TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 458.958 | Formula: C23H23ClN2O4S
H donors: 2 H acceptors: 5 LogP: 3.91 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CCc1ccc(c(c1)CCc1cccnc1)CNS(=O)(=O)c1ccc(cc1)Cl
InChi: 1S/C23H23ClN2O4S/c24-21-8-10-22(11-9-21)31(29,30)26-16-20-7-3-17(5-12-23(27)28)14-19(20)6-4-18-2-1-13-25-15-18/h1-3,7-11,13-15,26H,4-6,12,16H2,(H,27,28)
InChiKey: INTZBICSAWGVSQ-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	thromboxane A synthase 1 (platelet)	Starlite/ChEMBL	No 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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma brucei	cytochrome P450, putative	thromboxane A synthase 1 (platelet)	534 aa	498 aa	21.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	GPCR, family 2	0.0031	0.0256	0.0256
Entamoeba histolytica	hypothetical protein	0.0035	0.0311	1
Brugia malayi	Isocitrate dehydrogenase	0.0015	0.0059	0.0426
Trichomonas vaginalis	ABC transporter, putative	0.0011	0.0002	0.5
Schistosoma mansoni	hypothetical protein	0.0066	0.0714	0.36
Schistosoma mansoni	hypothetical protein	0.0165	0.198	1
Brugia malayi	hypothetical protein	0.0035	0.0311	0.2291
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.1354	1
Schistosoma mansoni	hypothetical protein	0.0011	0.0003	0.0007
Toxoplasma gondii	1,3-beta-glucan synthase component protein	0.0419	0.5236	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0011	0.0002	0.0008
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0015	0.0059	0.3289
Echinococcus granulosus	geminin	0.0165	0.198	1
Brugia malayi	MH2 domain containing protein	0.0116	0.1354	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0002	0.5
Echinococcus multilocularis	geminin	0.0165	0.198	0.198
Schistosoma mansoni	hypothetical protein	0.0165	0.198	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.0002	0.5
Trichomonas vaginalis	abcb9, putative	0.0011	0.0002	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0097	0.1108	0.8181
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0311	0.0311
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0011	0.0002	0.5
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0015	0.0059	0.0291
Brugia malayi	Latrophilin receptor protein 2	0.0031	0.0256	0.1882
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.0002	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0177	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0031	0.0256	0.1293
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0177	1
Schistosoma mansoni	hypothetical protein	0.0035	0.0311	0.1566
Toxoplasma gondii	isocitrate dehydrogenase	0.0015	0.0059	0.011
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0015	0.0059	0.3289
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0177	0.1305
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0002	0.5
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0011	0.0002	0.0011
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0002	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.0002	0.5
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0015	0.0059	0.0059
Entamoeba histolytica	hypothetical protein	0.0035	0.0311	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0177	1
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0011	0.0003	0.0015
Onchocerca volvulus		0.0011	0.0002	0.5
Echinococcus multilocularis	multidrug resistance protein 1	0.0011	0.0002	0.0002
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.0002	0.0002
Trichomonas vaginalis	ABC transporter, putative	0.0011	0.0002	0.5
Brugia malayi	isocitrate dehydrogenase	0.0015	0.0059	0.0426
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0002	0.5
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0011	0.0003	0.0003
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0031	0.0256	0.0256
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.0002	0.5
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.0002	0.0002
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.1354	1
Schistosoma mansoni	hypothetical protein	0.0031	0.0256	0.1286
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0031	0.0256	0.1891
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0015	0.0059	0.0437
Schistosoma mansoni	hypothetical protein	0.0031	0.0256	0.1286
Echinococcus granulosus	multidrug resistance protein 1	0.0011	0.0002	0.0008
Trichomonas vaginalis	abcb9, putative	0.0011	0.0002	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0031	0.0256	0.1293
Brugia malayi	hypothetical protein	0.0016	0.0065	0.047
Entamoeba histolytica	hypothetical protein	0.0035	0.0311	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.0002	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0097	0.1108	0.8183
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0011	0.0002	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0011	0.0002	0.5
Trichomonas vaginalis	taga, putative	0.0011	0.0002	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0031	0.0256	0.0256
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.0002	0.5
Brugia malayi	hypothetical protein	0.0025	0.0177	0.1296
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0002	0.0011
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0002	0.5
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0011	0.0002	0.0008
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0002	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0011	0.0002	0.5
Echinococcus granulosus	multidrug resistance protein 1	0.0011	0.0002	0.0008
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0015	0.0059	1
Loa Loa (eye worm)	multidrug resistance protein 3	0.0011	0.0002	0.0011
Trichomonas vaginalis	ABC transporter, putative	0.0011	0.0002	0.5
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.0002	0.0002
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.0002	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0177	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0066	0.0714	0.5265
Echinococcus multilocularis	isocitrate dehydrogenase	0.0015	0.0059	0.0059
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0011	0.0002	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0177	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0002	0.5
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0015	0.0059	0.0059
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0311	0.1566
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0015	0.0059	0.0059
Leishmania major	hypothetical protein, conserved	0.0025	0.0177	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0256	0.1891
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0011	0.0002	0.5
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0011	0.0002	0.0008
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0097	0.1108	0.8183
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0011	0.0002	0.5
Toxoplasma gondii	isocitrate dehydrogenase	0.0015	0.0059	0.011
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0311	0.1573
Entamoeba histolytica	hypothetical protein	0.0035	0.0311	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0011	0.0002	0.0008
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0097	0.1108	0.8181
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0011	0.0002	0.5
Echinococcus granulosus	GPCR family 2	0.0031	0.0256	0.1293
Echinococcus granulosus	multidrug resistance protein 1	0.0011	0.0002	0.0008
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0714	0.527
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0011	0.0002	0.5
Schistosoma mansoni	hypothetical protein	0.0031	0.0256	0.1286
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0031	0.0256	0.1882
Schistosoma mansoni	hypothetical protein	0.0031	0.0256	0.1286
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0015	0.0059	0.0059
Trichomonas vaginalis	abcb9, putative	0.0011	0.0002	0.5
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0002	0.0011
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0015	0.0059	0.3289
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0177	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0011	0.0002	0.5
Trichomonas vaginalis	ABC transporter, putative	0.0011	0.0002	0.5
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.0177	0.0335
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0015	0.0059	0.0299
Echinococcus multilocularis	multidrug resistance protein 1	0.0011	0.0002	0.0002
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0011	0.0002	0.0002

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	uM	Inhibitory concentration of the compound against U 46619 induced aggregation of human platelet rich plasma(PRP); ND=No data	ChEMBL.	No reference
IC50 (functional)	0 uM	Inhibitory concentration of the compound against U 46619 induced aggregation of human platelet rich plasma(PRP); ND=No data	ChEMBL.	No reference
IC50 (binding)	= 0.043 uM	Inhibitory concentration of the compound against thromboxane synthase enzyme from human microsomal platelet preparation	ChEMBL.	No reference
IC50 (binding)	= 0.043 uM	Inhibitory concentration of the compound against thromboxane synthase enzyme from human microsomal platelet preparation	ChEMBL.	No reference
IC50 (functional)	= 0.38 uM	Inhibitory concentration of the compound against U 46619 induced aggregation of human washed platelets(WP)	ChEMBL.	No reference
IC50 (functional)	= 0.38 uM	Inhibitory concentration of the compound against U 46619 induced aggregation of human washed platelets(WP)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL43384

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 62096