TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 605.668 | Formula: C30H34F3N3O5S
H donors: 2 H acceptors: 4 LogP: 5.18 Rotable bonds: 9
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(S1(=O)=O)ccc(c2)c1ccc(cc1)C)C
InChi: 1S/C30H34F3N3O5S/c1-19-5-7-22(8-6-19)23-9-14-28-26(15-23)41-27(20(2)16-36(21(3)18-37)42(28,39)40)17-35(4)29(38)34-25-12-10-24(11-13-25)30(31,32)33/h5-15,20-21,27,37H,16-18H2,1-4H3,(H,34,38)/t20-,21-,27+/m0/s1
InChiKey: IIFWPLPYOKXIHM-NOMHHCBYSA-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
Loa Loa (eye worm)	jmjC domain-containing protein	0.008	0.2497	0.3596
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.2296	0.3307
Trypanosoma cruzi	JmjC domain, hydroxylase, putative	0.008	0.2497	0.5
Brugia malayi	TAR-binding protein	0.0076	0.2296	0.2296
Loa Loa (eye worm)	jmjC domain-containing protein	0.0157	0.6504	0.9369
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0059	0.0059
Loa Loa (eye worm)	jmjC domain-containing protein	0.0067	0.1803	0.2597
Trichomonas vaginalis	O-linked N-acetylglucosamine transferase, ogt, putative	0.0038	0.0263	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0869	0.0869
Trichomonas vaginalis	O-linked N-acetylglucosamine transferase, ogt, putative	0.0038	0.0263	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0263	0.5
Loa Loa (eye worm)	jmjC domain-containing protein	0.008	0.2497	0.3596
Echinococcus granulosus	lysine specific demethylase 6a	0.0118	0.4453	0.4453
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0157	0.6504	0.7341
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.2296	0.2296
Trypanosoma cruzi	JmjC domain, hydroxylase, putative	0.008	0.2497	0.5
Echinococcus multilocularis	JmjC domain containing protein 4	0.008	0.2497	0.2497
Echinococcus granulosus	jumonji domain containing protein	0.0045	0.0663	0.0663
Schistosoma mansoni	phd/f-box containing protein	0.008	0.2497	0.2818
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0076	0.2291	0.2291
Schistosoma mansoni	protein phosphatase 2C	0.008	0.2497	0.2818
Loa Loa (eye worm)	hypothetical protein	0.0083	0.2628	0.3786
Trypanosoma brucei	JmjC domain, hydroxylase, putative	0.008	0.2497	0.5
Echinococcus granulosus	JmjC domain containing protein 4	0.008	0.2497	0.2497
Brugia malayi	SWIRM domain containing protein	0.0083	0.2628	0.2628
Echinococcus granulosus	phd:f box containing protein	0.008	0.2497	0.2497
Echinococcus multilocularis	jumonji domain containing 1A	0.0166	0.6942	0.6942
Echinococcus multilocularis	lysine specific demethylase 5A	0.0157	0.6504	0.6504
Echinococcus granulosus	cpg binding protein	0.0056	0.1226	0.1226
Brugia malayi	jmjC domain containing protein	0.008	0.2497	0.2497
Schistosoma mansoni	ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related	0.0118	0.4453	0.5026
Echinococcus granulosus	lysine specific demethylase 5A	0.0157	0.6504	0.6504
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0156	0.0156
Echinococcus granulosus	Jumonji AT rich interactive domain 1B	0.008	0.2497	0.2497
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0869	0.1252
Onchocerca volvulus		0.0056	0.1226	0.4663
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0263	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0156	0.0156
Toxoplasma gondii	histone lysine demethylase JMJD6a	0.008	0.2497	1
Schistosoma mansoni	phosphatidylserine receptor	0.008	0.2497	0.2818
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0076	0.2291	0.2586
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0869	0.0869
Brugia malayi	jmjC domain containing protein	0.008	0.2497	0.2497
Brugia malayi	hypothetical protein	0.0035	0.0156	0.0156
Giardia lamblia	PHD finger protein 15	0.0032	0	0.5
Trichomonas vaginalis	O-linked N-acetylglucosamine transferase, ogt, putative	0.0038	0.0263	0.5
Echinococcus multilocularis	phd:f box containing protein	0.008	0.2497	0.2497
Loa Loa (eye worm)	hypothetical protein	0.0149	0.6054	0.8721
Schistosoma mansoni	hypothetical protein	0.0034	0.0059	0.0066
