TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 663.686 | Formula: C35H36F3N5O5
H donors: 4 H acceptors: 4 LogP: 5.32 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: OC[C@H](N1C[C@@H](C)[C@H](CN(C(=O)Nc2ccc(cc2)C(F)(F)F)C)Oc2c(C1=O)cccc2NC(=O)Nc1cccc2c1cccc2)C
InChi: 1S/C35H36F3N5O5/c1-21-18-43(22(2)20-44)32(45)27-11-7-13-29(41-33(46)40-28-12-6-9-23-8-4-5-10-26(23)28)31(27)48-30(21)19-42(3)34(47)39-25-16-14-24(15-17-25)35(36,37)38/h4-17,21-22,30,44H,18-20H2,1-3H3,(H,39,47)(H2,40,41,46)/t21-,22-,30+/m1/s1
InChiKey: VOMUYBKWHUZOKW-WOGZVKCMSA-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
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0041	0.0483	0.0483
Brugia malayi	exodeoxyribonuclease III family protein	0.0021	0.0191	0.0191
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.0191	0.0191
Brugia malayi	serine/threonine kinase 12	0.0466	0.6976	0.6976
Giardia lamblia	Aurora kinase	0.0466	0.6976	0.6976
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0027	0.0272	0.0122
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.0135	0.0135
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0032	0.0354	0.0353
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0018	0.0135	0.0135
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0027	0.0272	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0056	0.0722	0.0722
Toxoplasma gondii	aurora kinase	0.0466	0.6976	0.6976
Leishmania major	eukaryotic initiation factor 4a, putative	0.0664	1	1
Schistosoma mansoni	hypothetical protein	0.0046	0.0565	0.0565
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0021	0.0191	0.0191
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0664	1	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.002	0.0169	0.5
Entamoeba histolytica	acyl-coA synthetase, putative	0.0027	0.0272	0.0272
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.0466	0.6976	0.6976
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0664	1	1
Schistosoma mansoni	hypothetical protein	0.0194	0.2818	0.2818
Schistosoma mansoni	transcription factor LCR-F1	0.0041	0.0483	0.0483
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0664	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0466	0.6976	0.6976
Entamoeba histolytica	protein kinase, putative	0.0466	0.6976	0.6976
Brugia malayi	CHE-14 protein	0.0048	0.0591	0.0591
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.0466	0.6976	0.6976
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0591	0.0591
Trichomonas vaginalis	AGC family protein kinase	0.0466	0.6976	0.6976
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0664	1	1
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	0.0466	0.6976	0.6976
Brugia malayi	Pre-SET motif family protein	0.0233	0.3412	0.3412
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0021	0.0191	0.0191
Trichomonas vaginalis	conserved hypothetical protein	0.0048	0.0591	0.0591
Schistosoma mansoni	protein kinase	0.0466	0.6976	0.6976
Loa Loa (eye worm)	hypothetical protein	0.002	0.0169	0.0168
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0021	0.0191	0.0191
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0033	0.0372	0.0372
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0664	1	1
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0664	1	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0169	0.0168
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0664	1	1
Echinococcus granulosus	geminin	0.0194	0.2818	0.2818
Plasmodium falciparum	acyl-CoA synthetase	0.002	0.0169	0.0168
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0664	1	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0027	0.0272	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0272	1
Treponema pallidum	ATP-dependent RNA helicase	0.0664	1	1
Schistosoma mansoni	hypothetical protein	0.0041	0.0483	0.0483
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0272	1
Loa Loa (eye worm)	hypothetical protein	0.0111	0.156	0.156
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0056	0.0722	0.0722
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0021	0.0191	0.0191
Mycobacterium ulcerans	hypothetical protein	0.0027	0.0272	1
Entamoeba histolytica	protein kinase domain containing protein	0.0466	0.6976	0.6976
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.0451	0.045
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0272	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0033	0.0372	0.0372
Schistosoma mansoni	hypothetical protein	0.0018	0.0135	0.0135
Echinococcus multilocularis	aurora kinase A	0.0466	0.6976	0.6976
Schistosoma mansoni	patched 1	0.0048	0.0591	0.0591
Plasmodium vivax	SET domain protein, putative	0.0033	0.0372	0.0372
Brugia malayi	hypothetical protein	0.0041	0.0483	0.0483
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0755	0.0755
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	0.0466	0.6976	0.6976
Brugia malayi	serine/threonine protein kinase 6	0.0466	0.6976	0.6976
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0664	1	1
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0111	0.156	0.156
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0021	0.0191	0.004
Loa Loa (eye worm)	hypothetical protein	0.0664	1	1
Plasmodium vivax	serine/threonine protein kinase 6, putative	0.0466	0.6976	0.6976
Loa Loa (eye worm)	hypothetical protein	0.002	0.0169	0.0168
Echinococcus multilocularis	Niemann Pick C1 protein	0.0159	0.2288	0.2288
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0113	0.1586	0.1586
Loa Loa (eye worm)	AUR protein kinase	0.0466	0.6976	0.6976
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.0272	0.0272
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0664	1	1
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0664	1	1
Entamoeba histolytica	protein kinase, putative	0.0466	0.6976	0.6976
Onchocerca volvulus		0.0265	0.3902	0.3732
Plasmodium vivax	RNA helicase-1, putative	0.0664	1	1
Trichomonas vaginalis	ap endonuclease, putative	0.0021	0.0191	0.0191
Toxoplasma gondii	exonuclease III APE	0.0021	0.0191	0.0191
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0135	0.0135
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0272	0.0272
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0027	0.0272	0.0122
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0272	0.0272
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0664	1	1
Schistosoma mansoni	hypothetical protein	0.0194	0.2818	0.2818
Echinococcus multilocularis	geminin	0.0194	0.2818	0.2818
Trichomonas vaginalis	set domain proteins, putative	0.0265	0.3902	0.3902
