TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 333.791 | Formula: C16H17ClFN5
H donors: 1 H acceptors: 3 LogP: 3.41 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1Cl)Cc1nn(c2c1c(N)ncn2)C(C)(C)C
InChi: 1S/C16H17ClFN5/c1-16(2,3)23-15-13(14(19)20-8-21-15)12(22-23)7-9-4-5-11(18)10(17)6-9/h4-6,8H,7H2,1-3H3,(H2,19,20,21)
InChiKey: FOHYWRFSSYKEMV-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 tuberculosis	Probable transmembrane multidrug efflux pump	0.00954226	0.0536633	0.5
Entamoeba histolytica	hypothetical protein, conserved	0.131336	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.00954226	0.0536633	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.00954226	0.0536633	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.00954226	0.0536633	1
Trichomonas vaginalis	abcb9, putative	0.00954226	0.0536633	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.00954226	0.0536633	1
Echinococcus granulosus	multidrug resistance protein 1	0.00756029	0.0382633	0.713026
Loa Loa (eye worm)	hypothetical protein	0.00951477	0.0534496	0.996019
Onchocerca volvulus		0.00954226	0.0536633	1
Echinococcus granulosus	multidrug resistance protein 1	0.00954226	0.0536633	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.00954226	0.0536633	1
Leishmania major	p-glycoprotein	0.00954226	0.0536633	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.00954226	0.0536633	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.00954226	0.0536633	1
Echinococcus multilocularis	ATP binding cassette sub family B	0.00951477	0.0534496	0.996019
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.00954226	0.0536633	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.00954226	0.0536633	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.00954226	0.0536633	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.00954226	0.0536633	1
Echinococcus granulosus	multidrug resistance protein 1	0.00756029	0.0382633	0.713026
Trichomonas vaginalis	ABC transporter, putative	0.00954226	0.0536633	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.00954226	0.0536633	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.00954226	0.0536633	1
Loa Loa (eye worm)	hypothetical protein	0.00954226	0.0536633	1
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.00954226	0.0536633	0.5
Trichomonas vaginalis	abcb9, putative	0.00954226	0.0536633	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.00954226	0.0536633	1
Brugia malayi	ABC transporter family protein	0.00954226	0.0536633	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.00954226	0.0536633	1
Echinococcus granulosus	multidrug resistance protein 1	0.00954226	0.0536633	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.00954226	0.0536633	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.00954226	0.0536633	1
Schistosoma mansoni	smdr2	0.00954226	0.0536633	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.00954226	0.0536633	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.00954226	0.0536633	1
Echinococcus granulosus	multidrug resistance protein 1	0.00954226	0.0536633	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.00954226	0.0536633	1
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.00954226	0.0536633	0.5
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.00954226	0.0536633	1
Brugia malayi	multidrug resistance protein 3	0.00954226	0.0536633	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.00954226	0.0536633	1
Loa Loa (eye worm)	hypothetical protein	0.00954226	0.0536633	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.00954226	0.0536633	1
Trichomonas vaginalis	ABC transporter, putative	0.00954226	0.0536633	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.00954226	0.0536633	1
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.00954226	0.0536633	0.5
Echinococcus multilocularis	multidrug resistance protein 1	0.00954226	0.0536633	1
Trichomonas vaginalis	abcb9, putative	0.00954226	0.0536633	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.00954226	0.0536633	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.00954226	0.0536633	1
Schistosoma mansoni	multidrug resistance protein	0.00954226	0.0536633	1
Plasmodium falciparum	multidrug resistance protein 1	0.00954226	0.0536633	0.5
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.00951477	0.0534496	0.996019
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.00954226	0.0536633	1
Plasmodium vivax	multidrug resistance protein 1, putative	0.00954226	0.0536633	0.5
Trichomonas vaginalis	ABC transporter, putative	0.00954226	0.0536633	1
Echinococcus multilocularis	multidrug resistance protein 1	0.00756029	0.0382633	0.713026
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.00954226	0.0536633	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.00954226	0.0536633	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.00954226	0.0536633	1
Trichomonas vaginalis	taga, putative	0.00954226	0.0536633	1
Echinococcus multilocularis	multidrug resistance protein 1	0.00954226	0.0536633	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.00954226	0.0536633	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.00954226	0.0536633	1
Loa Loa (eye worm)	multidrug resistance protein 3	0.00954226	0.0536633	1
Trichomonas vaginalis	ABC transporter, putative	0.00954226	0.0536633	1
Schistosoma mansoni	multidrug resistance protein	0.00954226	0.0536633	1
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.00954226	0.0536633	0.5
Schistosoma mansoni	multidrug resistance protein	0.00954226	0.0536633	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.41 uM	Antiparasitic activity against wild type tachyzoites of Toxoplasma gondii RH type 1 infected in HFF cells incubated for 20 mins prior to inoculation followed by compound washout at 4 hrs measured after 72 hrs by beta-galactoside reporter assay	ChEMBL.	23470217
IC50 (functional)	= 1.7 uM	AntiToxoplasma gondii activity data 2-day killing assay: IC50 (uM), Experiment F	ChEMBL.	No reference
Inhibition (binding)		Compound was evaluated for the inhibition of human FECH at 10uM	MMV_PBOX.	No reference
Inhibition (functional)	= 98.28 %	AntiToxoplasma gondii activity data 2-day killing assay: inhibition at 10 uM (%) Experiment C	ChEMBL.	No reference
Inhibition (functional)	= 100 %	AntiToxoplasma gondii activity data Inhibition of plaque forming efficiency (%) Experiment A	ChEMBL.	No reference
Inhibition (functional)	= 95.55 uM	AntiToxoplasma gondii activity data 2-day killing assay: inhibition at 10 uM (%) Experiment E	ChEMBL.	No reference
Inhibition (functional)	= 100 uM	AntiToxoplasma gondii activity data 2-day killing assay: inhibition at 10 uM (%) Experiment D	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Toxoplasma gondii		23470217

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: CHEMBL2324589

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1728092