TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 335.357 | Formula: C19H17N3O3
H donors: 2 H acceptors: 5 LogP: 1.17 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccc2c(c1)[C@@H](NC(=O)c1ccncc1)[C@@H](C(C2=O)(C)C)O
InChi: 1S/C19H17N3O3/c1-19(2)16(23)13-4-3-11(10-20)9-14(13)15(17(19)24)22-18(25)12-5-7-21-8-6-12/h3-9,15,17,24H,1-2H3,(H,22,25)/t15-,17+/m1/s1
InChiKey: SRXFVGITHMAJKQ-WBVHZDCISA-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
Schistosoma mansoni	organic anion transporter	0.0081	0.1001	0.2024
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.02	0.3804	0.3619
Echinococcus multilocularis	neuropeptide receptor A26	0.0462	1	1
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	0.0067	0.0673	0.1091
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0394	0.1036
Echinococcus granulosus	neuropeptide receptor A26	0.0462	1	1
Onchocerca volvulus		0.0055	0.0394	0.1036
Trypanosoma cruzi	dipeptidyl-peptidase 8-like serine peptidase	0.0067	0.0673	0.5388
Onchocerca volvulus		0.0081	0.1001	0.2632
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1001	0.2632
Loa Loa (eye worm)	transcription factor SMAD2	0.0118	0.1877	0.4936
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.02	0.3804	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1001	0.2632
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0299	0.0786
Onchocerca volvulus		0.0081	0.1001	0.2632
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.029	0.4048
Echinococcus multilocularis	Solute carrier organic anion transporter family	0.0081	0.1001	0.0733
Echinococcus granulosus	organic anion transporting polypeptide 30B	0.0081	0.1001	0.0733
Toxoplasma gondii	dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein	0.0067	0.0673	0.0914
Brugia malayi	prolyl oligopeptidase family protein	0.02	0.3804	1
Toxoplasma gondii	1,3-beta-glucan synthase component protein	0.0229	0.4483	1
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.02	0.3804	0.3619
Echinococcus multilocularis	neuropeptide s receptor	0.0462	1	1
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0051	0.029	0.0762
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1001	0.2632
Trichomonas vaginalis	chromobox protein, putative	0.0069	0.0716	1
Toxoplasma gondii	protease inhibitor PI2	0.0055	0.0394	0.0249
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0394	0.1036
Brugia malayi	hypothetical protein	0.0081	0.1001	0.2632
Brugia malayi	SPARC precursor	0.0055	0.0394	0.1036
Loa Loa (eye worm)	MH2 domain-containing protein	0.0118	0.1877	0.4936
Echinococcus multilocularis	Dipeptidyl peptidase 9	0.0067	0.0673	0.0395
Brugia malayi	prostaglandin transporter	0.0081	0.1001	0.2632
Toxoplasma gondii	Kazal-type serine protease inhibitor domain-containing protein	0.0055	0.0394	0.0249
Echinococcus multilocularis	follistatin	0.0055	0.0394	0.0107
Echinococcus granulosus	Dipeptidyl peptidase 9	0.0067	0.0673	0.0395
Brugia malayi	sodium-independent organic anion transporter family protein	0.0081	0.1001	0.2632
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.02	0.3804	1
Onchocerca volvulus	Putative organic anion transporter	0.0081	0.1001	0.2632
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.0055	0.0394	0.1036
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0042	0.0069	0.0182
Loa Loa (eye worm)	sodium-independent organic anion transporter	0.0081	0.1001	0.2632
Brugia malayi	Heterochromatin protein 1	0.0069	0.0716	0.1881
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.029	0.4048
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0394	0.1036
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0394	0.1036
Echinococcus granulosus	Solute carrier organic anion transporter family	0.0081	0.1001	0.0733
Schistosoma mansoni	chromobox protein	0.0069	0.0716	0.1212
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1001	0.2632
Toxoplasma gondii	Kazal-type serine protease inhibitor domain-containing protein	0.0055	0.0394	0.0249
Giardia lamblia	Kinase, CMGC MAPK	0.0051	0.029	0.5
Onchocerca volvulus		0.0081	0.1001	0.2632
Schistosoma mansoni	hypothetical protein	0.0168	0.3048	0.7848
Schistosoma mansoni	agrin	0.0055	0.0394	0.0297
