TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 414.819 | Formula: C20H17ClN3O5-
H donors: 1 H acceptors: 4 LogP: 2.4 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: NCCCn1c2c3ccc(cc3C(=O)c2c2c(c1=O)cc(cc2)[N+](=O)[O-])OC.[Cl-]
InChi: 1S/C20H17N3O5.ClH/c1-28-12-4-6-14-15(10-12)19(24)17-13-5-3-11(23(26)27)9-16(13)20(25)22(18(14)17)8-2-7-21;/h3-6,9-10H,2,7-8,21H2,1H3;1H/p-1
InChiKey: GRBOMQHBPDTXLA-UHFFFAOYSA-M

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
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.0599	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.006	0.055	0.0511
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0287	0.0934
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0071	0.1186
Schistosoma mansoni	DNA polymerase eta	0.0019	0.0071	0.0342
Echinococcus multilocularis	survival motor neuron protein 1	0.0239	0.2674	0.2644
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0026	0.0151	0.011
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0071	0.1186
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.006	0.055	0.9171
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0019	0.0071	0.0596
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.006	0.055	0.1458
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.006	0.055	0.1458
Schistosoma mansoni	hypothetical protein	0.0026	0.0151	0.1237
Leishmania major	cathepsin L-like protease	0.0064	0.0599	0.16
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0.0071	0.5
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.006	0.055	0.5736
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.055	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.006	0.055	0.1517
Trypanosoma cruzi	cruzipain precursor, putative	0.0064	0.0599	0.1665
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0071	0.1186
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0071	0.5
Loa Loa (eye worm)	hypothetical protein	0.0239	0.2674	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0071	0.1186
Giardia lamblia	GTOR	0.006	0.055	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0105	0.0244
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0034	0.0241	0.3937
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0071	0.009
Entamoeba histolytica	hypothetical protein	0.0034	0.0241	0.3937
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.006	0.055	1
Trypanosoma brucei	unspecified product	0.0019	0.0071	0.1186
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0071	0.1186
Trypanosoma cruzi	cysteine peptidase, putative	0.0064	0.0599	0.1665
Brugia malayi	hypothetical protein	0.0239	0.2674	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.006	0.055	0.9171
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0034	0.0241	0.2258
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.055	1
Trypanosoma cruzi	hypothetical protein, conserved	0.03	0.3395	1
Brugia malayi	FAT domain containing protein	0.0026	0.0151	0.0417
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.055	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0071	0.1186
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.055	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.055	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0241	0.0761
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.0071	0.0342
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0071	0.003
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0038	0.0287	0.4784
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.055	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.006	0.055	0.1933
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0049	0.042	0.1439
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.006	0.055	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0017	0.0041	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.055	1
Echinococcus granulosus	survival motor neuron protein 1	0.0239	0.2674	0.2644
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.055	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0071	0.009
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.055	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.0599	1
Schistosoma mansoni	survival motor neuron protein	0.0049	0.042	0.4269
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.055	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0071	0.0115
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0034	0.0241	0.3937
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0071	0.1186
Toxoplasma gondii	target of rapamycin (TOR), putative	0.006	0.055	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.006	0.055	0.1933
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0857	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0034	0.0241	0.0761
Echinococcus granulosus	serine protein kinase ATM	0.0034	0.0241	0.0201
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0071	0.0115
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0034	0.0241	0.3937
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.055	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0151	0.0417
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.0928	0.0891
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.055	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.055	1
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.006	0.055	0.1458
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.055	1
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.006	0.055	0.0511
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0034	0.0241	0.0597
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0038	0.0287	0.4833
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0026	0.0151	0.011
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0071	0.1186
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.055	1
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0034	0.0241	0.4023
Leishmania major	cathepsin L-like protease	0.0064	0.0599	0.16
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0071	0.0115
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0058	0.0534	0.1469
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.006	0.055	0.1933
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0071	0.5
Onchocerca volvulus		0.0049	0.042	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.055	1
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0034	0.0241	0.0201
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0034	0.0241	0.3937
Leishmania major	cathepsin L-like protease	0.0064	0.0599	0.16
Plasmodium vivax	vivapain-2	0.0017	0.0041	0.5
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.006	0.055	0.1517
Leishmania major	DNA polymerase kappa, putative	0.0019	0.0071	0.0087
Leishmania major	DNA polymerase eta, putative	0.0019	0.0071	0.0087
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0071	0.1186
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0034	0.0241	0.3937
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.0599	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.0928	1
