TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 233.263 | Formula: C13H15NO3
H donors: 2 H acceptors: 3 LogP: 1.62 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(/C=C\C(=O)O)NCCCc1ccccc1
InChi: 1S/C13H15NO3/c15-12(8-9-13(16)17)14-10-4-7-11-5-2-1-3-6-11/h1-3,5-6,8-9H,4,7,10H2,(H,14,15)(H,16,17)/b9-8-
InChiKey: UZMRICJRXBFDHL-HJWRWDBZSA-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
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0013	0.0222	0.1086
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0062	0.1556	1
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0035	0.083	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0226	0.1106
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0007	0.0053	0.0029
Brugia malayi	protein kinase C II.	0.0013	0.0222	0.1166
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0035	0.083	0.0822
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0352	1
Echinococcus multilocularis	isocitrate dehydrogenase	0.0016	0.0299	0.0275
Onchocerca volvulus	Arrow homolog	0.0013	0.0226	0.6568
Brugia malayi	protein kinase C3,putative	0.0074	0.19	1
Echinococcus granulosus	protein kinase c epsilon type	0.0013	0.0222	0.0198
Schistosoma mansoni	serine/threonine protein kinase	0.0013	0.0222	0.0198
Brugia malayi	p70 ribosomal S6 kinase beta	0.0007	0.0053	0.028
Brugia malayi	Hr1 repeat family protein	0.0007	0.0053	0.028
Onchocerca volvulus		0.0018	0.0344	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0299	0.0275
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0079	0.2039	1
Schistosoma mansoni	serine/threonine protein kinase	0.0007	0.0053	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0226	0.1106
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0053	0.0261
Schistosoma mansoni	unc-13 (munc13)	0.0008	0.0078	0.0054
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0013	0.0226	0.0202
Loa Loa (eye worm)	TK/ROR protein kinase	0.0018	0.0344	0.1684
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0016	0.0299	0.0275
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0035	0.083	1
Trichomonas vaginalis	AGC family protein kinase	0.0007	0.0053	0.0054
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.0299	0.1572
Brugia malayi	Protein kinase domain containing protein	0.0007	0.0053	0.028
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0007	0.0053	0.0029
Trichomonas vaginalis	AGC family protein kinase	0.0007	0.0053	0.0054
Loa Loa (eye worm)	inositol-1	0.0035	0.083	0.4069
Brugia malayi	Fibulin-1 precursor	0.0013	0.0226	0.1188
Schistosoma mansoni	egf-like domain protein	0.0013	0.0226	0.0202
Brugia malayi	isocitrate dehydrogenase	0.0016	0.0299	0.1572
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0013	0.0226	0.1106
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0032	0.0728	0.3414
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0007	0.0053	0.0029
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0062	0.1556	1
Plasmodium falciparum	cysteine repeat modular protein 1	0.0018	0.0344	0.841
Trichomonas vaginalis	AGC family protein kinase	0.0007	0.0053	0.0054
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0062	0.1556	0.1535
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0226	0.1106
Brugia malayi	Calcium binding EGF domain containing protein	0.0013	0.0226	0.1188
Trypanosoma brucei	squalene monooxygenase, putative	0.025	0.6759	1
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0.0352	0.5
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0018	0.0352	0.0425
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0352	1
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0035	0.083	0.0822
Trichomonas vaginalis	AGC family protein kinase	0.0007	0.0053	0.0054
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0016	0.0299	0.0366
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0007	0.0053	0.0261
Echinococcus granulosus	laminin	0.0013	0.0226	0.0202
Brugia malayi	Protein kinase domain containing protein	0.0007	0.0053	0.028
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0018	0.0352	0.0083
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0032	0.0728	0.5
Toxoplasma gondii	isocitrate dehydrogenase	0.0016	0.0299	0.1632
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0013	0.0222	0.0198
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0013	0.0226	0.1106
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0024	0.012
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0007	0.0053	0.0261
Trichomonas vaginalis	AGC family protein kinase	0.0007	0.0053	0.0054
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0035	0.083	0.1158
Echinococcus multilocularis	protein kinase c epsilon type	0.0013	0.0222	0.0198
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0299	0.0275
Trichomonas vaginalis	AGC family protein kinase	0.0007	0.0053	0.0054
Echinococcus granulosus	Tolloid protein 1	0.0013	0.0226	0.0202
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0352	0.0445
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0007	0.0053	0.0261
Schistosoma mansoni	serine/threonine kinase	0.0007	0.0053	0.0029
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0352	0.0083
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0018	0.0352	0.3847
Trichomonas vaginalis	AGC family protein kinase	0.0007	0.0053	0.0054
Echinococcus granulosus	Protein kinase C brain isozyme	0.0013	0.0222	0.0198
Echinococcus granulosus	inositol monophosphatase 1	0.0035	0.083	0.0807
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0344	0.1684
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0013	0.0226	0.1147
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0007	0.0053	0.0029
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0062	0.1556	1
