TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 497.749 | Formula: C18H14Cl3F3N4OS
H donors: 2 H acceptors: 2 LogP: 5.32 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O=C(NC(C(Cl)(Cl)Cl)/N=C(/Nc1ccccn1)\S)/C=C/c1ccccc1C(F)(F)F
InChi: 1S/C18H14Cl3F3N4OS/c19-17(20,21)15(28-16(30)26-13-7-3-4-10-25-13)27-14(29)9-8-11-5-1-2-6-12(11)18(22,23)24/h1-10,15H,(H,27,29)(H2,25,26,28,30)/b9-8+
InChiKey: BFYFERPOCKEHPQ-CMDGGOBGSA-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
Toxoplasma gondii	ABC1 family protein	0.0036	0.0033	0.0064
Loa Loa (eye worm)	hypothetical protein	0.0961	0.4401	0.4398
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0005	0.0005
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0033	0.0029
Mycobacterium tuberculosis	Possible siderophore-binding protein	0.004	0.0055	0.0048
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.0908	0.4151	0.9284
Brugia malayi	beta-lactamase family protein	0.0036	0.0033	0.0029
Echinococcus granulosus	geminin	0.0169	0.0662	0.0675
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0055	0.0038
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0033	0.0034
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0961	0.4401	0.4398
Onchocerca volvulus		0.0068	0.0184	0.1825
Entamoeba histolytica	bacterial transferase hexapeptide family protein	0.004	0.0055	0.0032
Echinococcus granulosus	carbonic anhydrase	0.0961	0.4401	0.4489
Mycobacterium ulcerans	carbonic anhydrase	0.1519	0.7034	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0033	0.0028
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0033	0.0028
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0033	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0033	0.0028
Mycobacterium ulcerans	lipase LipD	0.0036	0.0033	0.0022
Trypanosoma brucei	carbonic anhydrase-like protein	0.2105	0.9804	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0033	0.0029
Wolbachia endosymbiont of Brugia malayi	2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase	0.007	0.0197	1
Echinococcus granulosus	carbonic anhydrase	0.0961	0.4401	0.4489
Chlamydia trachomatis	sulfate transporter	0.0033	0.0018	0.5
Leishmania major	carbonic anhydrase-like protein	0.2105	0.9804	1
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0033	1
Trichomonas vaginalis	conserved hypothetical protein	0.1519	0.7034	1
Trichomonas vaginalis	maltose O-acetyltransferase, putative	0.0068	0.0184	0.0215
Mycobacterium tuberculosis	Probable serine acetyltransferase CysE (sat)	0.007	0.0197	0.0368
Entamoeba histolytica	acetyltransferase, putative	0.007	0.0197	0.0244
Plasmodium falciparum	carbonic anhydrase	0.0961	0.4401	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0033	0.0028
Schistosoma mansoni	hypothetical protein	0.0169	0.0662	0.067
Toxoplasma gondii	inorganic anion transporter, sulfate permease (SulP) family protein	0.0033	0.0018	0.0029
Wolbachia endosymbiont of Brugia malayi	N-acetylglucosamine-1-phosphate uridyltransferase	0.007	0.0197	1
Schistosoma mansoni	hypothetical protein	0.0036	0.0033	0.0029
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.2105	0.9804	1
Mycobacterium ulcerans	transferase	0.0068	0.0184	0.0237
Mycobacterium leprae	Probable transmembrane transport protein	0.0236	0.098	0.1417
Schistosoma mansoni	carbonic anhydrase-related	0.0961	0.4401	0.4486
Leishmania major	carbonic anhydrase family protein, putative	0.1451	0.6717	0.6841
Trichomonas vaginalis	set domain proteins, putative	0.0237	0.0985	0.1359
Echinococcus multilocularis	geminin	0.0169	0.0662	0.067
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0961	0.4401	0.4486
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.2105	0.9804	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0033	0.0034
Brugia malayi	Pre-SET motif family protein	0.0209	0.0849	0.0861
Onchocerca volvulus		0.0036	0.0033	0.0289
Trichomonas vaginalis	conserved hypothetical protein	0.0068	0.0184	0.0215
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0961	0.4401	0.4486
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0033	0.0022
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0961	0.4401	0.4486
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.0975	0.4468	1