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.006	0.055	0.9171
Toxoplasma gondii	FATC domain-containing protein	0.0034	0.0241	0.3937
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.055	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.0599	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.0599	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.0599	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.006	0.055	0.1517
Trypanosoma cruzi	cysteine peptidase, putative	0.0064	0.0599	0.1665
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.006	0.055	0.1458
Trypanosoma brucei	DNA polymerase eta, putative	0.0019	0.0071	0.1186
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0034	0.0241	0.3937
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0017	0.0041	0.5
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.006	0.055	0.9171
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.055	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0092	0.0928	0.337
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.055	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.0928	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.0928	0.0891
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0071	0.1186
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0034	0.0241	0.3937
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0071	0.009
Entamoeba histolytica	protein kinase rad3, putative	0.0034	0.0241	0.3937
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0034	0.0241	0.0597
Trypanosoma cruzi	DNA polymerase eta, putative	0.0019	0.0071	0.009
Schistosoma mansoni	hypothetical protein	0.0049	0.042	0.4269
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.006	0.055	0.0511
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0034	0.0241	0.3937
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.0928	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0064	0.0599	0.1665
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.055	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0017	0.0041	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.0599	1
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.0071	0.0342
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.055	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.0599	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.055	1
Trichomonas vaginalis	conserved hypothetical protein	0.0022	0.0105	0.1261
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.0928	0.0891
Echinococcus granulosus	dna polymerase eta	0.0019	0.0071	0.003
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0071	0.0115
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.006	0.055	0.1517
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.0599	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0022	0.0105	0.1261
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.055	1
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0071	0.003
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0071	0.1186
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.055	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0092	0.0928	0.337
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0019	0.0071	0.0596
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0022	0.0105	0.0191
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0287	0.4833
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0071	0.003
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.055	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.006	0.055	0.0511
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0071	0.1186
Trypanosoma cruzi	major cysteine proteinase, putative	0.005	0.0437	0.1182
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.055	1
Echinococcus multilocularis	serine protein kinase ATM	0.0034	0.0241	0.0201
Trichomonas vaginalis	DNA polymerase eta, putative	0.0019	0.0071	0.0596
Leishmania major	hypothetical protein, conserved	0.0311	0.3531	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0.0071	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0026	0.0151	0.2157
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0071	0.009
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.006	0.055	0.1517
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.055	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.055	1
Plasmodium vivax	vivapain-2	0.0017	0.0041	0.5
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.006	0.055	0.9171
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0038	0.0287	0.4833
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.006	0.055	0.1933
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.0599	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.0928	0.0891
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0019	0.0071	0.0087
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.006	0.055	0.5736
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0071	0.003
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0034	0.0241	0.0201
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0034	0.0241	0.2258
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0034	0.0241	0.0761
Leishmania major	phosphatidylinositol 3-kinase, putative	0.006	0.055	0.1458
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0034	0.0241	0.3937
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0071	0.1186
Echinococcus multilocularis	dna polymerase eta	0.0019	0.0071	0.003
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0064	0.0599	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.055	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	< 0.001 uM	Cytotoxicity against human HCT116 cells	ChEMBL.	17696418
GI50 (functional)	< 0.01 uM	Cytotoxicity against human HOP62 cells	ChEMBL.	17676830
GI50 (functional)	< 0.01 uM	Cytotoxicity against human HCT116 cells	ChEMBL.	17676830
GI50 (functional)	< 0.01 uM	Cytotoxicity against human SF539 cells	ChEMBL.	17676830
GI50 (functional)	< 0.01 uM	Cytotoxicity against human UACC62 cells	ChEMBL.	17676830
GI50 (functional)	< 0.01 uM	Cytotoxicity against human SN12C cells	ChEMBL.	17676830
GI50 (functional)	< 0.01 uM	Cytotoxicity against human HOP62 cells	ChEMBL.	17696418
GI50 (functional)	< 0.01 uM	Cytotoxicity against human SF539 cells	ChEMBL.	17696418
GI50 (functional)	< 0.01 uM	Cytotoxicity against human UACC62 cells	ChEMBL.	17696418
GI50 (functional)	< 0.01 uM	Cytotoxicity against human SN12C cells	ChEMBL.	17696418
GI50 (functional)	= 2.82 uM	Cytotoxicity against human OVCAR3 cells	ChEMBL.	17676830
GI50 (functional)	= 2.82 uM	Cytotoxicity against human OVCAR3 cells	ChEMBL.	17696418
GI50 (functional)	= 3.31 uM	Cytotoxicity against human MDA-MB-435 cells	ChEMBL.	17676830
GI50 (functional)	= 3.31 uM	Cytotoxicity against human MDA-MB-435 cells	ChEMBL.	17696418

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: 488198

Bibliographic References

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 433284