TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 366.371 | Formula: C19H18N4O4
H donors: 2 H acceptors: 3 LogP: 3.32 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Cc1cc(C)cc(c1Oc1cc(Nc2ccc(cc2)[N+](=O)[O-])n[nH]c1=O)C
InChi: 1S/C19H18N4O4/c1-11-8-12(2)18(13(3)9-11)27-16-10-17(21-22-19(16)24)20-14-4-6-15(7-5-14)23(25)26/h4-10H,1-3H3,(H,20,21)(H,22,24)
InChiKey: FWEBNZWXJQDESZ-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
Onchocerca volvulus		0.0122	0.0791	0.0164
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0791	0.1286
Toxoplasma gondii	type I fatty acid synthase, putative	0.0184	0.2214	1
Echinococcus granulosus	protein jagged 1	0.0122	0.0791	0.0269
Echinococcus multilocularis	neurogenic locus protein delta	0.0122	0.0791	0.0269
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0116	0.0646	0.5
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.0259	0.3933	1
Brugia malayi	EGF-like domain containing protein	0.0122	0.0791	0.0315
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0173	0.1967	0.4065
Mycobacterium ulcerans	thioesterase	0.0144	0.1304	0.2064
Brugia malayi	Calcium binding EGF domain containing protein	0.0122	0.0791	0.0315
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0637	0.0941
Brugia malayi	EGF-like domain containing protein	0.0122	0.0791	0.0315
Onchocerca volvulus	Putative cubilin	0.0122	0.0791	0.0164
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0173	0.1967	0.4659
Schistosoma mansoni	hypothetical protein	0.0122	0.0791	0.0269
Schistosoma mansoni	septate junction protein	0.0122	0.0791	0.0269
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0365	0.6367	1
Loa Loa (eye worm)	fatty acid synthase	0.0171	0.1914	0.3808
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0184	0.2214	0.533
Echinococcus granulosus	enteropeptidase	0.0365	0.6367	1
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.0173	0.1967	0.4065
Echinococcus multilocularis	tissue type plasminogen activator	0.0116	0.0646	0.0015
Toxoplasma gondii	type I fatty acid synthase, putative	0.0123	0.0821	0.3708
Onchocerca volvulus	Fatty acid synthase homolog	0.0312	0.5158	0.4829
Echinococcus granulosus	Tolloid protein 1	0.0175	0.2016	0.2407
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0168	0.1845	0.4328
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0139	0.119	0.172
Mycobacterium ulcerans	polyketide synthase Pks13	0.0259	0.3933	1
Brugia malayi	Calcium binding EGF domain containing protein	0.0122	0.0791	0.0315
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0791	0.1286
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0184	0.2214	0.533
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0791	0.1286
Schistosoma mansoni	notch	0.0122	0.0791	0.0269
Onchocerca volvulus		0.0122	0.0791	0.0164
Schistosoma mansoni	notch	0.0122	0.0791	0.0269
Brugia malayi	Calcium binding EGF domain containing protein	0.0175	0.2016	0.2821
Giardia lamblia	High cysteine protein	0.0122	0.0791	0.5
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0173	0.1967	0.4065
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0175	0.2016	0.9109
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0184	0.2214	0.533
Echinococcus granulosus	notch	0.0122	0.0791	0.0269
Brugia malayi	Cadherin domain containing protein	0.0122	0.0791	0.0315
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0637	0.0941
Toxoplasma gondii	kringle domain-containing protein	0.0116	0.0646	0.2918
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.0173	0.1967	0.2719
Echinococcus multilocularis	notch	0.0122	0.0791	0.0269
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0328	0.5527	1
Schistosoma mansoni	hypothetical protein	0.0122	0.0791	0.0269
Schistosoma mansoni	laminin gamma-3 chain	0.0122	0.0791	0.0269
Echinococcus granulosus	neural cadherin	0.0122	0.0791	0.0269
Schistosoma mansoni	egf-like domain protein	0.0175	0.2016	0.2407
Onchocerca volvulus		0.0301	0.4911	0.4565
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0175	0.2016	0.2821
Echinococcus granulosus	Mastin	0.0365	0.6367	1
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0791	0.1286
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.0122	0.0791	0.0164
Onchocerca volvulus	Arrow homolog	0.0175	0.2016	0.1473
Mycobacterium ulcerans	thioesterase TesA	0.0144	0.1304	0.2064
Echinococcus multilocularis	neurogenic locus notch protein	0.0122	0.0791	0.0269
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0791	0.1286
