0.2313	0.4552

Activities

Activity type	Activity value	Assay description	Source	Reference
A50 (functional)	= 0.8 uM	Concentration of the compound required to elicit 50% of the maximal contraction of rat stomach strip	ChEMBL.	2523485
I50 (functional)	= 13 uM	In vitro evaluation of the compound for arachidonic acid induced platelet aggregation of human platelet-rich plasma	ChEMBL.	2523485
IC50 (functional)	= 13 uM	In vitro evaluation of the compound for arachidonic acid induced platelet aggregation of human platelet-rich plasma	ChEMBL.	2523485

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: CHEMBL176190

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 311671