TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 371.774 | Formula: C18H14ClN3O4
H donors: 2 H acceptors: 4 LogP: 3.62 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)CCNC(=O)C(=O)c1c[nH]c2c1cc(cc2)[N+](=O)[O-]
InChi: 1S/C18H14ClN3O4/c19-12-3-1-11(2-4-12)7-8-20-18(24)17(23)15-10-21-16-6-5-13(22(25)26)9-14(15)16/h1-6,9-10,21H,7-8H2,(H,20,24)
InChiKey: LVACPKKQCHZUNZ-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
Brugia malayi	Fli-1 protein	0.0109	0.5489	0.6987
Schistosoma mansoni	hypothetical protein	0.0017	0.0299	0.0188
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0025	0.074	0.0769
Schistosoma mansoni	gabp alpha	0.0036	0.137	0.1562
Schistosoma mansoni	hypothetical protein	0.0023	0.0658	0.0649
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.0121	0.6165	0.7872
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0023	0.0658	0.0649
Echinococcus granulosus	snurportin 1	0.0153	0.7947	1
Entamoeba histolytica	hypothetical protein	0.0023	0.0658	0.0658
Schistosoma mansoni	hypothetical protein	0.0153	0.7947	1
Brugia malayi	glutathione reductase	0.0023	0.0668	0.0675
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0023	0.0668	0.0661
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0598	0.0571
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0092	0.4551	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0039	0.156	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0016	0.0226	0.1559
Echinococcus granulosus	dna polymerase eta	0.0022	0.0598	0.0571
Plasmodium falciparum	thioredoxin reductase	0.0023	0.0668	1
Leishmania major	DNA polymerase eta, putative	0.0016	0.0226	0.1447
Onchocerca volvulus		0.0121	0.6165	0.5913
Loa Loa (eye worm)	hypothetical protein	0.0079	0.3812	0.4695
Echinococcus granulosus	GA binding protein alpha chain	0.0036	0.137	0.1562
Loa Loa (eye worm)	hypothetical protein	0.0031	0.1077	0.1186
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0039	0.156	0.2298
Echinococcus granulosus	thioredoxin glutathione reductase	0.0023	0.0668	0.0661
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.1448	1
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0016	0.0226	0.0522
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0121	0.6165	0.6165
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0059	0.2697	0.5225
Brugia malayi	ImpB/MucB/SamB family protein	0.0022	0.0598	0.0583
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0121	0.6165	1
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0037	0.1448	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0059	0.2697	0.1535
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0189	1	1
Schistosoma mansoni	hypothetical protein	0.0084	0.4081	0.504
Echinococcus multilocularis	dna polymerase eta	0.0022	0.0598	0.0571
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0189	1	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0039	0.156	0.1806
Loa Loa (eye worm)	hypothetical protein	0.0025	0.074	0.0753
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0121	0.6165	0.6165
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0121	0.6165	0.6165
Brugia malayi	hypothetical protein	0.0079	0.3812	0.4792
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0121	0.6165	0.7713
Loa Loa (eye worm)	glutathione reductase	0.0023	0.0668	0.0661
Leishmania major	hypothetical protein, conserved	0.0037	0.1448	0.9285
Mycobacterium tuberculosis	Probable reductase	0.0053	0.236	0.4359
Echinococcus multilocularis	geminin	0.0084	0.4081	0.504
Trypanosoma brucei	trypanothione reductase	0.0023	0.0668	0.3977
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0189	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0299	0.0188
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0037	0.1448	0.1448
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0153	0.7947	1
Echinococcus granulosus	geminin	0.0084	0.4081	0.504
Schistosoma mansoni	transcription factor LCR-F1	0.0023	0.0658	0.0649
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0039	0.156	0.1806
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0039	0.156	0.1806
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.1448	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0189	1	1