Schistosoma mansoni	serine/threonine protein kinase	0.0007	0.0053	0.0029
Toxoplasma gondii	isocitrate dehydrogenase	0.0016	0.0299	0.1632
Brugia malayi	Kringle domain containing protein	0.0018	0.0344	0.1808
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0007	0.0053	0.0029
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0007	0.0053	0.0261
Schistosoma mansoni	inositol monophosphatase	0.0035	0.083	0.0807
Echinococcus multilocularis	fibrillin 1	0.0013	0.0226	0.0202
Echinococcus granulosus	serine:threonine protein kinase N2	0.0007	0.0053	0.0029
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0035	0.083	1
Schistosoma mansoni	serine/threonine protein kinase	0.0013	0.0222	0.0198
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.0299	0.0275
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0013	0.0226	0.1147
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0226	0.1106
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0016	0.0299	0.0275
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0352	0.0328
Leishmania major	hypothetical protein, conserved	0.0018	0.0344	0.007
Echinococcus granulosus	tissue type plasminogen activator	0.0018	0.0344	0.032
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0035	0.083	1
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0352	0.0328
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0062	0.1556	1
Brugia malayi	Protein kinase domain containing protein	0.0007	0.0053	0.028
Toxoplasma gondii	kringle domain-containing protein	0.0018	0.0344	0.1931
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0035	0.083	0.3969
Trypanosoma cruzi	hypothetical protein, conserved	0.0018	0.0344	0.007
Schistosoma mansoni	ap endonuclease	0.0018	0.0352	0.0328
Schistosoma mansoni	aldehyde dehydrogenase	0.0062	0.1556	0.1535
Trichomonas vaginalis	AGC family protein kinase	0.0007	0.0053	0.0054
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0062	0.1556	0.1947
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.0352	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0007	0.0053	0.0054
Schistosoma mansoni	hypothetical protein	0.0367	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0007	0.0053	0.0054
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0007	0.0053	0.0261
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0007	0.0053	0.0029
Schistosoma mansoni	serine/threonine protein kinase	0.0007	0.0053	0.0029
Leishmania major	squalene monooxygenase-like protein	0.025	0.6759	1
Schistosoma mansoni	ap endonuclease	0.0018	0.0352	0.0328
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0018	0.0352	0.0083
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0352	0.388
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0007	0.0053	0.0029
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0352	0.1853
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0013	0.0226	0.1106
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0352	0.388
Onchocerca volvulus		0.0006	0.0024	0.0713
Brugia malayi	Protein kinase c protein 2	0.0006	0.0029	0.0151
Schistosoma mansoni	inositol monophosphatase	0.0035	0.083	0.0807
Echinococcus granulosus	protein kinase C gamma type	0.0008	0.0082	0.0058
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0007	0.0053	0.0029
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.0299	0.1464
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.0352	0.1726
Schistosoma mansoni	serine/threonine protein kinase	0.0007	0.0053	0.0029
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0007	0.0053	0.0261
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0226	0.1106
Schistosoma mansoni	aldehyde dehydrogenase	0.0062	0.1556	0.1535
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0062	0.1556	0.1535
Echinococcus granulosus	NDR protein kinase	0.0007	0.0053	0.0029
Echinococcus granulosus	protein kinase c iota type	0.0081	0.2093	0.2073
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0035	0.083	0.5168
Echinococcus multilocularis	Tolloid protein 1	0.0013	0.0226	0.0202
Brugia malayi	Protein kinase domain containing protein	0.0018	0.0344	0.1808
Echinococcus multilocularis	inositol monophosphatase 1	0.0035	0.083	0.0807
Trypanosoma cruzi	squalene monooxygenase, putative	0.025	0.6759	1
Echinococcus multilocularis	tissue type plasminogen activator	0.0018	0.0344	0.032
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0299	0.0366
Echinococcus multilocularis	geminin	0.0367	1	1
Trichomonas vaginalis	inositol monophosphatase, putative	0.0035	0.083	1
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0035	0.083	0.0822
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0013	0.0226	0.1188
Schistosoma mansoni	hypothetical protein	0.0018	0.0344	0.032
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0007	0.0053	0.0261
Toxoplasma gondii	exonuclease III APE	0.0018	0.0352	0.1988
Brugia malayi	Inositol-1	0.0035	0.083	0.4368
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0299	0.0275
Schistosoma mansoni	serine/threonine protein kinase	0.0013	0.0222	0.0198
Trichomonas vaginalis	AGC family protein kinase	0.0007	0.0053	0.0054
Schistosoma mansoni	atypical protein kinase C	0.0086	0.2232	0.2213
Schistosoma mansoni	hypothetical protein	0.0367	1	1
Trypanosoma cruzi	squalene monooxygenase, putative	0.025	0.6759	1
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0018	0.0344	0.841
Toxoplasma gondii	aldehyde dehydrogenase	0.0062	0.1556	1
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0007	0.0053	0.0029
Echinococcus multilocularis	serine threonine protein kinase	0.0008	0.0082	0.0058
Echinococcus multilocularis	protein kinase c iota type	0.0081	0.2093	0.2073
Echinococcus multilocularis	laminin	0.0013	0.0226	0.0202

