TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 643.716 | Formula: C33H36F3N3O5S
H donors: 1 H acceptors: 4 LogP: 5.18 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: OC[C@@H](N1C[C@@H](C)[C@H](OCc2c(c3c(C1=O)n(C)c1c3cccc1)cccc2)CN(S(=O)(=O)c1ccc(cc1)C(F)(F)F)C)C
InChi: 1S/C33H36F3N3O5S/c1-21-17-39(22(2)19-40)32(41)31-30(27-11-7-8-12-28(27)38(31)4)26-10-6-5-9-23(26)20-44-29(21)18-37(3)45(42,43)25-15-13-24(14-16-25)33(34,35)36/h5-16,21-22,29,40H,17-20H2,1-4H3/t21-,22+,29-/m1/s1
InChiKey: SBCSAGYIHFXSSQ-UETOGOEVSA-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	paired box 8	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	pax transcription factor protein 2	Get druggable targets OG5_139945	All targets in OG5_139945
Brugia malayi	Pax transcription factor protein 2	Get druggable targets OG5_139945	All targets in OG5_139945
Onchocerca volvulus		Get druggable targets OG5_139945	All targets in OG5_139945

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
Wolbachia endosymbiont of Brugia malayi	Kef-type K+ transport system, membrane component	0.0319	0.155	0.5
Entamoeba histolytica	sodium/proton antiporter, putative	0.0319	0.155	1
Echinococcus granulosus	sodium:hydrogen exchanger 2 nhe2	0.1672	1	1
Onchocerca volvulus		0.0319	0.155	0.124
Schistosoma mansoni	regulator of G protein signaling	0.0163	0.0574	0.0228
Toxoplasma gondii	sodium/hydrogen exchanger NHE2	0.0319	0.155	1
Echinococcus granulosus	sodium:hydrogen exchanger 2 nhe2	0.1672	1	1
Brugia malayi	Protein kinase domain containing protein	0.0177	0.0662	0.0651
Entamoeba histolytica	hypothetical protein	0.0163	0.0574	0.1837
Entamoeba histolytica	hypothetical protein	0.0163	0.0574	0.1837
Loa Loa (eye worm)	G protein-coupled receptor kinase 1	0.0978	0.5663	0.5663
Onchocerca volvulus	Sodium\/hydrogen exchanger homolog	0.1672	1	1
Trypanosoma brucei	proteasome subunit beta type-5, putative	0.0222	0.0943	1
Loa Loa (eye worm)	hypothetical protein	0.0127	0.0355	0.0355
Echinococcus multilocularis	axis inhibition protein axin	0.0163	0.0574	0.0228
Echinococcus granulosus	epidermal growth factor receptor	0.0206	0.0848	0.0512
Schistosoma mansoni	regulator of G protein signaling	0.0163	0.0574	0.0228
Echinococcus granulosus	regulator of G protein signaling 7	0.0163	0.0574	0.0228
Schistosoma mansoni	tyrosine kinase	0.0177	0.0662	0.0319
Schistosoma mansoni	tyrosine kinase	0.0177	0.0662	0.0319
Echinococcus granulosus	[G-protein-coupledreceptor] kinase	0.0978	0.5663	0.5503
Toxoplasma gondii	Na+/H+ exchanger NHE1	0.0319	0.155	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.0459	0.0459
Echinococcus multilocularis	epidermal growth factor receptor	0.0138	0.0422	0.007
Loa Loa (eye worm)	hypothetical protein	0.0163	0.0574	0.0574
Echinococcus multilocularis	epidermal growth factor receptor	0.0206	0.0848	0.0512
Trichomonas vaginalis	conserved hypothetical protein	0.0163	0.0574	0.3735
Echinococcus multilocularis	regulator of G protein signaling 7	0.0163	0.0574	0.0228
Schistosoma mansoni	tyrosine kinase	0.0206	0.0848	0.0512
Brugia malayi	MH2 domain containing protein	0.0144	0.0459	0.0448
Schistosoma mansoni	regulator of G protein signaling	0.0163	0.0574	0.0228
Echinococcus multilocularis	mitochondrial sodium:hydrogen exchanger 9B2	0.0319	0.155	0.124
Echinococcus multilocularis	sodium:hydrogen exchanger 7	0.0319	0.155	0.124
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0177	0.0662	0.0319