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0121	0.6165	0.6165
Brugia malayi	Thioredoxin reductase	0.0023	0.0668	0.0675
Plasmodium vivax	thioredoxin reductase, putative	0.0023	0.0668	1
Brugia malayi	hypothetical protein	0.015	0.779	1
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0053	0.236	0.4359
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0053	0.236	0.4359
Entamoeba histolytica	hypothetical protein	0.0023	0.0658	0.0658
Schistosoma mansoni	DNA polymerase eta	0.0022	0.0598	0.0571
Plasmodium falciparum	glutathione reductase	0.0023	0.0668	1
Loa Loa (eye worm)	fli-1 protein	0.0109	0.5489	0.6847
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0059	0.2697	0.5225
Mycobacterium tuberculosis	Probable dehydrogenase	0.0053	0.236	0.4359
Brugia malayi	Ets-domain containing protein	0.0036	0.137	0.1594
Schistosoma mansoni	hypothetical protein	0.0084	0.4081	0.504
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0121	0.6165	0.6165
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0036	0.137	0.1562
Leishmania major	trypanothione reductase	0.0023	0.0668	0.4281
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0025	0.074	0.0753
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0053	0.236	0.4359
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0121	0.6165	0.6165
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0189	1	1
Entamoeba histolytica	hypothetical protein	0.0023	0.0658	0.0658
Brugia malayi	hypothetical protein	0.0023	0.0658	0.0662
Trypanosoma brucei	DNA polymerase eta, putative	0.0022	0.0598	0.3436
Onchocerca volvulus		0.015	0.779	1
Loa Loa (eye worm)	thioredoxin reductase	0.0023	0.0668	0.0661
Entamoeba histolytica	hypothetical protein	0.0023	0.0658	0.0658
Giardia lamblia	Fructose-bisphosphate aldolase	0.0189	1	1
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0092	0.4551	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0059	0.2697	0.5225
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0084	0.4063	0.8744
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0037	0.1448	0.1448
Toxoplasma gondii	thioredoxin reductase	0.0023	0.0668	0.3662
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0023	0.0658	0.0649
Schistosoma mansoni	ets-related	0.0109	0.5489	0.6847
Schistosoma mansoni	aldehyde dehydrogenase	0.0039	0.156	0.1806
Echinococcus multilocularis	GA binding protein alpha chain	0.0036	0.137	0.1562
Leishmania major	DNA polymerase eta, putative	0.0022	0.0598	0.3831
Loa Loa (eye worm)	hypothetical protein	0.0079	0.3812	0.4695
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0025	0.074	0.0769
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0092	0.4551	0.6495
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0121	0.6165	0.6165
Trypanosoma cruzi	trypanothione reductase, putative	0.0023	0.0668	0.4611
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0189	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0189	1	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0039	0.156	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0189	1	1
Brugia malayi	RNA, U transporter 1	0.0041	0.1638	0.1945
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0189	1	1
Brugia malayi	Ets-domain containing protein	0.0036	0.137	0.1594
Echinococcus multilocularis	snurportin 1	0.0153	0.7947	1
Treponema pallidum	fructose-bisphosphate aldolase	0.0189	1	0.5
Plasmodium vivax	glutathione reductase, putative	0.0023	0.0668	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0017	0.0299	0.0192
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0053	0.236	0.4359
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0121	0.6165	0.6165
Trypanosoma cruzi	DNA polymerase eta, putative	0.0022	0.0598	0.4126
Loa Loa (eye worm)	hypothetical protein	0.015	0.779	0.9799

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 0 %	In vitro inhibition of specific binding of [3H]-flunitrazepam to benzodiazepine receptor in bovine cerebral cortex membrane at a concentration of 10 uM.	ChEMBL.	1319492
Inhibition (binding)	= 0 %	In vitro inhibition of specific binding of [3H]-flunitrazepam to benzodiazepine receptor in bovine cerebral cortex membrane at a concentration of 10 uM.	ChEMBL.	1319492

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 115767