TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 488.879 | Formula: C25H17ClN4O5
H donors: 1 H acceptors: 5 LogP: 6.2 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)C1CC(=NN1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])c1ccc2c(c1O)cccc2
InChi: 1S/C25H17ClN4O5/c26-17-8-5-16(6-9-17)23-14-21(20-11-7-15-3-1-2-4-19(15)25(20)31)27-28(23)22-12-10-18(29(32)33)13-24(22)30(34)35/h1-13,23,31H,14H2
InChiKey: ULAMKFRJZLAJEZ-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
Echinococcus multilocularis	maternal embryonic leucine zipper kinase	0.0091	0.1	0.0927
Trichomonas vaginalis	conserved hypothetical protein	0.0022	0.0172	0.1104
Entamoeba histolytica	T-complex protein 1 beta subunit, putative	0.0026	0.0225	1
Trichomonas vaginalis	CMGC family protein kinase	0.0053	0.055	0.3576
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0172	0.0148
Echinococcus granulosus	lamin dm0	0.0029	0.0261	0.1959
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0014	0.0081	0.0508
Echinococcus multilocularis	adenosine kinase	0.0022	0.0172	0.0092
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0081	0.0508
Trichomonas vaginalis	CMGC family protein kinase	0.0053	0.055	0.3576
Entamoeba histolytica	tagatose-6-phosphate kinase, putative	0.0022	0.0172	0.7635
Schistosoma mansoni	hypothetical protein	0.0045	0.0447	0.2914
Brugia malayi	T-complex protein 1, beta subunit	0.0026	0.0225	0.0192
Echinococcus granulosus	intermediate filament protein	0.0029	0.0261	0.1959
Echinococcus granulosus	mitogen activated protein kinase 3	0.0053	0.055	0.5112
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0081	0.0508
Echinococcus granulosus	adenosine kinase	0.0022	0.0172	0.0993
Echinococcus multilocularis	pseudouridine metabolizing bifunctional protein	0.0022	0.0172	0.0092
Brugia malayi	F/Y-rich N-terminus family protein	0.0019	0.0139	0.0061
Echinococcus granulosus	maternal embryonic leucine zipper kinase	0.0091	0.1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0081	0.0508
Entamoeba histolytica	Hypothetical protein T24C12.3, putative	0.0022	0.0172	0.7635
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0029	0.0261	0.0283
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0081	0.0508
Echinococcus multilocularis	hypothetical protein	0.0045	0.0447	0.037
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0081	0.0508
Echinococcus multilocularis	ribokinase	0.0022	0.0172	0.0092
Echinococcus granulosus	lamin	0.0029	0.0261	0.1959
Schistosoma mansoni	chaperonin containing t-complex protein 1 beta subunit tcpb	0.0026	0.0225	0.1466
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.1	0.651
Trypanosoma brucei	T-complex protein 1, beta subunit, putative	0.0026	0.0225	0.1405
Schistosoma mansoni	serine/threonine protein kinase	0.0045	0.0457	0.2978
Mycobacterium ulcerans	carbohydrate kinase CbhK	0.0022	0.0172	0.5
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0053	0.055	1
Trichomonas vaginalis	CMGC family protein kinase	0.0053	0.055	0.3576
Brugia malayi	T-complex protein 1, beta subunit	0.0026	0.0225	0.0192
Echinococcus granulosus	cpg binding protein	0.0065	0.0696	0.6697
Mycobacterium tuberculosis	6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase)	0.0022	0.0172	0.5
Toxoplasma gondii	t-complex protein beta subunit	0.0026	0.0225	0.0464
Schistosoma mansoni	cpg binding protein	0.0065	0.0696	0.4537
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0016	0.0099	0.0038
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.0503	0.0614
Trichomonas vaginalis	ribokinase, putative	0.0022	0.0172	0.1104
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0172	0.0148
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0053	0.055	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0081	0.0508
Echinococcus granulosus	calcium activated potassium channel	0.0045	0.0457	0.4095
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0261	0.0283
Loa Loa (eye worm)	intermediate filament protein	0.0029	0.0261	0.0283
Trichomonas vaginalis	ribokinase, putative	0.0022	0.0172	0.1104
