TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 379.409 | Formula: C21H21N3O4
H donors: 2 H acceptors: 4 LogP: 1.83 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Nc1cc[n+](cc1)Cc1ccc(cc1)C1=C(C(=O)[O-])N2[C@H](C1)[C@H](C2=O)[C@H](O)C
InChi: 1S/C21H21N3O4/c1-12(25)18-17-10-16(19(21(27)28)24(17)20(18)26)14-4-2-13(3-5-14)11-23-8-6-15(22)7-9-23/h2-9,12,17-18,22,25H,10-11H2,1H3,(H,27,28)/t12-,17-,18-/m1/s1
InChiKey: BGIDOYOPACJTAD-NXOUGTEYSA-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 leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0093	0.0813	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.006	0.0368	0.0383
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0025	0.0029
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.035	0.0406
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.006	0.0368	0.0368
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.035	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.006	0.0368	0.0399
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.006	0.0368	0.0368
Schistosoma mansoni	thyroid hormone receptor	0.0435	0.5454	0.6323
Schistosoma mansoni	retinoic acid receptor RXR	0.006	0.0368	0.0427
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.006	0.0368	0.0399
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0207	0.0216
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0084	0.0687	0.8342
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.006	0.0368	0.0368
Trypanosoma brucei	trypanothione reductase	0.0037	0.0049	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0207	0.0207
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.006	0.0368	0.0427
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0084	0.0687	0.8342
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.035	0.5
Onchocerca volvulus	Protein ultraspiracle homolog	0.006	0.0368	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.006	0.0368	0.0399
Schistosoma mansoni	hypothetical protein	0.0035	0.0025	0.0029
Plasmodium falciparum	glutathione reductase	0.0037	0.0049	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.006	0.0368	0.0399
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.035	0.5
Onchocerca volvulus		0.006	0.0368	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.006	0.0368	0.0399
Schistosoma mansoni	RAR-like nuclear receptor	0.006	0.0368	0.0427
Schistosoma mansoni	thyroid hormone receptor	0.0435	0.5454	0.6323
Loa Loa (eye worm)	hypothetical protein	0.006	0.0368	0.0383
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0093	0.0813	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.006	0.0368	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.006	0.0368	0.0368
Loa Loa (eye worm)	hypothetical protein	0.006	0.0368	0.0383
Entamoeba histolytica	hypothetical protein	0.0035	0.0025	0.5
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0375	0.4637	0.5363
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0084	0.0687	0.8342
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.006	0.0368	0.0383
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0741	0.9615	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0084	0.0687	0.8342
Loa Loa (eye worm)	thioredoxin reductase	0.0037	0.0049	0.0051
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.006	0.0368	0.0399
Loa Loa (eye worm)	hypothetical protein	0.006	0.0368	0.0383
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.006	0.0368	0.0383
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0059	0.035	0.3941
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.006	0.0368	0.0368
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.006	0.0368	0.0399
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.006	0.0368	0.0368
Trypanosoma cruzi	trypanothione reductase, putative	0.0037	0.0049	0.5
Schistosoma mansoni	hypothetical protein	0.0375	0.4637	0.5376
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.006	0.0368	0.0399
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0207	0.0207
Loa Loa (eye worm)	hypothetical protein	0.006	0.0368	0.0383
Echinococcus granulosus	thioredoxin glutathione reductase	0.0037	0.0056	0.0036
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.006	0.0368	0.0427
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.006	0.0368	0.0368
Brugia malayi	steroid hormone receptor	0.006	0.0368	0.0368
Mycobacterium tuberculosis	Probable oxidoreductase	0.0093	0.0813	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.006	0.0368	0.0368
Brugia malayi	nuclear receptor NHR-88	0.006	0.0368	0.0368
Loa Loa (eye worm)	steroid hormone receptor	0.006	0.0368	0.0383
Mycobacterium tuberculosis	Probable dehydrogenase	0.0084	0.0687	0.8342
Brugia malayi	photoreceptor-specific nuclear receptor	0.006	0.0368	0.0368
Loa Loa (eye worm)	hypothetical protein	0.006	0.0368	0.0383
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.006	0.0368	0.0427
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.035	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.006	0.0368	0.0383
Echinococcus granulosus	microtubule associated protein 2	0.0668	0.8626	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.006	0.0368	0.0383
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.035	0.0406
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.006	0.0368	0.0368
Entamoeba histolytica	hypothetical protein	0.0035	0.0025	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0741	0.9615	0.9615
Entamoeba histolytica	hypothetical protein	0.0035	0.0025	0.5
Loa Loa (eye worm)	hypothetical protein	0.006	0.0368	0.0383
Loa Loa (eye worm)	hypothetical protein	0.0738	0.9569	0.9952
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0037	0.0056	0.0036
Plasmodium vivax	glutathione reductase, putative	0.0037	0.0049	0.5
Loa Loa (eye worm)	hypothetical protein	0.006	0.0368	0.0383
Brugia malayi	Steroid receptor seven-up type 2	0.006	0.0368	0.0368
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0207	0.0216
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.006	0.0368	0.0383
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.006	0.0368	0.0399
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.006	0.0368	0.0399
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0093	0.0813	1
Echinococcus granulosus	ecdysone induced protein 78C	0.006	0.0368	0.0399
Onchocerca volvulus	Bile acid receptor homolog	0.006	0.0368	0.5
Entamoeba histolytica	hypothetical protein	0.0035	0.0025	0.5
Schistosoma mansoni	nuclear hormone receptor	0.006	0.0368	0.0427
Plasmodium vivax	thioredoxin reductase, putative	0.0037	0.0049	0.5
Plasmodium falciparum	thioredoxin reductase	0.0037	0.0049	0.5
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.035	1
Loa Loa (eye worm)	glutathione reductase	0.0037	0.0049	0.0051
Schistosoma mansoni	steroid hormone receptor ad4bp	0.006	0.0368	0.0427
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.006	0.0368	0.0427
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.006	0.0368	0.0399
Schistosoma mansoni	coup transcription factor	0.006	0.0368	0.0427
Echinococcus multilocularis	ecdysone induced protein 78C	0.006	0.0368	0.0399
Echinococcus multilocularis	microtubule associated protein 2	0.0668	0.8626	1
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0375	0.4637	0.5363
Brugia malayi	Nuclear hormone receptor-like 1	0.0741	0.9615	0.9615
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.006	0.0368	0.0399
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.006	0.0368	0.0368
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.006	0.0368	0.0368
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.035	0.0378
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.006	0.0368	0.0368
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.006	0.0368	0.0383
Schistosoma mansoni	microtubule-associated protein tau	0.0668	0.8626	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.035	0.0378
Brugia malayi	ecdysteroid receptor	0.006	0.0368	0.0368
Echinococcus multilocularis	FTZ F1 alpha	0.006	0.0368	0.0399
Brugia malayi	nuclear hormone receptor	0.006	0.0368	0.0368
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0435	0.5454	0.6312
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.006	0.0368	0.0399
Loa Loa (eye worm)	hypothetical protein	0.006	0.0368	0.0383
Brugia malayi	glutathione reductase	0.0037	0.0049	0.0049
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.006	0.0368	0.0427
Mycobacterium tuberculosis	Probable reductase	0.0084	0.0687	0.8342
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.006	0.0368	0.0368
Brugia malayi	hypothetical protein	0.0035	0.0025	0.0025
Echinococcus granulosus	FTZ F1 alpha	0.006	0.0368	0.0399
Brugia malayi	Thioredoxin reductase	0.0037	0.0049	0.0049
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.006	0.0368	0.0427

