TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 622.595 | Formula: C22H25F3N6O8S2
H donors: 5 H acceptors: 8 LogP: 1.43 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(F)(F)F.O=C(CC1ON=C(C1)c1ccc(cc1)C(=N)N)NC[C@@H](C(=O)O)NS(=O)(=O)c1sc(nc1C)C
InChi: 1S/C20H24N6O6S2.C2HF3O2/c1-10-20(33-11(2)24-10)34(30,31)26-16(19(28)29)9-23-17(27)8-14-7-15(25-32-14)12-3-5-13(6-4-12)18(21)22;3-2(4,5)1(6)7/h3-6,14,16,26H,7-9H2,1-2H3,(H3,21,22)(H,23,27)(H,28,29);(H,6,7)/t14?,16-;/m0./s1
InChiKey: HYXOVYKVLSJXLM-OIBOYYEISA-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

No curated genes were found associated with this compound

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	Nuclear hormone receptor family member nhr 41	0.005	0.0551	0.1007
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.006	0.0757	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.006	0.0757	1
Loa Loa (eye worm)	hypothetical protein	0.0502	1	1
Echinococcus granulosus	multidrug resistance protein 1	0.0042	0.038	0.063
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.005	0.0551	0.0915
Echinococcus granulosus	multidrug resistance protein 1	0.006	0.0757	0.1256
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.005	0.0551	0.0551
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.006	0.0757	0.0757
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0026	0.0059	0.0098
Echinococcus multilocularis	multidrug resistance protein 1	0.0042	0.038	0.0693
Loa Loa (eye worm)	hypothetical protein	0.005	0.0551	0.0551
Trichomonas vaginalis	ABC transporter, putative	0.006	0.0757	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.005	0.0551	0.0551
Brugia malayi	ABC transporter family protein	0.006	0.0757	0.0757
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.005	0.0551	0.0551
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.006	0.0757	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.006	0.0757	1
Schistosoma mansoni	smdr2	0.006	0.0757	0.1256
Echinococcus multilocularis	FTZ F1 alpha	0.005	0.0551	0.1007
Brugia malayi	steroid hormone receptor	0.005	0.0551	0.0551
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.006	0.0757	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.005	0.0551	0.0915
Entamoeba histolytica	P-glyco protein 6, putative	0.006	0.0757	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.006	0.0757	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.006	0.0757	0.1256
Echinococcus granulosus	multidrug resistance protein 1	0.006	0.0757	0.1256
Schistosoma mansoni	retinoic acid receptor RXR	0.0312	0.6027	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.005	0.0551	0.0915
Leishmania major	p-glycoprotein	0.006	0.0757	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.005	0.0551	0.0915
Trichomonas vaginalis	abcb9, putative	0.006	0.0757	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.006	0.0757	0.1382
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.005	0.0551	0.0551
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.006	0.0757	1
Trichomonas vaginalis	ABC transporter, putative	0.006	0.0757	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.006	0.0757	1
Schistosoma mansoni	RAR-like nuclear receptor	0.005	0.0551	0.0915
Schistosoma mansoni	thyroid hormone receptor	0.005	0.0551	0.0915
Onchocerca volvulus		0.005	0.0551	0.0551
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.005	0.0551	0.0551
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.006	0.0757	0.1256
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.005	0.0551	0.0551
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.005	0.0551	0.0551
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.005	0.0551	0.0551
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.006	0.0757	0.1256
Loa Loa (eye worm)	hypothetical protein	0.005	0.0551	0.0551
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.005	0.0551	0.0551
Plasmodium falciparum	multidrug resistance protein 1	0.006	0.0757	0.5
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.006	0.0757	0.5
Brugia malayi	multidrug resistance protein 3	0.006	0.0757	0.0757
Trichomonas vaginalis	abcb9, putative	0.006	0.0757	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0026	0.0059	0.0059
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.006	0.0757	1
Brugia malayi	hypothetical protein	0.0026	0.0059	0.0059
Brugia malayi	nuclear receptor RXR	0.0026	0.0059	0.0059
Loa Loa (eye worm)	hypothetical protein	0.005	0.0551	0.0551
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.005	0.0551	0.0551
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.005	0.0551	0.0915
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0026	0.0059	0.0108
Entamoeba histolytica	P-glycoprotein-2	0.006	0.0757	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.006	0.0757	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.006	0.0757	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.006	0.0757	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.005	0.0551	0.0551
Echinococcus multilocularis	multidrug resistance protein 1	0.006	0.0757	0.1382
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.006	0.0757	0.1382
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.005	0.0551	0.0551
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0059	0.0059
Schistosoma mansoni	multidrug resistance protein	0.006	0.0757	0.1256
Echinococcus multilocularis	thyroid hormone receptor alpha	0.005	0.0551	0.1007
Schistosoma mansoni	multidrug resistance protein	0.006	0.0757	0.1256
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0059	0.0059
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0059	0.0059
Trichomonas vaginalis	ABC transporter, putative	0.006	0.0757	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.006	0.0757	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0286	0.5476	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.005	0.0551	0.0915
Brugia malayi	nuclear receptor NHR-88	0.005	0.0551	0.0551
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.005	0.0551	0.0915
Trichomonas vaginalis	abcb9, putative	0.006	0.0757	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0026	0.0059	0.0059
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.006	0.0757	1
Echinococcus multilocularis	multidrug resistance protein 1	0.006	0.0757	0.1382
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.005	0.0551	0.0551
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.006	0.0757	1
