TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 469.509 | Formula: C22H16FN3O4S2
H donors: 1 H acceptors: 4 LogP: 4.91 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CN1C(=S)S/C(=C\c2c(C)nn(c2Oc2ccc(cc2)F)c2ccccc2)/C1=O
InChi: 1S/C22H16FN3O4S2/c1-13-17(11-18-20(29)25(12-19(27)28)22(31)32-18)21(30-16-9-7-14(23)8-10-16)26(24-13)15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,27,28)/b18-11-
InChiKey: UUPMUTLHQBWJTD-WQRHYEAKSA-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 granulosus	multidrug resistance protein 1	0.0032	0.0981	0.0981
Plasmodium falciparum	cysteine repeat modular protein 1	0.003	0.0884	0.113
Trichomonas vaginalis	abcb9, putative	0.0032	0.0981	0.0815
Echinococcus multilocularis	multidrug resistance protein 1	0.0032	0.0981	0.0981
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0139	0.7813	1
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0016	0.0002	0.0002
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0032	0.0981	0.0815
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0032	0.0981	0.0815
Leishmania major	proteasome beta 5 subunit, putative	0.0139	0.7813	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0032	0.0981	0.0815
Brugia malayi	ABC transporter family protein	0.0032	0.0981	0.1256
Plasmodium vivax	multidrug resistance protein 1, putative	0.0032	0.0981	0.1254
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0032	0.0981	0.0815
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.0002	0.0002
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0016	0.0002	0.0002
Toxoplasma gondii	LsmAD domain-containing protein	0.0026	0.0614	0.0784
Brugia malayi	isocitrate dehydrogenase	0.0016	0.0002	0.0002
Entamoeba histolytica	hypothetical protein	0.0037	0.1315	0.0488
Schistosoma mansoni	hypothetical protein	0.003	0.0884	0.0884
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0139	0.7813	1
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0139	0.7813	1
Trichomonas vaginalis	ABC transporter, putative	0.0032	0.0981	0.0815
Giardia lamblia	Proteasome subunit beta type 5 precursor	0.0139	0.7813	0.5
Echinococcus granulosus	multidrug resistance protein 1	0.0022	0.0375	0.0375
Schistosoma mansoni	hypothetical protein	0.0035	0.1191	0.1191
Trichomonas vaginalis	ABC transporter, putative	0.0032	0.0981	0.0815
Schistosoma mansoni	smdr2	0.0032	0.0981	0.0981
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.1191	0.1525
Echinococcus granulosus	multidrug resistance protein 1	0.0032	0.0981	0.0981
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0032	0.0981	0.0981
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.003	0.0884	0.113
Mycobacterium leprae	proteasome (beta subunit) PrcB	0.0139	0.7813	0.5
Echinococcus multilocularis	multidrug resistance protein 1	0.0032	0.0981	0.0981
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0032	0.0981	0.0815
Mycobacterium ulcerans	proteasome PrcB	0.0139	0.7813	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0032	0.0981	0.0815
Brugia malayi	multidrug resistance protein 3	0.0032	0.0981	0.1256
Schistosoma mansoni	hypothetical protein	0.0037	0.1315	0.1315
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.1315	0.1315
Entamoeba histolytica	hypothetical protein	0.0037	0.1315	0.0488
Entamoeba histolytica	proteasome subunit beta type 5 precursor, putative	0.0139	0.7813	1
Trypanosoma cruzi	hypothetical protein, conserved	0.003	0.0884	0.113
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0032	0.0981	0.0815
Plasmodium falciparum	proteasome subunit beta type-5	0.0139	0.7813	1
Leishmania major	hypothetical protein, conserved	0.0026	0.0614	0.0784
Echinococcus multilocularis	multidrug resistance protein 1	0.0022	0.0375	0.0375
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0032	0.0981	0.0815
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.2218	0.2838
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0002	0.0002
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0614	0.0784
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0032	0.0981	0.0981
Echinococcus multilocularis	tissue type plasminogen activator	0.003	0.0884	0.0884
Toxoplasma gondii	kringle domain-containing protein	0.003	0.0884	0.113
Echinococcus multilocularis	isocitrate dehydrogenase	0.0016	0.0002	0.0002
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.1315	0.1315
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0032	0.0981	0.0815
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0614	0.0784
Loa Loa (eye worm)	hypothetical protein	0.003	0.0884	0.1132
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.2218	0.2838
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.0002	0.0002
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0002	0.0002
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.0002	0.0002
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0032	0.0981	0.0815
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0981	0.1256
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0981	0.1256
Echinococcus granulosus	tissue type plasminogen activator	0.003	0.0884	0.0884