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0791	0.1286
Brugia malayi	Fibulin-1 precursor	0.0175	0.2016	0.2821
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.0144	0.1304	0.2064
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.0173	0.1967	0.4065
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0173	0.1967	0.4659
Echinococcus granulosus	tissue type plasminogen activator	0.0116	0.0646	0.0015
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0791	0.1286
Echinococcus multilocularis	protein jagged 1	0.0122	0.0791	0.0269
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0791	0.1286
Echinococcus multilocularis	neural cadherin	0.0122	0.0791	0.0269
Loa Loa (eye worm)	hypothetical protein	0.0175	0.2016	0.4039
Schistosoma mansoni	slit	0.0122	0.0791	0.0269
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0175	0.2016	0.2407
Brugia malayi	EGF-like domain containing protein	0.0122	0.0791	0.0315
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0791	0.1286
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0162	0.1706	0.3341
Loa Loa (eye worm)	notch protein	0.0122	0.0791	0.1286
Brugia malayi	Protein kinase domain containing protein	0.0116	0.0646	0.0018
Echinococcus granulosus	slit 2 protein	0.0122	0.0791	0.0269
Echinococcus multilocularis	neurogenic locus notch protein	0.0122	0.0791	0.0269
Brugia malayi	EGF-like domain containing protein	0.0122	0.0791	0.0315
Brugia malayi	notch-like transmembrane receptor	0.0122	0.0791	0.0315
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0791	0.1286
Echinococcus multilocularis	protein jagged 2	0.0122	0.0791	0.0269
Schistosoma mansoni	hypothetical protein	0.0122	0.0791	0.0269
Schistosoma mansoni	hypothetical protein	0.0116	0.0646	0.0015
Echinococcus multilocularis	slit 2 protein	0.0122	0.0791	0.0269
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0175	0.2016	0.4039
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0791	0.1286
Echinococcus granulosus	protein jagged 1	0.0122	0.0791	0.0269
Loa Loa (eye worm)	trypsin family protein	0.0115	0.0637	0.0941
Mycobacterium ulcerans	hypothetical protein	0.0115	0.0637	0.0052
Echinococcus granulosus	protein jagged 2	0.0122	0.0791	0.0269
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0122	0.0791	0.0269
Onchocerca volvulus		0.0122	0.0791	0.0164
Echinococcus multilocularis	neurogenic locus protein delta	0.0122	0.0791	0.0269
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0791	0.1286
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0124	0.0847	0.1618
Echinococcus multilocularis	Mastin	0.0365	0.6367	1
Brugia malayi	Calcium binding EGF domain containing protein	0.0122	0.0791	0.0315
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0637	0.0941
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0173	0.1967	0.4659
Mycobacterium ulcerans	polyketide synthase	0.0173	0.1967	0.4065
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.0259	0.3933	1
Echinococcus granulosus	fibropellin Ia	0.0122	0.0791	0.0269
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0637	0.0941
Echinococcus granulosus	neurogenic locus notch protein 4	0.0122	0.0791	0.0269
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0791	0.1286
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0791	0.1286
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0175	0.2016	0.9109
Loa Loa (eye worm)	hypothetical protein	0.0291	0.467	1
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0184	0.2214	0.481
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0791	0.1286
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0184	0.2214	0.481
Mycobacterium tuberculosis	Probable thioesterase TesA	0.0144	0.1304	0.2859
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0791	0.1286
Leishmania major	hypothetical protein, conserved	0.0116	0.0646	0.5
Echinococcus granulosus	delta-like protein 1	0.0122	0.0791	0.0269
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0142	0.1242	0.2692
Brugia malayi	Kringle domain containing protein	0.0116	0.0646	0.0018
Echinococcus multilocularis	enteropeptidase	0.0365	0.6367	1
Schistosoma mansoni	hypothetical protein	0.0122	0.0791	0.0269
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0791	0.1286
Echinococcus multilocularis	protein jagged 1	0.0122	0.0791	0.0269
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0173	0.1967	0.4065
Echinococcus granulosus	neurogenic locus notch protein	0.0122	0.0791	0.0269
Loa Loa (eye worm)	hypothetical protein	0.0116	0.0646	0.0961
