TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 314.766 | Formula: C17H15ClN2O2
H donors: 0 H acceptors: 2 LogP: 4.35 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)c1nn(c2c1cccc2)Cc1ccc(cc1)Cl
InChi: 1S/C17H15ClN2O2/c1-2-22-17(21)16-14-5-3-4-6-15(14)20(19-16)11-12-7-9-13(18)10-8-12/h3-10H,2,11H2,1H3
InChiKey: JNQJQQIBOONACK-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
Treponema pallidum	flavodoxin	0.0169	0.3504	1
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0441	1	1
Trichomonas vaginalis	sulfite reductase, putative	0.0441	1	1
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0169	0.3504	0.2654
Mycobacterium tuberculosis	Possible electron transfer protein FdxB	0.005	0.0676	0.5
Mycobacterium tuberculosis	Probable monooxygenase	0.005	0.0676	0.5
Mycobacterium tuberculosis	Probable oxidoreductase	0.005	0.0676	0.5
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0441	1	1
Toxoplasma gondii	flavodoxin domain-containing protein	0.0219	0.47	1
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0272	0.5976	0.5976
Schistosoma mansoni	NADH-cytochrome B5 reductase	0.005	0.0676	0.0676
Trypanosoma brucei	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0169	0.3504	0.3033
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0169	0.3504	0.2654
Schistosoma mansoni	cytochrome B5	0.005	0.0676	0.0676
Echinococcus multilocularis	cytochrome b5 reductase 4	0.005	0.0676	0.0676
Toxoplasma gondii	flavodoxin domain-containing protein	0.0219	0.47	1
Mycobacterium tuberculosis	Possible oxygenase	0.005	0.0676	0.5
Giardia lamblia	Hypothetical protein	0.0391	0.8804	1
Loa Loa (eye worm)	diaphorase	0.005	0.0676	0.0676
Echinococcus granulosus	methionine synthase reductase	0.0272	0.5976	0.5976
Brugia malayi	Cytochrome b5-like Heme/Steroid binding domain containing protein	0.005	0.0676	0.0676
Echinococcus granulosus	cytochrome b5 reductase 4	0.005	0.0676	0.0676
Echinococcus granulosus	cytochrome b5 reductase 4	0.005	0.0676	0.0676
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0441	1	1
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0441	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0082	0.1441	0.1441
Loa Loa (eye worm)	cytochrome b5 reductase 4	0.005	0.0676	0.0676
Schistosoma mansoni	cytochrome P450 reductase	0.0441	1	1
Plasmodium falciparum	nitric oxide synthase, putative	0.0441	1	1
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0272	0.5976	0.5976
Plasmodium falciparum	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0169	0.3504	0.3033
Mycobacterium tuberculosis	Hypothetical oxidoreductase	0.005	0.0676	0.5
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0075	0.1276	0.1276
Schistosoma mansoni	diflavin oxidoreductase	0.0219	0.47	0.47
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0169	0.3504	0.3033
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0441	1	1
Plasmodium vivax	flavodoxin domain containing protein	0.0391	0.8804	0.8717
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0075	0.1276	0.1276
Plasmodium vivax	hypothetical protein, conserved	0.0169	0.3504	0.3033
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0169	0.3504	0.2654
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0441	1	1
Entamoeba histolytica	type A flavoprotein, putative	0.0169	0.3504	0.5
Entamoeba histolytica	type A flavoprotein, putative	0.0169	0.3504	0.5
Brugia malayi	diaphorase	0.005	0.0676	0.0676
Onchocerca volvulus		0.005	0.0676	0.5
Echinococcus multilocularis	methionine synthase reductase	0.0272	0.5976	0.5976
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0169	0.3504	0.2654
Entamoeba histolytica	type A flavoprotein, putative	0.0169	0.3504	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0082	0.1441	0.1441
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0441	1	1
Trypanosoma cruzi	NADPH--cytochrome P450 reductase, putative	0.0169	0.3504	0.3033
Plasmodium falciparum	NADPH--cytochrome P450 reductase, putative	0.0169	0.3504	0.3033
Loa Loa (eye worm)	hypothetical protein	0.0441	1	1
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0441	1	1
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0075	0.1276	0.1276
Loa Loa (eye worm)	flavodoxin family protein	0.0169	0.3504	0.3504
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0441	1	1
Trypanosoma cruzi	p450 reductase, putative	0.0441	1	1
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0441	1	1
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0441	1	1
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0391	0.8804	0.8647
Loa Loa (eye worm)	hypothetical protein	0.0065	0.1038	0.1038
Leishmania major	cytochrome P450 reductase, putative	0.0391	0.8804	0.8717
Echinococcus multilocularis	NADH cytochrome b5 reductase 3	0.005	0.0676	0.0676
Leishmania major	p450 reductase, putative	0.0441	1	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0075	0.1276	0.1276
Brugia malayi	FAD binding domain containing protein	0.0272	0.5976	0.5976
Entamoeba histolytica	type A flavoprotein, putative	0.0169	0.3504	0.5
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0441	1	1
Leishmania major	hypothetical protein, conserved	0.0169	0.3504	0.3033
Brugia malayi	FAD binding domain containing protein	0.0441	1	1
Entamoeba histolytica	type A flavoprotein, putative	0.0169	0.3504	0.5
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0441	1	1
Giardia lamblia	Nitric oxide synthase, inducible	0.0391	0.8804	1
Chlamydia trachomatis	sulfite reductase	0.0272	0.5976	1
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0222	0.478	0.478
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0441	1	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0441	1	1
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0169	0.3504	0.3033
Echinococcus granulosus	NADH cytochrome b5 reductase 3	0.005	0.0676	0.0676
Brugia malayi	flavodoxin family protein	0.0169	0.3504	0.3504

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (functional)	= 39.04 uM	PUBCHEM_BIOASSAY: Antifungal Drug Resistance - Mammalian Cell Toxicity Measured in Cell-Based System Using Plate Reader - 2037-04_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2007]	ChEMBL.	No reference

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: CHEMBL1902952

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 1537354