TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 383.827 | Formula: C19H11ClFN3OS
H donors: 1 H acceptors: 3 LogP: 4.53 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1NC(=O)c1cnccc1Cl)c1nc2c(s1)cccc2
InChi: 1S/C19H11ClFN3OS/c20-13-7-8-22-10-12(13)18(25)23-16-9-11(5-6-14(16)21)19-24-15-3-1-2-4-17(15)26-19/h1-10H,(H,23,25)
InChiKey: UNRWXUXAORADNP-UHFFFAOYSA-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
Mycobacterium ulcerans	phosphoglycerate mutase	0.0084	0.0069	0.0046
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0268	0.0444	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0071	0.0043	0.618
Giardia lamblia	Hypothetical protein	0.2928	0.586	0.5
Echinococcus multilocularis	phosphoglycerate mutase	0.0084	0.0069	0.0027
Toxoplasma gondii	phosphoglycerate mutase	0.0084	0.0069	1
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0164	0.0233	0.0233
Echinococcus granulosus	serine:threonine protein phosphatase PGAM5	0.0084	0.0069	0.0069
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0069	0.0053
Mycobacterium ulcerans	phosphoglyceromutase	0.0084	0.0069	0.0046
Mycobacterium ulcerans	hypothetical protein	0.0084	0.0069	0.0046
Echinococcus granulosus	tumor protein p63	0.0394	0.07	0.07
Plasmodium falciparum	phosphoglycerate mutase, putative	0.0084	0.0069	0.5
Schistosoma mansoni	hypothetical protein	0.0084	0.0069	0.0053
Onchocerca volvulus	Protein UBASH3A homolog	0.0084	0.0069	0.0053
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0071	0.0043	0.0043
Schistosoma mansoni	hypothetical protein	0.0084	0.0069	0.0053
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0084	0.0069	1
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.2117	0.4209	0.4169
Plasmodium vivax	phosphoglycerate mutase, putative	0.0084	0.0069	1
Onchocerca volvulus		0.0084	0.0069	0.0053
Mycobacterium ulcerans	acid phosphatase	0.0084	0.0069	0.0046
Echinococcus multilocularis	phosphoglycerate mutase	0.0084	0.0069	0.0027
Onchocerca volvulus	Protein UBASH3A homolog	0.0084	0.0069	0.0053
Mycobacterium ulcerans	bifunctional RNase H/acid phosphatase	0.0084	0.0069	0.0046
Mycobacterium leprae	conserved hypothetical protein	0.0084	0.0069	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.4878	0.9829	0.9828
Leishmania major	glycerolphosphate mutase, putative	0.0084	0.0069	0.0027
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.4962	1	1
Giardia lamblia	Hypothetical protein	0.2928	0.586	0.5
Mycobacterium ulcerans	hypothetical protein	0.0084	0.0069	0.0046
Schistosoma mansoni	hypothetical protein	0.0084	0.0069	0.0053
Echinococcus granulosus	serine:threonine protein phosphatase PGAM5	0.0084	0.0069	0.0069
Treponema pallidum	phosphoglyceromutase	0.0084	0.0069	0.5
Mycobacterium tuberculosis	Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM)	0.0084	0.0069	0.0661
Mycobacterium tuberculosis	Conserved protein	0.0084	0.0069	0.0661
Echinococcus granulosus	phosphoglycerate mutase	0.0084	0.0069	0.0069
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.4878	0.9829	0.9828
Mycobacterium leprae	PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM)	0.0084	0.0069	0.5
Loa Loa (eye worm)	acetyltransferase	0.0169	0.0243	0.0227
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqD	0.0084	0.0069	0.0661
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0069	0.0053
Trichomonas vaginalis	conserved hypothetical protein	0.0084	0.0069	1
Mycobacterium tuberculosis	Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase)	0.0084	0.0069	0.0661
Echinococcus granulosus	phosphoglycerate mutase	0.0084	0.0069	0.0069
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0084	0.0069	1
Echinococcus multilocularis	phosphoglycerate mutase	0.0084	0.0069	0.0027
Loa Loa (eye worm)	phosphoglycerate mutase	0.0084	0.0069	0.0053
Mycobacterium ulcerans	phosphoglycerate mutase	0.0084	0.0069	0.0046
Mycobacterium ulcerans	fructose-2,6-bisphosphatase GpmB	0.2928	0.586	1
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0169	0.0243	0.0227
Schistosoma mansoni	aldehyde dehydrogenase	0.0071	0.0043	0.0027
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0084	0.0069	1
Onchocerca volvulus		0.0084	0.0069	0.0053
Loa Loa (eye worm)	hypothetical protein	0.2845	0.569	0.5683
Leishmania major	phosphoglycerate mutase family member 5, putative	0.0084	0.0069	0.0027
Plasmodium vivax	phosphoglucomutase-2, putative	0.0084	0.0069	1
Brugia malayi	Muscleblind-like protein	0.0174	0.0253	1
Mycobacterium tuberculosis	Conserved protein	0.0084	0.0069	0.0661
Mycobacterium tuberculosis	PE-PGRS family protein PE_PGRS11	0.0084	0.0069	0.0661
Leishmania major	phosphoglycerate mutase protein, putative	0.0084	0.0069	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0069	0.0053
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.2117	0.4209	0.4169
Mycobacterium leprae	conserved hypothetical protein	0.0084	0.0069	0.5
Schistosoma mansoni	phosphoglycerate mutase	0.0084	0.0069	0.0053
Mycobacterium ulcerans	hypothetical protein	0.2928	0.586	1
Leishmania major	hypothetical protein, unknown function	0.0084	0.0069	0.0027