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0015	0.0097	0.063
Mycobacterium tuberculosis	Adenosine kinase	0.0022	0.0172	0.5
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0015	0.0097	0.0176
Schistosoma mansoni	lamin	0.0029	0.0261	0.1698
Trichomonas vaginalis	chaperonin, putative	0.0026	0.0225	0.1451
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0019	0.0123
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0053	0.055	1
Mycobacterium leprae	Probable adenosine kinase adk	0.0022	0.0172	0.5
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0254	0.0273
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0014	0.0081	0.0508
Plasmodium vivax	T-complex protein 1 subunit beta, putative	0.0026	0.0225	0.5
Brugia malayi	Intermediate filament tail domain containing protein	0.0029	0.0261	0.0246
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0053	0.055	0.3306
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0081	0.0508
Onchocerca volvulus		0.0029	0.0261	0.0137
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0081	0.0508
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0053	0.055	0.0722
Mycobacterium tuberculosis	Ribokinase RbsK	0.0022	0.0172	0.5
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0015	0.0097	0.0016
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0503	0.3278
Onchocerca volvulus		0.0029	0.0261	0.0137
Brugia malayi	Kinase associated domain 1 family protein	0.0045	0.0447	0.053
Trichomonas vaginalis	chaperonin-60kD, ch60, putative	0.0026	0.0225	0.1451
Schistosoma mansoni	cpg binding protein	0.0065	0.0696	0.4537
Trichomonas vaginalis	CAMK family protein kinase	0.0135	0.1535	1
Echinococcus granulosus	chaperonin containing TCP1 subunit 2 beta	0.0026	0.0225	0.1571
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0081	0.0508
Echinococcus granulosus	serine:threonine protein kinase MARK2	0.0045	0.0457	0.4095
Schistosoma mansoni	ribokinase	0.0022	0.0172	0.1119
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0447	0.0565
Schistosoma mansoni	serine/threonine protein kinase	0.0045	0.0457	0.2978
Echinococcus multilocularis	serine:threonine protein kinase MARK2	0.0045	0.0457	0.038
Echinococcus multilocularis	serine:threonine protein kinase MARK2	0.0045	0.0457	0.038
Brugia malayi	Ribokinase	0.0022	0.0172	0.0111
Loa Loa (eye worm)	histone methyltransferase	0.0019	0.0142	0.0103
Brugia malayi	Protein kinase domain containing protein	0.0135	0.1535	0.2183
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0081	0.0508
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0015	0.0097	0.0016
Echinococcus granulosus	serine:threonine protein kinase MARK2	0.0045	0.0457	0.4095
Brugia malayi	hypothetical protein	0.0564	0.6674	1
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0081	0.0508
Schistosoma mansoni	serine/threonine protein kinase	0.0045	0.0457	0.2978
Brugia malayi	MAP kinase sur-1	0.0053	0.055	0.0687
Trichomonas vaginalis	CMGC family protein kinase	0.0053	0.055	0.3576
Echinococcus granulosus	mitogen activated protein kinase	0.0053	0.055	0.5112
Brugia malayi	CXXC zinc finger family protein	0.0062	0.0654	0.0844
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0081	0.0508
Schistosoma mansoni	serine/threonine protein kinase	0.0045	0.0457	0.2978
Giardia lamblia	Kinase, CMGC MAPK	0.0053	0.055	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0503	0.4596
Echinococcus multilocularis	lamin dm0	0.0029	0.0261	0.0182
Trichomonas vaginalis	helicase, putative	0.0014	0.0081	0.0508
Schistosoma mansoni	cpg binding protein	0.0062	0.0654	0.4261
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.0503	0.065
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.0503	0.4596
Echinococcus multilocularis	chaperonin containing TCP1, subunit 2 (beta)	0.0026	0.0225	0.0146
Echinococcus multilocularis	lamin	0.0029	0.0261	0.0182
Echinococcus granulosus	ribokinase	0.0022	0.0172	0.0993
Brugia malayi	Adenosine kinase-like	0.0022	0.0172	0.0111
Trypanosoma brucei	protein kinase, putative	0.0053	0.055	1