Echinococcus multilocularis	sodium:hydrogen exchanger 2 (nhe2)	0.1672	1	1
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.0978	0.5663	0.5663
Trypanosoma cruzi	Na/H antiporter-like protein, putative	0.0319	0.155	1
Mycobacterium ulcerans	potassium/proton antiporter	0.0319	0.155	1
Echinococcus granulosus	axis inhibition protein axin	0.0163	0.0574	0.0228
Schistosoma mansoni	Slc9a7 protein	0.0319	0.155	0.124
Echinococcus multilocularis	proteasome (prosome, macropain)	0.0222	0.0943	0.061
Onchocerca volvulus	Sodium\/hydrogen exchanger homolog	0.1672	1	1
Plasmodium falciparum	proteasome subunit beta type-5	0.0222	0.0943	0.4918
Brugia malayi	Furin-like cysteine rich region family protein	0.0206	0.0848	0.0837
Echinococcus multilocularis	Regulator of G protein signaling 20	0.0163	0.0574	0.0228
Echinococcus multilocularis	regulator of G protein signaling 7	0.0163	0.0574	0.0228
Leishmania major	Na/H antiporter-like protein	0.0319	0.155	1
Trichomonas vaginalis	conserved hypothetical protein	0.0163	0.0574	0.3735
Leishmania major	proteasome beta 5 subunit, putative	0.0222	0.0943	0.4918
Schistosoma mansoni	tyrosine kinase	0.0138	0.0422	0.007
Schistosoma mansoni	tyrosine kinase	0.0136	0.041	0.0058
Loa Loa (eye worm)	sodium/hydrogen exchanger 3 family protein	0.1672	1	1
Schistosoma mansoni	regulator of G protein signaling 3 rgs3	0.0163	0.0574	0.0228
Echinococcus multilocularis	sodium:hydrogen exchanger	0.1672	1	1
Trypanosoma cruzi	sodium/hydrogen exchanger, putative	0.0319	0.155	1
Trypanosoma cruzi	sodium/hydrogen exchanger, putative	0.0319	0.155	1
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0222	0.0943	0.4918
Onchocerca volvulus		0.0291	0.1374	0.1057
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0222	0.0943	0.0943
Mycobacterium tuberculosis	Proteasome beta subunit PrcB; assembles with alpha subunit PrcA.	0.0222	0.0943	0.4918
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0177	0.0662	0.0319
Plasmodium falciparum	sodium/hydrogen exchanger, Na+, H+ antiporter	0.0319	0.155	1
Toxoplasma gondii	proteasome subunit beta type, putative	0.0222	0.0943	0.4918
Echinococcus multilocularis	axis inhibition protein axin	0.0163	0.0574	0.0228
Loa Loa (eye worm)	hypothetical protein	0.0319	0.155	0.155
Brugia malayi	hypothetical protein	0.0163	0.0574	0.0563
Echinococcus multilocularis	sodium:hydrogen exchanger 2 (nhe2)	0.1353	0.8009	0.7936
Echinococcus multilocularis	sodium:hydrogen exchanger 2 (nhe2)	0.1672	1	1
Echinococcus granulosus	proteasome prosome macropain	0.0222	0.0943	0.061
Brugia malayi	hypothetical protein	0.0163	0.0574	0.0563
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0163	0.0574	0.0574
Echinococcus multilocularis	regulator of G protein signaling	0.0163	0.0574	0.0228
Echinococcus multilocularis	beta adrenergic receptor kinase	0.0167	0.0599	0.0253
Echinococcus granulosus	Regulator of G protein signaling 20	0.0163	0.0574	0.0228
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0138	0.0422	0.007
Entamoeba histolytica	proteasome subunit beta type 5 precursor, putative	0.0222	0.0943	0.4918
Entamoeba histolytica	hypothetical protein	0.0163	0.0574	0.1837
Mycobacterium leprae	probable conserved integral membrane transport protein	0.0319	0.155	1
Brugia malayi	PXA domain containing protein	0.0163	0.0574	0.0563
Schistosoma mansoni	serine/threonine protein kinase	0.0167	0.0599	0.0253
Schistosoma mansoni	z-protein (S1r protein)	0.0163	0.0574	0.0228
Echinococcus multilocularis	expressed protein	0.0163	0.0574	0.0228