Schistosoma mansoni	phosphoglycerate mutase	0.0084	0.0069	0.0053
Mycobacterium leprae	Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase)	0.0084	0.0069	0.5
Leishmania major	hypothetical protein, conserved	0.0084	0.0069	0.0027
Loa Loa (eye worm)	hypothetical protein	0.4962	1	1
Mycobacterium leprae	POSSIBLE HYDROLASE MUTT1	0.0084	0.0069	0.5
Mycobacterium ulcerans	phosphohistidine phosphatase SixA	0.0084	0.0069	0.0046
Onchocerca volvulus	Protein UBASH3A homolog	0.0084	0.0069	0.0053
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0084	0.0069	1
Echinococcus multilocularis	serine:threonine protein phosphatase PGAM5	0.0084	0.0069	0.0027
Echinococcus multilocularis	phosphoglycerate mutase	0.0084	0.0069	0.0027
Schistosoma mansoni	6-phosphofructokinase	0.4962	1	1
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.4962	1	1
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0084	0.0069	1
Schistosoma mansoni	hypothetical protein	0.0084	0.0069	0.0053
Onchocerca volvulus		0.4962	1	1
Echinococcus granulosus	phosphoglycerate mutase	0.0084	0.0069	0.0069
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.2928	0.586	1
Schistosoma mansoni	hypothetical protein	0.0084	0.0069	0.0053
Echinococcus multilocularis	phosphoglycerate mutase	0.0084	0.0069	0.0027
Mycobacterium leprae	conserved hypothetical protein	0.0084	0.0069	0.5
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0084	0.0069	1
Leishmania major	fructose-6-phosphate2-kinase/fructose-2,6-bisph os phatase-likeprotein	0.0084	0.0069	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0069	0.0053
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0169	0.0243	0.0201
Onchocerca volvulus	Protein UBASH3A homolog	0.0084	0.0069	0.0053
Mycobacterium leprae	probable isochorismate synthase EntC	0.0084	0.0069	0.5
Loa Loa (eye worm)	hypothetical protein	0.0174	0.0253	0.0237
Trypanosoma brucei	6-phosphofructo-2-kinase 2	0.4878	0.9829	0.9828
Plasmodium falciparum	phosphoglucomutase-2	0.0084	0.0069	0.5
Mycobacterium tuberculosis	Possible hydrolase MutT1	0.0084	0.0069	0.0661
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.2117	0.4209	0.4169
Echinococcus multilocularis	muscleblind protein	0.0174	0.0253	0.0211
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.4962	1	1
Leishmania major	hypothetical protein, conserved	0.0084	0.0069	0.0027
Toxoplasma gondii	phosphoglycerate mutase family protein	0.0084	0.0069	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0071	0.0043	0.0027
Toxoplasma gondii	phosphoglycerate mutase PGMII	0.0084	0.0069	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0084	0.0069	0.0661
Echinococcus multilocularis	tumor protein p63	0.0394	0.07	0.066
Trichomonas vaginalis	conserved hypothetical protein	0.0084	0.0069	1
Mycobacterium ulcerans	lipoprotein LpqD	0.0084	0.0069	0.0046
Echinococcus granulosus	phosphoglycerate mutase	0.0084	0.0069	0.0069
Loa Loa (eye worm)	hypothetical protein	0.4878	0.9829	0.9829
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein	0.2117	0.4209	0.4184
Mycobacterium leprae	PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE)	0.0084	0.0069	0.5
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.4878	0.9829	0.9829
Echinococcus granulosus	muscleblind protein	0.0174	0.0253	0.0253
Echinococcus multilocularis	6 phosphofructo 2 kinase:fructose 2	0.4962	1	1
Onchocerca volvulus		0.0084	0.0069	0.0053
Mycobacterium tuberculosis	Glucosyl-3-phosphoglycerate phosphatase GpgP	0.0084	0.0069	0.0661
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.4962	1	1
Echinococcus multilocularis	phosphoglycerate mutase	0.0084	0.0069	0.0027
Echinococcus multilocularis	serine:threonine protein phosphatase PGAM5	0.0084	0.0069	0.0027
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0084	0.0069	1
Schistosoma mansoni	hypothetical protein	0.0084	0.0069	0.0053
Leishmania major	phosphoglycerate mutase, putative	0.0084	0.0069	0.0027
Mycobacterium ulcerans	hydrolase MutT1	0.0084	0.0069	0.0046
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.0084	0.0069	1
Brugia malayi	acetyltransferase, GNAT family protein	0.0169	0.0243	0.9427
Echinococcus multilocularis	muscleblind protein 1	0.0174	0.0253	0.0211
Echinococcus granulosus	phosphoglycerate mutase	0.0084	0.0069	0.0069
Leishmania major	hypothetical protein, conserved	0.0084	0.0069	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0174	0.0253	0.0237
Chlamydia trachomatis	2,3-bisphosphoglycerate-dependent phosphoglycerate mutase	0.0084	0.0069	0.5
Mycobacterium leprae	Possible phosphoglycerate mutase	0.0084	0.0069	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.18 uM	Antitrypanosomal activity against Trypanosoma brucei brucei assessed as parasite growth inhibition after 48 hrs by Cell-Titer Glo assay	ChEMBL.	23746473
EC50 (ADMET)	> 25 uM	Cytotoxicity against human BJ cells assessed as growth inhibition after 72 hrs by Cell-Titer Glo assay	ChEMBL.	23746473

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Trypanosoma brucei gambiense		23746473

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: CHEMBL2401891

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1779052