Schistosoma mansoni	intermediate filament proteins	0.0029	0.0261	0.1698
Mycobacterium ulcerans	fructokinase, PfkB	0.0022	0.0172	0.5
Entamoeba histolytica	ribokinase, putative	0.0022	0.0172	0.7635
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0053	0.055	1
Echinococcus multilocularis	musashi	0.0029	0.0261	0.0182
Brugia malayi	intermediate filament protein	0.0029	0.0261	0.0246
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0081	0.0508
Entamoeba histolytica	fructokinase, putative	0.0022	0.0172	0.7635
Schistosoma mansoni	adenosine kinase	0.0022	0.0172	0.1119
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0019	0.0142	0.0668
Entamoeba histolytica	kinase, PfkB family	0.0022	0.0172	0.7635
Schistosoma mansoni	chaperonin containing t-complex protein 1 beta subunit tcpb	0.0026	0.0225	0.1466
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0117	0.1317	1
Echinococcus multilocularis	cpg binding protein	0.0065	0.0696	0.0621
Onchocerca volvulus		0.0564	0.6674	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0131	0.1485	0.9678
Schistosoma mansoni	serine/threonine kinase	0.0135	0.1535	1
Schistosoma mansoni	hypothetical protein	0.0045	0.0447	0.2914
Trichomonas vaginalis	ribokinase, putative	0.0022	0.0172	0.1104
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0081	0.0508
Echinococcus multilocularis	calcium activated potassium channel	0.0045	0.0457	0.038
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0081	0.001
Trypanosoma cruzi	T-complex protein 1, beta subunit, putative	0.0026	0.0225	0.1405
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0053	0.055	1
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0053	0.055	0.0474
Giardia lamblia	TCP-1 chaperonin subunit beta	0.0026	0.0225	0.1405
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0053	0.055	1
Loa Loa (eye worm)	hypothetical protein	0.0564	0.6674	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0503	0.0426
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0053	0.055	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.0503	0.0426
Loa Loa (eye worm)	CAMK/CAMKL/MELK protein kinase	0.0135	0.1535	0.2213
Plasmodium falciparum	T-complex protein 1 subunit beta	0.0026	0.0225	1
Schistosoma mansoni	serine/threonine protein kinase	0.0045	0.0457	0.2978
Schistosoma mansoni	chaperonin containing t-complex protein 1 beta subunit tcpb	0.0026	0.0225	0.1466
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0015	0.0097	0.0176
Schistosoma mansoni	serine/threonine protein kinase	0.0053	0.055	0.3587
Trichomonas vaginalis	CAMK family protein kinase	0.0091	0.1	0.651
Onchocerca volvulus		0.0062	0.0654	0.0742
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0062	0.0654	0.0879
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0081	0.0508
Leishmania major	T-complex protein 1, beta subunit, putative	0.0026	0.0225	0.1405
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0019	0.0142	0.0062
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0503	0.3278
Schistosoma mansoni	lamin	0.0029	0.0261	0.1698
Schistosoma mansoni	adenosine kinase	0.0022	0.0172	0.1119
Echinococcus granulosus	pseudouridine metabolizing bifunctional protein	0.0022	0.0172	0.0993
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.0503	0.3278
Echinococcus multilocularis	mitogen activated protein kinase	0.0053	0.055	0.0474
Loa Loa (eye worm)	T-complex protein 1	0.0026	0.0225	0.0229

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.777	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.667	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.653	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.491	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.482	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.479	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.43	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.312	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	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: CHEMBL1967086

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 1608765