Entamoeba histolytica	hypothetical protein, conserved	0.0038	0.0263	1
Schistosoma mansoni	jumonji domain containing protein	0.0202	0.886	1
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.2296	0.2296
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0263	0.5
Brugia malayi	jmjC domain containing protein	0.0157	0.6504	0.6504
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0076	0.2291	0.2291
Schistosoma mansoni	cpg binding protein	0.0056	0.1226	0.1383
Loa Loa (eye worm)	hypothetical protein	0.0126	0.4853	0.699
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2296	0.2591
Trichomonas vaginalis	O-linked N-acetylglucosamine transferase, ogt, putative	0.0038	0.0263	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.2296	0.3307
Schistosoma mansoni	cpg binding protein	0.0056	0.1226	0.1383
Echinococcus granulosus	tar DNA binding protein	0.0076	0.2296	0.2296
Trichomonas vaginalis	O-linked N-acetylglucosamine transferase, ogt, putative	0.0038	0.0263	0.5
Brugia malayi	jmjC domain containing protein	0.0166	0.6942	0.6942
Loa Loa (eye worm)	RNA binding protein	0.0076	0.2296	0.3307
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.5825	0.839
Brugia malayi	RNA binding protein	0.0076	0.2296	0.2296
Plasmodium falciparum	JmjC domain-containing protein, putative	0.008	0.2497	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2296	0.2591
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0156	0.0176
Loa Loa (eye worm)	hypothetical protein	0.0076	0.2291	0.33
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0263	0.5
Brugia malayi	jmjC domain containing protein	0.0068	0.1864	0.1864
Brugia malayi	jmjC domain containing protein	0.0068	0.1864	0.1864
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0224	1	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0263	0.0379
Loa Loa (eye worm)	hypothetical protein	0.0076	0.2291	0.33
Echinococcus multilocularis	jumonji domain containing protein	0.0045	0.0663	0.0663
Trichomonas vaginalis	O-linked N-acetylglucosamine transferase, ogt, putative	0.0038	0.0263	0.5
Schistosoma mansoni	cpg binding protein	0.0056	0.1226	0.1383
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0224	1	1
Echinococcus multilocularis	lysine specific demethylase 6a	0.0118	0.4453	0.4453
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2296	0.2591
Echinococcus multilocularis	cpg binding protein	0.0056	0.1226	0.1226
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0056	0.1226	0.1765
Loa Loa (eye worm)	hypothetical protein	0.0118	0.4453	0.6414
Plasmodium vivax	JmjC domain containing protein	0.008	0.2497	1
Onchocerca volvulus		0.0083	0.2628	1
Leishmania major	hypothetical protein, conserved	0.008	0.2497	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0869	0.1252
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2296	0.2591
Schistosoma mansoni	jumonji domain containing protein	0.0166	0.6942	0.7835
Echinococcus multilocularis	Jumonji, AT rich interactive domain 1B	0.008	0.2497	0.2497
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0263	0.0379
Toxoplasma gondii	histone lysine demethylase JMJC1/KDM5D/JARID1D	0.008	0.2497	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2296	0.2591
Brugia malayi	jmjC domain containing protein	0.0118	0.4453	0.4453
Schistosoma mansoni	hypothetical protein	0.0035	0.0156	0.0176
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0059	0.0084
Loa Loa (eye worm)	jmjC domain-containing protein	0.0166	0.6942	1
Brugia malayi	MH2 domain containing protein	0.0144	0.5825	0.5825
Trichomonas vaginalis	O-linked N-acetylglucosamine transferase, ogt, putative	0.0038	0.0263	0.5
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0157	0.6504	0.7341
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.5825	0.839
Brugia malayi	CXXC zinc finger family protein	0.0056	0.1226	0.1226
Echinococcus granulosus	jumonji domain containing 1A	0.0166	0.6942	0.6942

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: CHEMBL3186907

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1871664