TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 519.488 | Formula: C22H24F3NO8S
H donors: 2 H acceptors: 4 LogP: 3.69 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(OC)cc(c1/C=C/S(=O)(=O)Cc1ccc(c(c1)NC(C(F)(F)F)C(=O)O)OC)OC
InChi: 1S/C22H24F3NO8S/c1-31-14-10-18(33-3)15(19(11-14)34-4)7-8-35(29,30)12-13-5-6-17(32-2)16(9-13)26-20(21(27)28)22(23,24)25/h5-11,20,26H,12H2,1-4H3,(H,27,28)/b8-7+
InChiKey: NYKSWUDIZGJFSS-BQYQJAHWSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Trypanosoma cruzi	hypothetical protein, conserved	0.0048	0.2849	1
Echinococcus multilocularis	ring and YY1 binding protein	0.0048	0.2849	0.1413
Brugia malayi	YY1-associated factor 2	0.0048	0.2849	0.2849
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0048	0.2849	0.2849
Leishmania major	hypothetical protein, conserved	0.0048	0.2849	1
Brugia malayi	PHD-finger family protein	0.0034	0.1672	0.1672
Echinococcus granulosus	SWI:SNF matrix associated	0.0135	1	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0048	0.2849	1
Giardia lamblia	PHD finger protein 15	0.0034	0.1672	0.5
Loa Loa (eye worm)	hypothetical protein	0.0048	0.2849	0.239
Echinococcus multilocularis	lysine specific demethylase 5A	0.0041	0.2255	0.07
Echinococcus multilocularis	muscleblind protein 1	0.0123	0.8992	0.879
Trypanosoma cruzi	hypothetical protein, conserved	0.0048	0.2849	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.007	0.4623	0.4278
Schistosoma mansoni	RNA binding protein	0.0048	0.2849	0.1413
Loa Loa (eye worm)	hypothetical protein	0.0048	0.2849	0.239
Loa Loa (eye worm)	hypothetical protein	0.0048	0.2849	0.239
Echinococcus granulosus	zinc finger protein Ran binding	0.0048	0.2849	0.1413
Brugia malayi	jmjC domain containing protein	0.0041	0.2255	0.2255
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0048	0.2849	0.2849
Echinococcus multilocularis	SWI:SNF matrix associated	0.0135	1	1
Schistosoma mansoni	TRABID protein (C64 family)	0.0048	0.2849	0.1413
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0135	1	1
Echinococcus granulosus	Zinc finger RanBP2 type	0.0048	0.2849	0.1413
Schistosoma mansoni	fusion	0.0048	0.2849	0.1413
Toxoplasma gondii	ran binding protein	0.0048	0.2849	0.239
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0135	1	1
Plasmodium falciparum	zinc finger Ran-binding domain-containing protein 2, putative	0.0048	0.2849	0.239
Echinococcus multilocularis	SWI:SNF matrix associated	0.0135	1	1
Loa Loa (eye worm)	hypothetical protein	0.0123	0.8992	0.8928
Loa Loa (eye worm)	hypothetical protein	0.0123	0.8992	0.8928
Trypanosoma brucei	hypothetical protein, conserved	0.0048	0.2849	1
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0048	0.2849	0.1413
Trypanosoma cruzi	WLM domain containing protein, putative	0.0048	0.2849	1
Onchocerca volvulus		0.0135	1	1
Echinococcus multilocularis	jumonji domain containing protein	0.0047	0.2757	0.1303
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0111	0.7978	0.7572
Echinococcus multilocularis	zinc finger protein Ran binding	0.0048	0.2849	0.1413
Brugia malayi	brahma associated protein 60 kDa	0.0135	1	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0135	1	1
Leishmania major	hypothetical protein, conserved	0.0048	0.2849	1
Echinococcus granulosus	lysine specific demethylase 5A	0.0041	0.2255	0.07
Echinococcus multilocularis	muscleblind protein	0.0123	0.8992	0.879
Leishmania major	hypothetical protein, conserved	0.0048	0.2849	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.2849	0.239
Trichomonas vaginalis	conserved hypothetical protein	0.0135	1	0.5
Toxoplasma gondii	PHD-finger domain-containing protein	0.0034	0.1672	0.1137
Onchocerca volvulus		0.0048	0.2849	0.1413
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0135	1	1
Loa Loa (eye worm)	PHD-finger family protein	0.0034	0.1672	0.1137