Echinococcus granulosus	sodium:hydrogen exchanger 2 nhe2	0.1672	1	1
Loa Loa (eye worm)	hypothetical protein	0.0163	0.0574	0.0574
Trypanosoma cruzi	Na/H antiporter-like protein, putative	0.0319	0.155	1
Mycobacterium ulcerans	ion antiporter, NhaP	0.0319	0.155	1
Loa Loa (eye worm)	sodium/hydrogen exchanger	0.1672	1	1
Schistosoma mansoni	regulator of G protein signaling	0.0163	0.0574	0.0228
Mycobacterium ulcerans	membrane transporter	0.0319	0.155	1
Loa Loa (eye worm)	AGC/GRK/BARK protein kinase	0.0167	0.0599	0.0599
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.114	0.6678	0.6678
Brugia malayi	Pax transcription factor protein 2	0.0291	0.1374	0.1364
Loa Loa (eye worm)	pax transcription factor protein 2	0.0291	0.1374	0.1374
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0163	0.0574	0.0563
Brugia malayi	Sodium/hydrogen exchanger 8	0.0319	0.155	0.154
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.114	0.6678	0.6674
Onchocerca volvulus		0.0319	0.155	0.124
Schistosoma mansoni	regulator of G protein signaling	0.0163	0.0574	0.0228
Trichomonas vaginalis	regulator of G protein signaling 5, rgs5, putative	0.0163	0.0574	0.3735
Mycobacterium tuberculosis	Probable conserved integral membrane transport protein	0.0319	0.155	1
Schistosoma mansoni	tyrosine kinase	0.0138	0.0422	0.007
Echinococcus granulosus	sodium:hydrogen exchanger	0.1672	1	1
Toxoplasma gondii	Na+/H+ exchanger NHE3	0.0319	0.155	1
Loa Loa (eye worm)	hypothetical protein	0.0163	0.0574	0.0574
Loa Loa (eye worm)	TK/INSR protein kinase	0.0177	0.0662	0.0662
Giardia lamblia	Proteasome subunit beta type 5 precursor	0.0222	0.0943	0.061
Schistosoma mansoni	tyrosine kinase	0.0136	0.041	0.0058
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.0459	0.0459
Giardia lamblia	Sodium/hydrogen exchanger 3	0.1672	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0163	0.0574	0.3735
Echinococcus multilocularis	regulator of G protein signaling 3	0.0163	0.0574	0.0228
Brugia malayi	eukaryotic initiation factor 4A	0.0127	0.0355	0.0343
Trichomonas vaginalis	conserved hypothetical protein	0.0163	0.0574	0.3735
Schistosoma mansoni	hypothetical protein	0.0319	0.155	0.124
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0163	0.0574	0.0563
Plasmodium vivax	sodium/hydrogen exchanger 1, putative	0.0319	0.155	1
Echinococcus granulosus	axis inhibition protein axin	0.0163	0.0574	0.0228
Loa Loa (eye worm)	hypothetical protein	0.0319	0.155	0.155
Loa Loa (eye worm)	PXA domain-containing protein	0.0163	0.0574	0.0574
Trichomonas vaginalis	conserved hypothetical protein	0.0163	0.0574	0.3735
Loa Loa (eye worm)	hypothetical protein	0.1672	1	1
Brugia malayi	Proteasome A-type and B-type family protein	0.0222	0.0943	0.0932
Brugia malayi	regulator of G-protein signaling egl-10	0.0163	0.0574	0.0563
Echinococcus granulosus	mitochondrial sodium:hydrogen exchanger 9B2	0.0319	0.155	0.124
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0206	0.0848	0.0848
Loa Loa (eye worm)	hypothetical protein	0.0163	0.0574	0.0574
Loa Loa (eye worm)	sodium-hydrogen exchanger NHE1	0.0319	0.155	0.155
Schistosoma mansoni	proteasome catalytic subunit 3 (T01 family)	0.0222	0.0943	0.061
Loa Loa (eye worm)	hypothetical protein	0.1672	1	1
Schistosoma mansoni	sodium/hydrogen exchanger 2 (nhe2)	0.1672	1	1
Treponema pallidum	ATP-dependent RNA helicase	0.0127	0.0355	0.5
Echinococcus multilocularis	insulin receptor	0.0177	0.0662	0.0319
