TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 460.869 | Formula: C19H14ClFN6O3S
H donors: 2 H acceptors: 6 LogP: 2.4 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)Nc1nn2c(n1)ccc(c2)c1cnc(c(c1)NS(=O)(=O)c1ccc(cc1)F)Cl
InChi: 1S/C19H14ClFN6O3S/c1-11(28)23-19-24-17-7-2-12(10-27(17)25-19)13-8-16(18(20)22-9-13)26-31(29,30)15-5-3-14(21)4-6-15/h2-10,26H,1H3,(H,23,25,28)
InChiKey: NVAPPQYBNBVKDJ-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
Echinococcus multilocularis	protein will die slowly	0.0971	1	1
Loa Loa (eye worm)	steroid hormone receptor	0.0058	0.0157	0.0157
Schistosoma mansoni	hypothetical protein	0.0971	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0058	0.0157	0.0157
Brugia malayi	ecdysteroid receptor	0.0937	0.9631	0.9631
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0043	0	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.0058	0.0157	0.0157
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0058	0.0157	0.0157
Onchocerca volvulus	Bile acid receptor homolog	0.0937	0.9631	0.9631
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.0426	0.4128	0.4128
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0043	0	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0058	0.0157	0.0157
Trichomonas vaginalis	retinoblastoma binding protein, putative	0.0073	0.0321	0.0321
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0043	0	0.5
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	0.0243	0.2148	0.2148
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0058	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0157	0.0157
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0058	0.0157	0.0157
Loa Loa (eye worm)	WD40 repeat protein	0.0971	1	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0058	0.0157	0.0157
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0058	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0157	0.0157
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0058	0.0157	0.0157
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0058	0.0157	0.0157
Schistosoma mansoni	retinoblastoma binding protein	0.0073	0.0321	0.0321
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0058	0.0157	0.0157
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0058	0.0157	0.0157
Mycobacterium ulcerans	protease II (oligopeptidase B), PtrB	0.0043	0	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0058	0.0157	0.0157
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0058	0.0157	0.0157
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0058	0.0157	0.0157
Echinococcus multilocularis	wd40 repeat	0.0073	0.0321	0.0321
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9B	0.0243	0.2148	1
Trichomonas vaginalis	WD repeat domain, putative	0.0971	1	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0058	0.0157	0.0157
Trypanosoma brucei	serine peptidase, Clan SC, Family S9B	0.0243	0.2148	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0058	0.0157	0.0157
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0058	0.0157	0.0157
Brugia malayi	Nuclear hormone receptor-like 1	0.0058	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0632	0.0632
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.0426	0.4128	0.4128
Brugia malayi	photoreceptor-specific nuclear receptor	0.0058	0.0157	0.0157
Trypanosoma brucei	Dipeptidyl-peptidase 8-like, putative	0.0243	0.2148	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0058	0.0157	0.0157
Mycobacterium tuberculosis	Probable protease II PtrBb [second part] (oligopeptidase B)	0.0043	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0937	0.9631	0.9631
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0058	0.0157	0.0157
Toxoplasma gondii	dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein	0.0184	0.1516	1
Schistosoma mansoni	coup transcription factor	0.0058	0.0157	0.0157
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0058	0.0157	0.0157
Echinococcus multilocularis	Dipeptidyl peptidase 9	0.0243	0.2148	0.2148
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0157	0.0157
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0058	0.0157	0.0157
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0043	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0058	0.0157	0.0157
Echinococcus granulosus	wd40 repeat	0.0073	0.0321	0.0321
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0157	0.0157
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0058	0.0157	0.0157
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0058	0.0157	0.0157
Echinococcus granulosus	protein will die slowly	0.0971	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0058	0.0157	0.0157
Entamoeba histolytica	hypothetical protein, conserved	0.0043	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0058	0.0157	0.0157
Brugia malayi	prolyl oligopeptidase family protein	0.0426	0.4128	0.4128
Echinococcus granulosus	ecdysone induced protein 78C	0.0058	0.0157	0.0157
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0058	0.0157	0.0157
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0058	0.0157	0.0157
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0058	0.0157	0.0157
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0058	0.0157	0.0157
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0058	0.0157	0.0157
Plasmodium vivax	hypothetical protein, conserved	0.0043	0	0.5
Echinococcus granulosus	Dipeptidyl peptidase 9	0.0243	0.2148	0.2148
Onchocerca volvulus	Protein ultraspiracle homolog	0.0058	0.0157	0.0157
Mycobacterium tuberculosis	Probable peptidase	0.0043	0	0.5
Trypanosoma cruzi	dipeptidyl-peptidase 8-like serine peptidase	0.0243	0.2148	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0058	0.0157	0.0157
Schistosoma mansoni	nuclear hormone receptor	0.0058	0.0157	0.0157
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.0426	0.4128	0.4128
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0043	0	0.5
Echinococcus multilocularis	FTZ F1 alpha	0.0058	0.0157	0.0157
Onchocerca volvulus		0.0971	1	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0058	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0141	0.1049	0.1049
Leishmania major	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	0.0243	0.2148	1
Brugia malayi	prolyl oligopeptidase family protein	0.0243	0.2148	0.2148
Brugia malayi	steroid hormone receptor	0.0058	0.0157	0.0157
Echinococcus multilocularis	ecdysone induced protein 78C	0.0058	0.0157	0.0157
Brugia malayi	nuclear receptor NHR-88	0.0058	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0157	0.0157
Schistosoma mansoni	retinoic acid receptor RXR	0.0058	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0157	0.0157
Plasmodium falciparum	peptidase, putative	0.0043	0	0.5
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0043	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0058	0.0157	0.0157
Trichomonas vaginalis	conserved hypothetical protein	0.0073	0.0321	0.0321
Mycobacterium leprae	PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B)	0.0043	0	0.5
Onchocerca volvulus		0.0058	0.0157	0.0157
Brugia malayi	Steroid receptor seven-up type 2	0.0058	0.0157	0.0157
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0058	0.0157	0.0157
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0058	0.0157	0.0157
Schistosoma mansoni	thyroid hormone receptor	0.0058	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0321	0.0321
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0043	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0058	0.0157	0.0157
Brugia malayi	nuclear hormone receptor	0.0058	0.0157	0.0157
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0058	0.0157	0.0157
Brugia malayi	hypothetical protein	0.0141	0.1049	0.1049
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0058	0.0157	0.0157
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.0426	0.4128	0.4128
Loa Loa (eye worm)	prolyl oligopeptidase	0.0426	0.4128	0.4128
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0058	0.0157	0.0157
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0058	0.0157	0.0157
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0058	0.0157	0.0157
Echinococcus granulosus	FTZ F1 alpha	0.0058	0.0157	0.0157
Brugia malayi	Hypothetical WD-repeat protein F21H12.1 in chromosome II	0.0073	0.0321	0.0321
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0058	0.0157	0.0157

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 19.79 uM	Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay	ChEMBL.	23871904

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	23871904

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: CHEMBL2417831

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 1775076