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0184	0.2214	0.481
Echinococcus granulosus	neurogenic locus notch protein	0.0122	0.0791	0.0269
Loa Loa (eye worm)	TK/ROR protein kinase	0.0116	0.0646	0.0961
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0637	0.0941
Echinococcus multilocularis	fibrillin 1	0.0175	0.2016	0.2407
Echinococcus multilocularis	Tolloid protein 1	0.0175	0.2016	0.2407
Schistosoma mansoni	hypothetical protein	0.0122	0.0791	0.0269
Schistosoma mansoni	notch	0.0122	0.0791	0.0269
Brugia malayi	EGF-like domain containing protein	0.0122	0.0791	0.0315
Schistosoma mansoni	notch	0.0122	0.0791	0.0269
Schistosoma mansoni	hypothetical protein	0.0122	0.0791	0.0269
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0168	0.1845	0.4328
Onchocerca volvulus		0.0162	0.1706	0.1141
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0791	0.1286
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0791	0.1286
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0791	0.1286
Loa Loa (eye worm)	hypothetical protein	0.0175	0.2016	0.4039
Echinococcus multilocularis	glycoprotein Antigen 5	0.0365	0.6367	1
Mycobacterium ulcerans	polyketide synthase	0.0184	0.2214	0.481
Loa Loa (eye worm)	hypothetical protein	0.0175	0.2016	0.4039
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0791	0.1286
Schistosoma mansoni	notch	0.0122	0.0791	0.0269
Mycobacterium leprae	Polyketide synthase Pks13	0.0259	0.3933	1
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0175	0.2016	0.4039
Onchocerca volvulus		0.0122	0.0791	0.0164
Brugia malayi	AMP-binding enzyme family protein	0.0162	0.1706	0.2185
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0162	0.1706	0.395
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0139	0.119	0.172
Brugia malayi	Delta serrate ligand family protein	0.0122	0.0791	0.0315
Brugia malayi	EGF-like domain containing protein	0.0122	0.0791	0.0315
Brugia malayi	GCC2 and GCC3 family protein	0.0122	0.0791	0.0315
Echinococcus granulosus	neurogenic locus protein delta	0.0122	0.0791	0.0269
Brugia malayi	Muscle positioning protein 4	0.0122	0.0791	0.0315
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0122	0.0791	0.0315
Onchocerca volvulus	Neurogenic locus notch homolog	0.0122	0.0791	0.0164
Loa Loa (eye worm)	hypothetical protein	0.0175	0.2016	0.4039
Onchocerca volvulus		0.0116	0.0646	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0791	0.1286
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0122	0.0791	0.0269
Trypanosoma cruzi	hypothetical protein, conserved	0.0116	0.0646	0.5
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0637	0.0941
Echinococcus multilocularis	laminin	0.0175	0.2016	0.2407
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0139	0.119	0.172
Loa Loa (eye worm)	Notch2	0.0122	0.0791	0.1286
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0184	0.2214	0.481
Echinococcus granulosus	laminin	0.0175	0.2016	0.2407
Echinococcus granulosus	glycoprotein Antigen 5	0.0365	0.6367	1
Schistosoma mansoni	hypothetical protein	0.0122	0.0791	0.0269
Schistosoma mansoni	cell polarity protein	0.0122	0.0791	0.0269
Brugia malayi	EGF-like domain containing protein	0.0122	0.0791	0.0315
Echinococcus multilocularis	fibropellin Ia	0.0122	0.0791	0.0269
Onchocerca volvulus	Slit protein homolog	0.0122	0.0791	0.0164
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0173	0.1967	0.4065
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0637	0.0941
Toxoplasma gondii	EGF family domain-containing protein	0.0122	0.0791	0.3573
Schistosoma mansoni	notch	0.0122	0.0791	0.0269
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.0112	0.057	0.2574
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0184	0.2214	0.481
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0122	0.0791	0.0269
Onchocerca volvulus		0.0122	0.0791	0.0164
Echinococcus granulosus	protein jagged 2	0.0122	0.0791	0.0269
Brugia malayi	Cadherin domain containing protein	0.0122	0.0791	0.0315
Loa Loa (eye worm)	hypothetical protein	0.0175	0.2016	0.4039
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0175	0.2016	0.4039
Plasmodium falciparum	cysteine repeat modular protein 1	0.0116	0.0646	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (ADMET)	= 37.1 uM	Cytotoxicity against mock-infected human MT4 cells assessed as cell viability after 5 days by MTT assay	ChEMBL.	23415090

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: CHEMBL2349249

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 1759636