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0272	0.0272
Echinococcus granulosus	Niemann Pick C1 protein	0.0159	0.2288	0.2288
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0021	0.0191	0.0191
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0018	0.0135	0.0135
Leishmania major	protein kinase, putative	0.0466	0.6976	0.6976
Entamoeba histolytica	hypothetical protein	0.0041	0.0483	0.0483
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0664	1	1
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0664	1	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0041	0.0483	0.0483
Brugia malayi	serine/threonine-protein kinase 6	0.0466	0.6976	0.6976
Onchocerca volvulus		0.0291	0.4298	0.4138
Echinococcus multilocularis	Niemann Pick C1 protein	0.0111	0.156	0.156
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0048	0.0591	0.0591
Entamoeba histolytica	serine/threonine protein kinase 6, putative	0.0466	0.6976	0.6976
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0021	0.0191	0.0191
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0372	0.0372
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0272	0.0272
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0272	0.0272
Echinococcus multilocularis	expressed conserved protein	0.0104	0.1457	0.1457
Plasmodium falciparum	serine/threonine protein kinase, putative	0.0466	0.6976	0.6976
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0451	0.045
Echinococcus multilocularis	protein dispatched 1	0.0054	0.0694	0.0694
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0021	0.0191	0.5
Plasmodium vivax	acyl-CoA synthetase, putative	0.002	0.0169	0.0168
Schistosoma mansoni	hypothetical protein	0.0046	0.0565	0.0565
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0021	0.0191	0.0191
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0018	0.0135	0.0135
Trichomonas vaginalis	AGC family protein kinase	0.0466	0.6976	0.6976
Schistosoma mansoni	hypothetical protein	0.0046	0.0565	0.0565
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.0135	0.0135
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.0272	0.0272
Brugia malayi	Pre-SET motif family protein	0.0033	0.0372	0.0372
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0056	0.0722	0.0722
Brugia malayi	Niemann-Pick C1 protein precursor	0.0111	0.156	0.156
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.0272	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0272	0.0272
Echinococcus granulosus	GPCR family 2	0.0018	0.0135	0.0135
Echinococcus granulosus	Niemann Pick C1 protein	0.0111	0.156	0.156
Loa Loa (eye worm)	pax transcription factor protein 2	0.0291	0.4298	0.4298
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0021	0.0191	0.0191
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0372	0.0372
Loa Loa (eye worm)	hypothetical protein	0.002	0.0169	0.0168
Schistosoma mansoni	serine/threonine protein kinase	0.0466	0.6976	0.6976
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0664	1	1
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0272	0.0272
Trypanosoma cruzi	aurora B kinase, putative	0.0466	0.6976	0.6976
Onchocerca volvulus		0.0033	0.0372	0.0103
Trichomonas vaginalis	AGC family protein kinase	0.0466	0.6976	0.6976
Entamoeba histolytica	hypothetical protein	0.0041	0.0483	0.0483
Leishmania major	eukaryotic initiation factor 4a, putative	0.0664	1	1
Entamoeba histolytica	hypothetical protein	0.0041	0.0483	0.0483
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0272	0.0272
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0372	0.0372
Entamoeba histolytica	protein kinase , putative	0.0466	0.6976	0.6976
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0233	0.3412	0.3412
Echinococcus granulosus	Protein patched homolog 1	0.0048	0.0591	0.0591
Schistosoma mansoni	hypothetical protein	0.0018	0.0135	0.0135
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0664	1	1
Schistosoma mansoni	hypothetical protein	0.0046	0.0565	0.0565
Echinococcus multilocularis	protein patched	0.0048	0.0591	0.0591
Echinococcus multilocularis	GPCR, family 2	0.0018	0.0135	0.0135
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0021	0.0191	0.2198
Echinococcus granulosus	histone lysine methyltransferase setb	0.0033	0.0372	0.0372
Schistosoma mansoni	ap endonuclease	0.0021	0.0191	0.0191
Schistosoma mansoni	hypothetical protein	0.0018	0.0135	0.0135
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0018	0.0135	0.0135
Brugia malayi	Pax transcription factor protein 2	0.0291	0.4298	0.4298
Echinococcus granulosus	expressed conserved protein	0.0104	0.1457	0.1457
Schistosoma mansoni	hypothetical protein	0.0038	0.0451	0.045
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0027	0.0272	1
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0664	1	1
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.0191	0.0191
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0027	0.0272	1
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0033	0.0372	0.0372
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.0135	0.0135
Trypanosoma brucei	aurora B kinase	0.0466	0.6976	0.6976
Echinococcus granulosus	sterol regulatory element binding protein	0.0048	0.0591	0.0591
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0722	0.0722
Echinococcus granulosus	aurora kinase A	0.0466	0.6976	0.6976
Schistosoma mansoni	ap endonuclease	0.0021	0.0191	0.0191
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.0169	0.0017
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0021	0.0191	0.0191
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0033	0.0372	0.0372
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0021	0.0191	0.0191
Loa Loa (eye worm)	AUR protein kinase	0.0466	0.6976	0.6976
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.0272	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0033	0.0372	0.0372
Echinococcus multilocularis	sterol regulatory element binding protein	0.0048	0.0591	0.0591
Loa Loa (eye worm)	hypothetical protein	0.002	0.0169	0.0168
Loa Loa (eye worm)	AUR protein kinase	0.0466	0.6976	0.6976
Entamoeba histolytica	hypothetical protein	0.0041	0.0483	0.0483
Schistosoma mansoni	hypothetical protein	0.0018	0.0135	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0272	0.0272
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0664	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (functional)	= 14.65 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: CHEMBL2354476

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 1754624