Echinococcus multilocularis	carbonic anhydrase	0.0961	0.4401	0.4486
Schistosoma mansoni	carbonic anhydrase-related	0.0961	0.4401	0.4486
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.1451	0.6717	1
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0033	0.0029
Leishmania major	hypothetical protein, conserved	0.004	0.0055	0.0022
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0961	0.4401	0.4486
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0232	0.096	0.0955
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0033	0.0029
Echinococcus multilocularis	carbonic anhydrase	0.0961	0.4401	0.4486
Echinococcus multilocularis	carbonic anhydrase II	0.2105	0.9804	1
Mycobacterium ulcerans	carbonic anhydrase	0.1451	0.6717	0.9547
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0033	0.0022
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0033	0.0022
Onchocerca volvulus		0.0036	0.0033	0.0289
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0033	0.0028
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0229	0.0947	0.2061
Schistosoma mansoni	carbonic anhydrase	0.1451	0.6717	0.685
Loa Loa (eye worm)	carbonic anhydrase 3	0.2105	0.9804	0.9804
Schistosoma mansoni	carbonic anhydrase	0.0961	0.4401	0.4486
Brugia malayi	beta-lactamase	0.0036	0.0033	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0033	0.0028
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0209	0.0849	0.0844
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0033	0.0022
Echinococcus granulosus	carbonic anhydrase	0.0961	0.4401	0.4489
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0033	0.0028
Mycobacterium tuberculosis	Probable conserved transmembrane protein	0.0236	0.098	0.2135
Mycobacterium ulcerans	hypothetical protein	0.004	0.0055	0.0053
Onchocerca volvulus		0.0205	0.0831	0.8424
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.2105	0.9804	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.2105	0.9804	1
Onchocerca volvulus	Putative sulfate transporter	0.0205	0.0831	0.8424
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.2105	0.9804	1
Entamoeba histolytica	ankyrin, putative	0.007	0.0197	0.0244
Trypanosoma brucei	hypothetical protein, conserved	0.004	0.0055	0.0038
Echinococcus granulosus	carbonic anhydrase II	0.2105	0.9804	1
Trichomonas vaginalis	conserved hypothetical protein	0.1519	0.7034	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0033	0.0028
Brugia malayi	follicle stimulating hormone receptor	0.0232	0.096	0.0975
Plasmodium vivax	sulfate transporter, putative	0.0033	0.0018	0.4488
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0033	0.0016
Entamoeba histolytica	carbonic anhydrase, putative	0.1451	0.6717	1
Echinococcus multilocularis	carbonic anhydrase	0.0961	0.4401	0.4486
Toxoplasma gondii	hypothetical protein	0.0961	0.4401	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0033	0.0029
Onchocerca volvulus		0.0237	0.0985	1
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.2105	0.9804	0.9804
Onchocerca volvulus		0.0036	0.0033	0.0289
Echinococcus granulosus	dynactin 5 p25	0.007	0.0197	0.0201
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0961	0.4401	0.4486
Brugia malayi	hypothetical protein	0.0036	0.0033	0.0029
Mycobacterium leprae	PROBABLE TRANSFERASE	0.0068	0.0184	0.0225
Schistosoma mansoni	hypothetical protein	0.0169	0.0662	0.067
Brugia malayi	beta-lactamase family protein	0.0036	0.0033	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0961	0.4401	0.4398
Schistosoma mansoni	hypothetical protein	0.0961	0.4401	0.4486
Schistosoma mansoni	carbonic anhydrase-related	0.0961	0.4401	0.4486
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0033	0.0029
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.2105	0.9804	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0033	0.0016
Trypanosoma cruzi	hypothetical protein, conserved	0.004	0.0055	0.0038
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.078	0.3547	0.7922

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 38 uM	Cytoprotective activity of the compound on rat tunicamycin treated rat pheochromocytoma cell line PC12 from apoptosis induced by Endoplasmic reticulum stress	ChEMBL.	16002288

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 318657