TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 350.797 | Formula: C17H19ClN2O4
H donors: 0 H acceptors: 2 LogP: 3.17 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)Oc1c(Cl)cnn(c1=O)CC(=O)C(C)(C)C
InChi: 1S/C17H19ClN2O4/c1-17(2,3)14(21)10-20-16(22)15(13(18)9-19-20)24-12-7-5-11(23-4)6-8-12/h5-9H,10H2,1-4H3
InChiKey: GJAVXQSKOIGFOG-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 granulosus	mitogen activated protein kinase kinase kinase	0.1086	0.293	0.2941
Loa Loa (eye worm)	TAR-binding protein	0.0066	0.0108	0.0108
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0181	0.0426	0.1415
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0181	0.0426	0.0426
Loa Loa (eye worm)	MH2 domain-containing protein	0.0033	0.0016	0.0016
Entamoeba histolytica	hypothetical protein	0.0144	0.0323	0.7467
Schistosoma mansoni	serine/threonine protein kinase	0.1086	0.293	0.293
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.1073	0.2894	1
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0108	0.0108
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0144	0.0324	0.7477
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0033	0.0016	0.0017
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0066	0.0108	0.0108
Loa Loa (eye worm)	hypothetical protein	0.1073	0.2894	0.2904
Schistosoma mansoni	protein kinase	0.2567	0.7031	0.7031
Loa Loa (eye worm)	hypothetical protein	0.01	0.0201	0.0201
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0181	0.0426	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0061	0.0093	0.0093
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.1086	0.293	0.3064
Schistosoma mansoni	rap gtpase-activating protein	0.1073	0.2894	0.2894
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0061	0.0093	0.1803
Echinococcus multilocularis	Smad4	0.0033	0.0016	0.0017
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0144	0.0323	0.0325
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0033	0.0016	0.0016
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0098	0.0196	0.4327
Brugia malayi	MH1 domain containing protein	0.0033	0.0016	0.0016
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0064	0.0064
Echinococcus multilocularis	smad	0.0033	0.0016	0.0017
Echinococcus granulosus	smad	0.0033	0.0016	0.0016
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0122	0.0261	0.594
Loa Loa (eye worm)	RNA binding protein	0.0066	0.0108	0.0108
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0108	0.0225	0.5037
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0086	0.0162	0.0495
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0144	0.0324	0.7477
Echinococcus multilocularis		0.2567	0.7031	0.7352
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0061	0.0093	0.1803
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0061	0.0093	0.1803
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0135	0.0298	0.684
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0098	0.0195	0.4316
Loa Loa (eye worm)	MH2 domain-containing protein	0.0482	0.126	0.1264
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0098	0.0195	0.4316
Schistosoma mansoni	microtubule-associated protein tau	0.3482	0.9564	0.9564
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0181	0.0426	0.0428
Echinococcus granulosus	microtubule associated protein 2	0.3482	0.9564	0.9598
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0108	0.0108
Loa Loa (eye worm)	MH1 domain-containing protein	0.0033	0.0016	0.0016
Echinococcus granulosus	Smad4	0.0033	0.0016	0.0016
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0118	0.0251	0.5673
Loa Loa (eye worm)	hypothetical protein	0.1073	0.2894	0.2904
Schistosoma mansoni	protein kinase	0.364	1	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0181	0.0426	0.0428
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0027	0.0027
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0064	0.0064
Echinococcus granulosus	mothers against decapentaplegic 5	0.0033	0.0016	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0031	0.0031
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0061	0.0093	0.0097
Brugia malayi	RNA recognition motif domain containing protein	0.0066	0.0108	0.0108
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0144	0.0324	0.6934
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0061	0.0093	0.0093
Brugia malayi	Smad1	0.0033	0.0016	0.0016
Echinococcus multilocularis	tar DNA binding protein	0.0066	0.0108	0.0113
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0181	0.0426	0.0426
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0061	0.0093	0.0093
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0034	0.002	0.002
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0181	0.0426	0.0446
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0061	0.0093	0.0255
Loa Loa (eye worm)	phosphatidylinositol 3	0.0061	0.0093	0.0093
Loa Loa (eye worm)	hypothetical protein	0.005	0.0064	0.0064
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0181	0.0426	1
Echinococcus granulosus	tar DNA binding protein	0.0066	0.0108	0.0108
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0108	0.0108
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.1073	0.2894	0.2894
Loa Loa (eye worm)	hypothetical protein	0.1073	0.2894	0.2904
Brugia malayi	RNA binding protein	0.0066	0.0108	0.0108
Brugia malayi	MH2 domain containing protein	0.0482	0.126	0.126
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.1086	0.293	0.2941
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0034	0.002	0.002
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0181	0.0426	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0135	0.0298	0.684
Trypanosoma cruzi	target of rapamycin kinase 3	0.0144	0.0324	0.106
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.1086	0.293	0.3064
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0135	0.0298	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0107	0.0222	0.4963
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0181	0.0426	1
Onchocerca volvulus		0.1073	0.2894	1
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0038	0.0031	0.039
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0135	0.0298	0.684
Schistosoma mansoni	hypothetical protein	0.1073	0.2894	0.2894