Mycobacterium tuberculosis	Probable conserved integral membrane transport protein YjcE	0.0319	0.155	1
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.0978	0.5663	0.5658
Echinococcus granulosus	A kinase anchor protein 10 mitochondrial	0.0163	0.0574	0.0228
Echinococcus granulosus	epidermal growth factor receptor	0.0138	0.0422	0.007
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0222	0.0943	1
Echinococcus granulosus	beta-adrenergic receptor kinase	0.0167	0.0599	0.0253
Echinococcus granulosus	sodium:hydrogen exchanger 2 (nhe2)	0.1353	0.8009	0.7936
Schistosoma mansoni	axis inhibition protein axin	0.0163	0.0574	0.0228
Echinococcus granulosus	sodium:hydrogen exchanger 7	0.0319	0.155	0.124
Loa Loa (eye worm)	RGS-3 protein	0.0163	0.0574	0.0574
Brugia malayi	A-kinase anchor protein 10, precursor	0.0163	0.0574	0.0563
Trichomonas vaginalis	conserved hypothetical protein	0.0163	0.0574	0.3735
Toxoplasma gondii	sodium/hydrogen exchanger 3 protein	0.0319	0.155	1
Loa Loa (eye worm)	hypothetical protein	0.0163	0.0574	0.0574
Brugia malayi	PXA domain containing protein	0.0163	0.0574	0.0563
Echinococcus granulosus	regulator of G protein signaling 7	0.0163	0.0574	0.0228
Plasmodium vivax	proteasome subunit beta type-5, putative	0.0222	0.0943	0.4918
Brugia malayi	regulator of G-protein signaling rgs-7	0.0163	0.0574	0.0563
Echinococcus granulosus	expressed protein	0.0163	0.0574	0.0228
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0163	0.0574	0.0228
Onchocerca volvulus	Sodium\/hydrogen exchanger homolog	0.1672	1	1
Leishmania major	hypothetical protein, conserved	0.0319	0.155	1
Loa Loa (eye worm)	NHE-3	0.1672	1	1
Echinococcus granulosus	regulator of G protein signaling 3	0.0163	0.0574	0.0228
Schistosoma mansoni	sodium/hydrogen exchanger	0.1672	1	1
Entamoeba histolytica	sodium/proton antiporter, putative	0.0319	0.155	1
Echinococcus multilocularis	sodium:hydrogen exchanger 2 (nhe2)	0.1672	1	1
Brugia malayi	sodium/hydrogen exchanger 3 family protein	0.0319	0.155	0.154
Echinococcus multilocularis	sodium:hydrogen exchanger	0.1672	1	1
Loa Loa (eye worm)	hypothetical protein	0.0163	0.0574	0.0574
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0222	0.0943	0.4918
Echinococcus multilocularis	G protein coupled receptor kinase 6	0.0978	0.5663	0.5503
Schistosoma mansoni	axis inhibition protein axin	0.0163	0.0574	0.0228
Schistosoma mansoni	sodium/hydrogen exchanger 3 (nhe3)	0.0319	0.155	0.124
Echinococcus granulosus	insulin receptor	0.0177	0.0662	0.0319
Loa Loa (eye worm)	hypothetical protein	0.1672	1	1
Schistosoma mansoni	hypothetical protein	0.0319	0.155	0.124
Echinococcus granulosus	regulator of G protein signaling 3	0.0163	0.0574	0.0228
Schistosoma mansoni	serine/threonine protein kinase	0.114	0.6678	0.6556
Schistosoma mansoni	serine/threonine protein kinase	0.0167	0.0599	0.0253
Schistosoma mansoni	tyrosine kinase	0.0136	0.041	0.0058
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0163	0.0574	0.0228
Brugia malayi	hypothetical protein	0.0319	0.155	0.154
Echinococcus multilocularis	A kinase anchor protein 10, mitochondrial	0.0163	0.0574	0.0228
Echinococcus granulosus	sodium:hydrogen exchanger	0.1672	1	1
Echinococcus multilocularis	regulator of G protein signaling 3	0.0163	0.0574	0.0228

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (functional)	= 6.8 uM	PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL2358899

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 1749620