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0614	0.0784
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.0614	0.0784
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1191	0.1525
Trichomonas vaginalis	ABC transporter, putative	0.0032	0.0981	0.0815
Onchocerca volvulus		0.0032	0.0981	1
Entamoeba histolytica	hypothetical protein	0.0037	0.1315	0.0488
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0959	0.1228
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0032	0.0981	0.0815
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0032	0.0981	0.0815
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0032	0.0981	0.1256
Trichomonas vaginalis	abcb9, putative	0.0032	0.0981	0.0815
Schistosoma mansoni	proteasome catalytic subunit 3 (T01 family)	0.0139	0.7813	0.7813
Leishmania major	hypothetical protein, conserved	0.003	0.0884	0.113
Loa Loa (eye worm)	hypothetical protein	0.0051	0.2218	0.2838
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0032	0.0981	0.1254
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0614	0.0786
Trypanosoma brucei	proteasome subunit beta type-5, putative	0.0139	0.7813	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0002	0.0002
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0032	0.0981	0.0981
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0032	0.0981	0.0815
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.0614	0.0784
Entamoeba histolytica	hypothetical protein	0.0037	0.1315	0.0488
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.1315	0.1315
Mycobacterium tuberculosis	Proteasome beta subunit PrcB; assembles with alpha subunit PrcA.	0.0139	0.7813	1
Schistosoma mansoni	multidrug resistance protein	0.0032	0.0981	0.0981
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0032	0.0981	0.0981
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0032	0.0981	0.0815
Trichomonas vaginalis	ABC transporter, putative	0.0032	0.0981	0.0815
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0031	0.0959	0.0959
Echinococcus multilocularis	proteasome (prosome, macropain)	0.0139	0.7813	0.7813
Echinococcus granulosus	proteasome prosome macropain	0.0139	0.7813	0.7813
Loa Loa (eye worm)	multidrug resistance protein 3	0.0032	0.0981	0.1256
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0032	0.0981	0.0981
Leishmania major	p-glycoprotein	0.0032	0.0981	0.1254
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0032	0.0981	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.2218	0.2838
Plasmodium vivax	proteasome subunit beta type-5, putative	0.0139	0.7813	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0032	0.0981	0.0981
Brugia malayi	Kringle domain containing protein	0.003	0.0884	0.1132
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0032	0.0981	0.0815
Trichomonas vaginalis	abcb9, putative	0.0032	0.0981	0.0815
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0032	0.0981	0.1254
Brugia malayi	hypothetical protein	0.0017	0.0032	0.0042
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0032	0.0981	0.0981
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0032	0.0981	0.0815
Echinococcus granulosus	multidrug resistance protein 1	0.0032	0.0981	0.0981
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0614	0.0784
Plasmodium falciparum	multidrug resistance protein 1	0.0032	0.0981	0.1254
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0032	0.0981	0.0815
Brugia malayi	Protein kinase domain containing protein	0.003	0.0884	0.1132
Brugia malayi	hypothetical protein	0.0026	0.0614	0.0786
Schistosoma mansoni	multidrug resistance protein	0.0032	0.0981	0.0981
Loa Loa (eye worm)	TK/ROR protein kinase	0.003	0.0884	0.1132
Echinococcus granulosus	multidrug resistance protein 1	0.0022	0.0375	0.0375
Brugia malayi	hypothetical protein	0.0037	0.1315	0.1683
Trichomonas vaginalis	taga, putative	0.0032	0.0981	0.0815
Brugia malayi	Proteasome A-type and B-type family protein	0.0139	0.7813	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0032	0.0981	0.0981
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0032	0.0981	0.1254
Toxoplasma gondii	proteasome subunit beta type, putative	0.0139	0.7813	1
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0139	0.7813	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0032	0.0981	0.0815
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0032	0.0981	0.0815
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0032	0.0981	0.0815
Echinococcus multilocularis	ATP binding cassette sub family B	0.0031	0.0959	0.0959
Schistosoma mansoni	multidrug resistance protein	0.0032	0.0981	0.0981
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0032	0.0981	0.1254
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0032	0.0981	0.0815
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0032	0.0981	0.0815
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0032	0.0981	0.0981

Activities

No activities found for this compound.

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: CHEMBL2325687

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 1728209