Toxoplasma gondii	Zn-finger in Ran binding protein and others domain-containing protein	0.0048	0.2849	0.239
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0135	1	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0048	0.2849	0.2849
Toxoplasma gondii	PHD-finger domain-containing protein	0.0034	0.1672	0.1137
Trypanosoma brucei	hypothetical protein, conserved	0.0048	0.2849	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0041	0.2255	0.1758
Trypanosoma cruzi	hypothetical protein, conserved	0.0048	0.2849	1
Leishmania major	hypothetical protein, conserved	0.0048	0.2849	1
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0048	0.2849	0.1413
Onchocerca volvulus		0.0048	0.2849	0.1413
Schistosoma mansoni	hypothetical protein	0.0135	1	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0048	0.2849	0.2849
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0048	0.2849	1
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0048	0.2849	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0048	0.2849	1
Schistosoma mansoni	hypothetical protein	0.0135	1	1
Echinococcus granulosus	muscleblind protein	0.0123	0.8992	0.879
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0048	0.2849	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0135	1	1
Schistosoma mansoni	hypothetical protein	0.0048	0.2849	0.1413
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0135	1	1
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0048	0.2849	0.1413
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0111	0.7978	0.7572
Brugia malayi	SWIB/MDM2 domain containing protein	0.0135	1	1
Chlamydia trachomatis	DNA topoisomerase I	0.0135	1	0.5
Schistosoma mansoni	brg-1 associated factor	0.0135	1	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0041	0.2255	0.07
Loa Loa (eye worm)	hypothetical protein	0.0048	0.2849	0.239
Leishmania major	hypothetical protein, conserved	0.0048	0.2849	1
Brugia malayi	hypothetical protein	0.0021	0.0604	0.0604
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0135	1	1
Echinococcus granulosus	jumonji domain containing protein	0.0047	0.2757	0.1303
Onchocerca volvulus		0.0048	0.2849	0.1413
Loa Loa (eye worm)	hypothetical protein	0.0034	0.1672	0.1137
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0048	0.2849	0.1413
Brugia malayi	Bromodomain containing protein	0.0034	0.1672	0.1672
Loa Loa (eye worm)	hypothetical protein	0.0058	0.3652	0.3244
Trypanosoma cruzi	WLM domain containing protein, putative	0.0048	0.2849	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0048	0.2849	1
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0135	1	1
Onchocerca volvulus		0.0048	0.2849	0.1413
Brugia malayi	jmjC domain containing protein	0.0111	0.7978	0.7978
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0041	0.2255	0.07
Brugia malayi	Muscleblind-like protein	0.0123	0.8992	0.8992
Loa Loa (eye worm)	brahma associated protein	0.0135	1	1
Echinococcus granulosus	ring and YY1 binding protein	0.0048	0.2849	0.1413
Plasmodium vivax	hypothetical protein, conserved	0.0135	1	1
Chlamydia trachomatis	SWIB complex protein	0.0135	1	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0034	0.1672	0.1137
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0048	0.2849	1
Schistosoma mansoni	zinc finger protein	0.0048	0.2849	0.1413
Schistosoma mansoni	jumonji domain containing protein	0.0088	0.6112	0.5331
Schistosoma mansoni	hypothetical protein	0.0135	1	1
Plasmodium falciparum	phd finger protein, putative	0.0034	0.1672	0.1137

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.02 uM	Cytotoxicity against human DU145 cells after 96 hrs by trypan blue exclusion assay	ChEMBL.	21812421

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21812421

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: CHEMBL2013112

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 1637146