Entamoeba histolytica	P-glycoprotein-2, putative	0.006	0.0757	0.5
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.006	0.0757	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0312	0.6027	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0757	0.0757
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.006	0.0757	0.1256
Schistosoma mansoni	coup transcription factor	0.005	0.0551	0.0915
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.005	0.0551	0.0915
Echinococcus multilocularis	ATP binding cassette sub family B	0.0059	0.0743	0.1357
Brugia malayi	nuclear hormone receptor	0.005	0.0551	0.0551
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.005	0.0551	0.1007
Trichomonas vaginalis	ABC transporter, putative	0.006	0.0757	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.006	0.0757	1
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.006	0.0757	0.5
Brugia malayi	photoreceptor-specific nuclear receptor	0.005	0.0551	0.0551
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.006	0.0757	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.005	0.0551	0.1007
Onchocerca volvulus	Protein ultraspiracle homolog	0.005	0.0551	0.0551
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0743	0.0743
Entamoeba histolytica	P-glycoprotein-2	0.006	0.0757	0.5
Schistosoma mansoni	nuclear hormone receptor	0.005	0.0551	0.0915
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.006	0.0757	0.1382
Plasmodium vivax	multidrug resistance protein 1, putative	0.006	0.0757	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.005	0.0551	0.0915
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0026	0.0059	0.0098
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.005	0.0551	0.0915
Loa Loa (eye worm)	multidrug resistance protein 3	0.006	0.0757	0.0757
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.006	0.0757	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0059	0.0059
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.005	0.0551	0.0915
Echinococcus granulosus	multidrug resistance protein 1	0.0042	0.038	0.063
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.006	0.0757	0.5
Brugia malayi	hypothetical protein	0.0026	0.0059	0.0059
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.006	0.0757	0.1382
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.006	0.0757	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.005	0.0551	0.0551
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.005	0.0551	0.0551
Loa Loa (eye worm)	hypothetical protein	0.005	0.0551	0.0551
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.006	0.0757	1
Echinococcus granulosus	multidrug resistance protein 1	0.006	0.0757	0.1256
Brugia malayi	Nuclear hormone receptor-like 1	0.005	0.0551	0.0551
Echinococcus multilocularis	ecdysone induced protein 78C	0.005	0.0551	0.1007
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.005	0.0551	0.0551
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.006	0.0757	0.1382
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.006	0.0757	1
Schistosoma mansoni	thyroid hormone receptor	0.005	0.0551	0.0915
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.005	0.0551	0.1007
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0026	0.0059	0.0098
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.005	0.0551	0.0551
Loa Loa (eye worm)	hypothetical protein	0.005	0.0551	0.0551
Echinococcus granulosus	ecdysone induced protein 78C	0.005	0.0551	0.0915
Brugia malayi	Steroid receptor seven-up type 2	0.005	0.0551	0.0551
Entamoeba histolytica	P-glycoprotein-1	0.006	0.0757	0.5
Loa Loa (eye worm)	hypothetical protein	0.005	0.0551	0.0551
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0059	0.0743	0.1233
Loa Loa (eye worm)	steroid hormone receptor	0.005	0.0551	0.0551
Trichomonas vaginalis	taga, putative	0.006	0.0757	1
Entamoeba histolytica	P-glycoprotein 5, putative	0.006	0.0757	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.006	0.0757	1
Onchocerca volvulus	Bile acid receptor homolog	0.0502	1	1
Entamoeba histolytica	P-glycoprotein-5	0.006	0.0757	0.5
Schistosoma mansoni	multidrug resistance protein	0.006	0.0757	0.1256
Loa Loa (eye worm)	hypothetical protein	0.006	0.0757	0.0757
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.005	0.0551	0.0551
Onchocerca volvulus		0.006	0.0757	0.0757
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.005	0.0551	0.0551
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.005	0.0551	0.1007
Loa Loa (eye worm)	hypothetical protein	0.005	0.0551	0.0551
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0059	0.0059
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.005	0.0551	0.0915
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.005	0.0551	0.0551
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.005	0.0551	0.1007
Echinococcus granulosus	FTZ F1 alpha	0.005	0.0551	0.0915
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.006	0.0757	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0026	0.0059	0.0059
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.005	0.0551	0.0915
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.005	0.0551	0.0551

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.036 uM	The compound was tested for their ability to inhibit ADP-stimulated platelet aggregation in human platelet rich plasma	ChEMBL.	10197962
IC50 (functional)	= 0.036 uM	The compound was tested for their ability to inhibit ADP-stimulated platelet aggregation in human platelet rich plasma	ChEMBL.	10197962
Inhibition (functional)	= 8 %	Inhibition of ex vivo platelet aggregation in dogs after 24 hr of administration of iv bolus dose of 0.025 mg/kg	ChEMBL.	10197962
Inhibition (functional)	= 54 %	Compounds having IC50 values less than 100 nM in the PRP assay were assessed for their ability to inhibit ex vivo platelet aggregation in dogs after 5 hr of administration of iv bolus dose of 0.025 mg/kg	ChEMBL.	10197962
Inhibition (functional)	= 82 %	Inhibition of ex vivo cannine platelet aggregation in dogs 1 hr after 0.025 mg/kg i.v. administration.	ChEMBL.	10197962
Inhibition (functional)	= 82 %	Inhibition of ex vivo cannine platelet aggregation in dogs 1 hr after 0.025 mg/kg i.v. administration.	ChEMBL.	10197962

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	10197962

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: CHEMBL17801

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 19373