Brugia malayi	Temporarily assigned gene name protein 59	0.1073	0.2894	0.2894
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0107	0.0222	0.4963
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.002	0.002
Loa Loa (eye worm)	hypothetical protein	0.3627	0.9964	1
Schistosoma mansoni	vam6/vps39 related	0.1073	0.2894	0.2894
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0098	0.0196	0.4327
Echinococcus granulosus	serine protein kinase ATM	0.0034	0.002	0.002
Echinococcus granulosus	tumor protein p63	0.0681	0.1809	0.1816
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0031	0.0266
Brugia malayi	hypothetical protein	0.1073	0.2894	0.2894
Loa Loa (eye worm)	hypothetical protein	0.0034	0.002	0.002
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0034	0.002	0.002
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0135	0.0298	0.684
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0061	0.0093	0.0255
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0034	0.002	0.002
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0049	0.0059	0.0976
Schistosoma mansoni	protein kinase	0.1086	0.293	0.293
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.1073	0.2894	0.2894
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0181	0.0426	0.1415
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0144	0.0324	0.7477
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0135	0.0298	0.684
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0135	0.0298	0.684
Onchocerca volvulus		0.01	0.0201	0.0693
Schistosoma mansoni	smad1 5 8 and	0.0033	0.0016	0.0016
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0075	0.0133	0.0395
Giardia lamblia	GTOR	0.0181	0.0426	0.5
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0033	0.0016	0.0017
Echinococcus multilocularis	serine protein kinase ATM	0.0034	0.002	0.0021
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0061	0.0093	0.0255
Echinococcus multilocularis	tumor protein p63	0.0681	0.1809	0.1892
Echinococcus granulosus	serine:threonine protein kinase mig 15	0.3627	0.9964	1
Schistosoma mansoni	Smad4	0.0033	0.0016	0.0016
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0181	0.0426	0.1415
Schistosoma mansoni	hypothetical protein	0.0034	0.002	0.002
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.1086	0.293	0.3064
Echinococcus granulosus	protein kinase	0.2567	0.7031	0.7057
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.1086	0.293	0.2941
Loa Loa (eye worm)	Smad1	0.0033	0.0016	0.0016
Entamoeba histolytica	hypothetical protein	0.0144	0.0323	0.7467
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0098	0.0195	0.4316
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0034	0.002	0.002
Brugia malayi	MH2 domain containing protein	0.0033	0.0016	0.0016
Echinococcus granulosus	Vam6:Vps39 protein	0.1073	0.2894	0.2904
Schistosoma mansoni	hypothetical protein	0.0144	0.0323	0.0323
Brugia malayi	MH1 domain containing protein	0.0033	0.0016	0.0016
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0108	0.0108
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0144	0.0324	0.7477
Schistosoma mansoni	cellular tumor antigen P53	0.01	0.0201	0.0201
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.1073	0.2894	1
Loa Loa (eye worm)	STE/STE20/MSN protein kinase	0.2567	0.7031	0.7057
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0181	0.0426	0.1415
Schistosoma mansoni	smad	0.0033	0.0016	0.0016
Schistosoma mansoni	smad1 5 8 and	0.0033	0.0016	0.0016
Brugia malayi	MH2 domain containing protein	0.0033	0.0016	0.0016
Brugia malayi	TAR-binding protein	0.0066	0.0108	0.0108
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0064	0.0064
Loa Loa (eye worm)	transcription factor SMAD2	0.0482	0.126	0.1264
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0061	0.0093	0.1803
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0181	0.0426	1
Schistosoma mansoni	serine/threonine protein kinase	0.1086	0.293	0.293
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0108	0.0225	0.5037
Brugia malayi	hypothetical protein	0.0144	0.0323	0.0323
Echinococcus multilocularis	GTPase activating Rap:RanGAP domain 3	0.1073	0.2894	0.3026
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0135	0.0298	0.684
Trypanosoma brucei	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.1073	0.2894	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0108	0.0225	0.5037
Echinococcus granulosus	GTPase activating Rap:RanGAP domain 3	0.1073	0.2894	0.2904
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0144	0.0324	0.7477
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0061	0.0093	0.1803
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0108	0.0108
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0098	0.0196	0.4327
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0181	0.0426	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0098	0.0196	0.4327
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0144	0.0323	0.0338
Brugia malayi	Protein kinase domain containing protein	0.1086	0.293	0.293
Entamoeba histolytica	hypothetical protein	0.0144	0.0323	0.7467
Schistosoma mansoni	transcription factor LCR-F1	0.0144	0.0323	0.0323
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0155	0.0353	0.8197
Entamoeba histolytica	hypothetical protein	0.0144	0.0323	0.7467
Echinococcus multilocularis	microtubule associated protein 2	0.3482	0.9564	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0144	0.0324	0.106
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0034	0.002	0.0021
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0061	0.0093	0.0255
Loa Loa (eye worm)	hypothetical protein	0.0034	0.002	0.002
Loa Loa (eye worm)	STE/STE20/KHS protein kinase	0.1086	0.293	0.2941
Schistosoma mansoni	smad1 5 8 and	0.0033	0.0016	0.0016
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0181	0.0426	1
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0033	0.0016	0.0016

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 20 uM	PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 5. (Class of assay: confirmatory)	ChEMBL.	No reference
IC50 (functional)	> 20 uM	PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 5. (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: CHEMBL1972271

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 1611129