Activities

Activity type	Activity value	Assay description	Source	Reference
MFC (functional)	> 250 ug ml-1	Antifungal activity against Candida albicans ATCC 10213	ChEMBL.	21481593
MFC (functional)	> 250 ug ml-1	Antifungal activity against Saccharomyces cerevisiae ATCC 9763	ChEMBL.	21481593
MFC (functional)	> 250 ug ml-1	Antifungal activity against Cryptococcus neoformans ATCC 32264	ChEMBL.	21481593
MIC (functional)	> 250 ug ml-1	Antifungal activity against Candida albicans ATCC 10231 after 48 hrs by CLSI M27-A2 method	ChEMBL.	17962024
MIC (functional)	> 250 ug ml-1	Antifungal activity against Candida albicans C 125-2000 after 48 hrs by CLSI M27-A2 method	ChEMBL.	17962024
MIC (functional)	> 250 ug ml-1	Antifungal activity against Candida albicans C 126-2000 after 48 hrs by CLSI M27-A2 method	ChEMBL.	17962024
MIC (functional)	> 250 ug ml-1	Antifungal activity against Candida albicans C 127-2000 after 48 hrs by CLSI M27-A2 method	ChEMBL.	17962024
MIC (functional)	> 250 ug ml-1	Antifungal activity against Candida albicans C 128-2000 after 48 hrs by CLSI M27-A2 method	ChEMBL.	17962024
MIC (functional)	> 250 ug ml-1	Antifungal activity against Candida albicans C 129-2000 after 48 hrs by CLSI M27-A2 method	ChEMBL.	17962024
MIC (functional)	> 250 ug ml-1	Antifungal activity against Candida albicans C 130-2000 after 48 hrs by CLSI M27-A2 method	ChEMBL.	17962024
MIC (functional)	> 250 ug ml-1	Antifungal activity against Candida glabrata C 115-2000 after 48 hrs by CLSI M27-A2 method	ChEMBL.	17962024
MIC (functional)	> 250 ug ml-1	Antifungal activity against Candida parapsilosis C 124-2000 after 48 hrs by CLSI M27-A2 method	ChEMBL.	17962024
MIC (functional)	> 250 ug ml-1	Antifungal activity against Candida lusitaniae C 131-2000 after 48 hrs by CLSI M27-A2 method	ChEMBL.	17962024
MIC (functional)	> 250 ug ml-1	Antifungal activity against Candida colliculosa C 122-2000 after 48 hrs by CLSI M27-A2 method	ChEMBL.	17962024
MIC (functional)	> 250 ug ml-1	Antifungal activity against Candida krusei C 117-2000 after 48 hrs by CLSI M27-A2 method	ChEMBL.	17962024
MIC (functional)	> 250 ug ml-1	Antifungal activity against Candida kefyr C 123-2000 after 48 hrs by CLSI M27-A2 method	ChEMBL.	17962024
MIC (functional)	> 250 ug ml-1	Antifungal activity against Candida tropicalis C 137-1997 after 48 hrs by CLSI M27-A2 method	ChEMBL.	17962024
MIC (functional)	> 250 ug ml-1	Antifungal activity against Candida albicans ATCC 10231 after 48 hrs by CLSI M27-A2 method	ChEMBL.	17962024
MIC (functional)	> 250 ug ml-1	Antifungal activity against Candida albicans C 125-2000 after 48 hrs by CLSI M27-A2 method	ChEMBL.	17962024
MIC (functional)	> 250 ug ml-1	Antifungal activity against Candida albicans C 126-2000 after 48 hrs by CLSI M27-A2 method	ChEMBL.	17962024
MIC (functional)	> 250 ug ml-1	Antifungal activity against Candida albicans C 127-2000 after 48 hrs by CLSI M27-A2 method	ChEMBL.	17962024
MIC (functional)	> 250 ug ml-1	Antifungal activity against Candida albicans C 128-2000 after 48 hrs by CLSI M27-A2 method	ChEMBL.	17962024
MIC (functional)	> 250 ug ml-1	Antifungal activity against Candida albicans C 129-2000 after 48 hrs by CLSI M27-A2 method	ChEMBL.	17962024
MIC (functional)	> 250 ug ml-1	Antifungal activity against Candida albicans C 130-2000 after 48 hrs by CLSI M27-A2 method	ChEMBL.	17962024
MIC (functional)	> 250 ug ml-1	Antifungal activity against Candida albicans ATCC 10213	ChEMBL.	21481593
MIC (functional)	> 250 ug ml-1	Antifungal activity against Saccharomyces cerevisiae ATCC 9763	ChEMBL.	21481593
MIC (functional)	> 250 ug ml-1	Antifungal activity against Cryptococcus neoformans ATCC 32264	ChEMBL.	21481593

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: CHEMBL259738

Bibliographic References

1 literature reference was 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 515216