TDR Targets

Basic information

Technical information

TDR Targets ID: 504596
Name: (5-chloropyridin-3-yl) 5-(4-nitrophenyl)furan -2-carboxylate
MW: 344.706 | Formula: C16H9ClN2O5
H donors: 0 H acceptors: 4 LogP: 3.78 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Clc1cncc(c1)OC(=O)c1ccc(o1)c1ccc(cc1)[N+](=O)[O-]
InChi: 1S/C16H9ClN2O5/c17-11-7-13(9-18-8-11)23-16(20)15-6-5-14(24-15)10-1-3-12(4-2-10)19(21)22/h1-9H
InChiKey: KVPGYJGIPXOKGJ-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

(5-chloro-3-pyridyl) 5-(4-nitrophenyl)furan-2-carboxylate
5-(4-nitrophenyl)-2-furancarboxylic acid (5-chloro-3-pyridyl) ester
5-(4-nitrophenyl)furan-2-carboxylic acid (5-chloro-3-pyridyl) ester

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 brucei	subtilisin peptidase	0.0009	0.0195	0.5
Echinococcus multilocularis	short transient receptor potential channel 6	0.0003	0.0009	0.0024
Trypanosoma cruzi	subtilisin-like serine peptidase, putative	0.0009	0.0195	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0195	0.0195
Toxoplasma gondii	subtilisin SUB2	0.0009	0.0195	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Toxoplasma gondii	subtilisin SUB12	0.0009	0.0195	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Echinococcus granulosus	neuroendocrine convertase 2	0.0009	0.0195	0.053
Schistosoma mansoni	site-1 peptidase (S08 family)	0.0009	0.0195	0.0195
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Plasmodium vivax	subtilisin-like protease 1	0.0009	0.0195	0.5
Toxoplasma gondii	subtilisin SUB9	0.0009	0.0195	0.5
Mycobacterium ulcerans	proline rich membrane-anchored mycosin MycP5	0.0009	0.0195	0.5
Brugia malayi	Membrane-bound transcription factor site-1 protease precursor	0.0009	0.0195	0.0186
Schistosoma mansoni	transient receptor potential channel	0.0003	0.0009	0.0009
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.0009	0.0195	0.0195
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Mycobacterium tuberculosis	Probable membrane-anchored mycosin MycP4 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-4)	0.0009	0.0195	0.5
Loa Loa (eye worm)	proprotein convertase 2	0.0009	0.0195	0.0195
Plasmodium falciparum	subtilisin-like protease 2	0.0009	0.0195	0.5
Mycobacterium tuberculosis	Probable proline rich membrane-anchored mycosin MycP5 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-5)	0.0009	0.0195	0.5
Toxoplasma gondii	subtilisin SUB11	0.0009	0.0195	0.5
Toxoplasma gondii	subtilisin SUB8	0.0009	0.0195	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Trypanosoma cruzi	subtilisin-like serine peptidase, putative	0.0009	0.0195	1
Loa Loa (eye worm)	hypothetical protein	0.0003	0.0009	0.0009
Echinococcus multilocularis	membrane bound transcription factor site 1	0.0009	0.0195	0.053
Loa Loa (eye worm)	subtilase	0.0276	1	1
Echinococcus multilocularis	transient receptor potential cation channel	0.0003	0.0009	0.0024
Brugia malayi	Hypothetical subtilase-type proteinase F21H12.6 in chromosome II	0.0009	0.0195	0.0186
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Loa Loa (eye worm)	endoprotease bli-4	0.0009	0.0195	0.0195
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Leishmania major	subtilisin-like serine peptidase	0.0009	0.0195	1
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.0009	0.0195	0.053
Toxoplasma gondii	subtilisin SUB1	0.0009	0.0195	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Schistosoma mansoni	furin-1 (S08 family)	0.0009	0.0195	0.0195
Schistosoma mansoni	subfamily S8B non-peptidase homologue (S08 family)	0.0009	0.0195	0.0195
Brugia malayi	POT family protein	0.0042	0.1408	0.14
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Toxoplasma gondii	subtilisin SUB5	0.0009	0.0195	0.5
Brugia malayi	endoprotease bli-4 precursor	0.0009	0.0195	0.0186
Mycobacterium leprae	Possible secreted protease	0.0009	0.0195	0.5
Toxoplasma gondii	subtilisin SUB10	0.0009	0.0195	0.5
Mycobacterium leprae	PROBABLE PROLINE RICH MEMBRANE-ANCHORED MYCOSIN MYCP5 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-5)	0.0009	0.0195	0.5