Brugia malayi	secreted modular calcium-binding protein 1	0.0055	0.0394	0.1036
Schistosoma mansoni	organic anion transporter	0.0081	0.1001	0.2024
Toxoplasma gondii	Kazal-type serine protease inhibitor domain-containing protein	0.0055	0.0394	0.0249
Trichomonas vaginalis	chromobox protein, putative	0.0069	0.0716	1
Toxoplasma gondii	transporter, major facilitator family protein	0.0081	0.1001	0.1697
Schistosoma mansoni	follistatin	0.0055	0.0394	0.0297
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.0055	0.0394	0.1036
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.0055	0.0394	0.1036
Onchocerca volvulus		0.0081	0.1001	0.2632
Schistosoma mansoni	hypothetical protein	0.0168	0.3048	0.7848
Onchocerca volvulus	Putative organic anion transporter	0.0081	0.1001	0.2632
Echinococcus granulosus	chromobox protein 1	0.0069	0.0716	0.0439
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.029	0.4048
Echinococcus multilocularis	agrin	0.0055	0.0394	0.0107
Brugia malayi	hypothetical protein	0.0081	0.1001	0.2632
Brugia malayi	hypothetical protein	0.0051	0.0299	0.0786
Echinococcus multilocularis	expressed protein	0.0055	0.0394	0.0107
Brugia malayi	prolyl oligopeptidase family protein	0.0067	0.0673	0.1769
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.0069	0.0969
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.0055	0.0394	0.1036
Brugia malayi	MAP kinase sur-1	0.0051	0.029	0.0762
Brugia malayi	MH2 domain containing protein	0.0118	0.1877	0.4936
Brugia malayi	sodium-independent organic anion transporter family protein	0.0081	0.1001	0.2632
Leishmania major	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	0.0067	0.0673	1
Echinococcus multilocularis	organic anion transporting polypeptide 30B	0.0081	0.1001	0.0733
Echinococcus multilocularis	chromobox protein 1	0.0069	0.0716	0.0439
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1001	0.2632
Loa Loa (eye worm)	heterochromatin protein 1	0.0069	0.0716	0.1881
Echinococcus multilocularis	geminin	0.0168	0.3048	0.284
Echinococcus granulosus	follistatin	0.0055	0.0394	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1001	0.2632
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.0069	0.0969
Trypanosoma brucei	serine peptidase, Clan SC, Family S9B	0.0067	0.0673	1
Echinococcus granulosus	agrin	0.0055	0.0394	0.0107
Loa Loa (eye worm)	agrin synaptic family protein	0.0055	0.0394	0.1036
Onchocerca volvulus		0.0081	0.1001	0.2632
Trichomonas vaginalis	CMGC family protein kinase	0.0051	0.029	0.4048
Trypanosoma brucei	Dipeptidyl-peptidase 8-like, putative	0.0067	0.0673	1
Echinococcus multilocularis	chromobox protein 1	0.0069	0.0716	0.0439
Echinococcus granulosus	chromobox protein 1	0.0069	0.0716	0.0439
Loa Loa (eye worm)	prolyl oligopeptidase	0.02	0.3804	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1001	0.2632
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9B	0.0067	0.0673	0.5388
Toxoplasma gondii	Kazal-type serine protease inhibitor domain-containing protein	0.0055	0.0394	0.0249
Onchocerca volvulus	Putative organic anion transporter	0.0081	0.1001	0.2632
Schistosoma mansoni	chromobox protein	0.0069	0.0716	0.1212
Echinococcus granulosus	geminin	0.0168	0.3048	0.284
Loa Loa (eye worm)	kazal-type serine protease inhibitor domain-containing protein	0.0055	0.0394	0.1036
Trypanosoma cruzi	MFS transporter, putative	0.0081	0.1001	1
Brugia malayi	sodium-independent organic anion transporter family protein	0.0081	0.1001	0.2632

Activities

Activity type	Activity value	Assay description	Source	Reference
Delta blood pressure (functional)	< 20 mmHg	Change in systolic blood pressure at intervals of 1 hr after oral administration of 1 mg/kg of compound in spontaneously hypertensive rats (in vitro); Not significant	ChEMBL.	8340916
IC50 (functional)	> 10 uM	In vitro inhibition of spontaneous tone of guinea pig tracheal spirals	ChEMBL.	8340916
Inhibition (functional)	= 39 %	Percentage of inhibition of noradrenaline-induced contractions in rat portal vein at 10 microM (in vitro)	ChEMBL.	8340916

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: CHEMBL309139

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 109707