Activities

Activity type	Activity value	Assay description	Source	Reference
Relative potency (functional)	= 7	In vitro antibacterial activity against Escheriachia coli relative to thienamycin	ChEMBL.	No reference
Relative potency (functional)	= 0.2	In vitro antibacterial activity against Pseudomonas relative to thienamycin	ChEMBL.	No reference
Relative potency (functional)	= 1.1	In vitro antibacterial activity against Staphylococcus aureus relative to thienamycin	ChEMBL.	No reference
Relative potency (functional)	= 2.3	In vitro antibacterial activity against Klebsiella relative to thienamycin	ChEMBL.	No reference
Relative potency (functional)	= 7	In vitro antibacterial activity against Escheriachia coli relative to thienamycin	ChEMBL.	No reference
Relative potency (functional)	= 11.3	In vitro antibacterial activity against Enterobacter relative to thienamycin	ChEMBL.	No reference
Relative potency (functional)	= 16	In vitro antibacterial activity against Proteus relative to thienamycin	ChEMBL.	No reference
Relative potency (functional)	= 24.3	In vitro antibacterial activity against Enterococcus relative to thienamycin	ChEMBL.	No reference
Relative potency (functional)	= 29.9	In vitro antibacterial activity against Serratia relative to thienamycin	ChEMBL.	No reference
Susceptibility (binding)	= 0.14	Susceptibility of compound towards porcine Dehydropeptidase-1 relative to imipenem as 0.85 was calculated	ChEMBL.	No reference
Susceptibility (binding)	= 0.14	Susceptibility of compound towards porcine Dehydropeptidase-1 relative to imipenem as 0.85 was calculated	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: CHEMBL71809

Bibliographic References

No literature references available for this target.

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Detailed information for compound 115275