Brugia malayi	neuroendocrine convertase 1 precursor	0.0009	0.0195	0.0186
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Toxoplasma gondii	subtilisin SUB4	0.0009	0.0195	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0009	0.0195	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.0009	0.0195	0.0195
Echinococcus granulosus	short transient receptor potential channel 6	0.0003	0.0009	0.0024
Mycobacterium ulcerans	membrane-anchored mycosin MycP3	0.0009	0.0195	0.5
Toxoplasma gondii	subtilisin SUB6	0.0009	0.0195	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Plasmodium falciparum	subtilisin-like protease 1	0.0009	0.0195	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0009	0.0195	0.5
Echinococcus multilocularis	Furin 1	0.0009	0.0195	0.053
Echinococcus granulosus	furin	0.0009	0.0195	0.053
Mycobacterium tuberculosis	Probable membrane-anchored mycosin MycP3 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-3)	0.0009	0.0195	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Trypanosoma cruzi	serine peptidase, clan SB, family S8-like protein	0.0009	0.0195	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Plasmodium vivax	subtilisin-like serine protease, putative	0.0009	0.0195	0.5
Trypanosoma cruzi	subtilisin peptidase	0.0009	0.0195	1
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.0009	0.0195	0.053
Echinococcus multilocularis	neuroendocrine convertase 2	0.0009	0.0195	0.053
Loa Loa (eye worm)	POT family protein	0.0042	0.1408	0.1408
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Echinococcus granulosus	Furin 1	0.0009	0.0195	0.053
Toxoplasma gondii	subtilisin SUB7	0.0009	0.0195	0.5
Mycobacterium leprae	PROBABLE MEMBRANE-ANCHORED MYCOSIN MYCP3 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-3)	0.0009	0.0195	0.5
Echinococcus multilocularis		0.0009	0.0195	0.053
Trichomonas vaginalis	conserved hypothetical protein	0.0009	0.0195	0.5
Schistosoma mansoni	site-1 peptidase (S08 family)	0.0009	0.0195	0.0195
Brugia malayi	celfurPC protein	0.0009	0.0195	0.0186
Plasmodium falciparum	subtilisin-like protease 3	0.0009	0.0195	0.5
Trypanosoma brucei	serine peptidase, clan SB, family S8-like protein	0.0009	0.0195	0.5
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0195	0.0195
Echinococcus granulosus	transient receptor potential cation channel	0.0003	0.0009	0.0024
Echinococcus granulosus	peptidase s8 s53 subtilisin kexin sedolisin	0.0103	0.367	1
Mycobacterium ulcerans	membrane-anchored serine protease (mycosin), MycP4	0.0009	0.0195	0.5
Echinococcus granulosus	membrane bound transcription factor site 1	0.0009	0.0195	0.053
Trichomonas vaginalis	conserved hypothetical protein	0.0009	0.0195	0.5
Echinococcus multilocularis	Peptidase S8 S53, subtilisin kexin sedolisin	0.0103	0.367	1
Brugia malayi	proprotein convertase 2	0.0009	0.0195	0.0186
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Onchocerca volvulus		0.0009	0.0195	0.5
Schistosoma mansoni	tripeptidyl-peptidase II (S08 family)	0.0276	1	1
Mycobacterium tuberculosis	Probable alanine and proline rich membrane-anchored mycosin MycP2 (serine protease) (subtilisin-like protease) (subtilase-like)	0.0009	0.0195	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Plasmodium vivax	subtilisin-like protease 2, putative	0.0009	0.0195	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0009	0.0195	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0009	0.0195	0.5
Echinococcus multilocularis	transient receptor potential cation channel	0.0003	0.0009	0.0024

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 60 nM	Inhibition of SARS-CoV Mpro	ChEMBL.	17931870
Inhibition (binding)	= 60 %	Inhibition of HRV-16 protease 3C expressed in Escherichia coli BL21(DE3) at 1 uM by FRET assay	ChEMBL.	19464175

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

ChEMBL: CHEMBL398437
PubChem: 16204418

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 504596