TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 290.357 | Formula: C16H22N2O3
H donors: 2 H acceptors: 3 LogP: 3.36 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(c(c1)C(=O)O)NC(=O)N(C1CCCCC1)C
InChi: 1S/C16H22N2O3/c1-11-8-9-14(13(10-11)15(19)20)17-16(21)18(2)12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3,(H,17,21)(H,19,20)
InChiKey: ZUTXOWZQOOETCR-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
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0117	0.0064
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0066	0.0325	0.0987
Trypanosoma brucei	hypothetical protein, conserved	0.0041	0.0117	0.9272
Giardia lamblia	Fructose-bisphosphate aldolase	0.0339	0.2619	1
Schistosoma mansoni	hypothetical protein	0.0085	0.0484	0.0432
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.0117	0.0117
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0042	0.0122	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0093	0.0547	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0339	0.2619	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0117	0.0064
Schistosoma mansoni	ap endonuclease	0.0042	0.0122	0.0069
Echinococcus multilocularis	polycomb protein SCMH1	0.0056	0.0244	0.0693
Schistosoma mansoni	sex comb on midleg homolog	0.0056	0.0244	0.0191
Echinococcus granulosus	geminin	0.0191	0.1374	0.4811
Brugia malayi	Bromodomain containing protein	0.0083	0.0467	0.0465
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0166	0.1162	0.558
Brugia malayi	RNA binding protein	0.0344	0.2656	0.2655
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.0117	0.0064
Echinococcus granulosus	polycomb protein SCMH1	0.0056	0.0244	0.0693
Brugia malayi	beta-lactamase family protein	0.0041	0.0117	0.0116
Schistosoma mansoni	glutaminase	0.1219	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0344	0.2656	0.2616
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.004	0.0104	0.0183
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0085	0.0484	0.1567
Schistosoma mansoni	hypothetical protein	0.0352	0.2721	0.2682
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0041	0.0117	0.0232
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0203	0.0544
Toxoplasma gondii	HEAT repeat-containing protein	0.0034	0.0054	0.0314
Brugia malayi	latrophilin 2 splice variant baaae	0.0184	0.1312	0.131
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0093	0.0547	1
Schistosoma mansoni	peptidase Clp (S14 family)	0.0093	0.0547	0.0496
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0056	0.0244	0.0693
Schistosoma mansoni	bromodomain containing protein	0.007	0.0358	0.0306
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0339	0.2619	0.2619
Schistosoma mansoni	hypothetical protein	0.0085	0.0484	0.0432
Loa Loa (eye worm)	mbt repeat family protein	0.0056	0.0244	0.0191
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0061	0.0279	0.0865
Echinococcus granulosus	GPCR family 2	0.0085	0.0484	0.1567
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0148	0.0095
Trichomonas vaginalis	ap endonuclease, putative	0.0042	0.0122	0.0122
Loa Loa (eye worm)	RNA binding protein	0.0344	0.2656	0.2616
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0117	0.9591
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0117	0.0064
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0093	0.0547	0.1797
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0484	0.0432
Trichomonas vaginalis	penicillin-binding protein, putative	0.0041	0.0117	0.0117
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0064	0.0309	0.0932
Mycobacterium leprae	Probable lipase LipE	0.0041	0.0117	0.0709
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0042	0.0122	0.025
Schistosoma mansoni	tar DNA-binding protein	0.0344	0.2656	0.2616
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0042	0.0122	0.0328
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0064	0.0309	0.0932
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0042	0.0122	1
Schistosoma mansoni	hypothetical protein	0.008	0.0445	0.0393
Brugia malayi	beta-lactamase family protein	0.0041	0.0117	0.0116
Echinococcus multilocularis	tar DNA binding protein	0.0344	0.2656	0.9484
Entamoeba histolytica	hypothetical protein	0.008	0.0445	0.1698
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0061	0.0279	0.2149
Loa Loa (eye worm)	glutaminase	0.1219	1	1
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0093	0.0547	0.1972
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0339	0.2619	0.2619
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0339	0.2619	0.2619
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.004	0.0104	0.0183
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0231	0.1708	0.603
Toxoplasma gondii	exonuclease III APE	0.0042	0.0122	0.1663
Loa Loa (eye worm)	TAR-binding protein	0.0344	0.2656	0.2616
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0061	0.0279	0.0822
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0042	0.0122	0.1663
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0093	0.0547	0.1797
Plasmodium vivax	hypothetical protein, conserved	0.0041	0.0117	0.1565
Echinococcus granulosus	peptidase Clp S14 family	0.0061	0.0279	0.0822
Schistosoma mansoni	tar DNA-binding protein	0.0344	0.2656	0.2616
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0052	0.0203	0.015
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0042	0.0122	0.1663
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0093	0.0547	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0203	0.0544
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.008	0.0445	0.1425
Brugia malayi	beta-lactamase	0.0041	0.0117	0.0116
Brugia malayi	Probable ClpP-like protease	0.0093	0.0547	0.0545
Brugia malayi	hypothetical protein	0.008	0.0445	0.0443
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0269	0.2025	0.1982
Echinococcus granulosus	snurportin 1	0.0361	0.2797	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0344	0.2656	0.2616
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0093	0.0547	1
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0056	0.0244	0.0191
Loa Loa (eye worm)	glutaminase 2	0.1219	1	1
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0427	0.0375
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0203	0.0544
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0042	0.0122	1
Trichomonas vaginalis	glutaminase, putative	0.1219	1	1
Mycobacterium leprae	conserved hypothetical protein	0.0041	0.0117	0.0709
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0066	0.0325	0.0987
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0056	0.0244	1
Brugia malayi	TAR-binding protein	0.0344	0.2656	0.2655
Schistosoma mansoni	ap endonuclease	0.0042	0.0122	0.0069
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0042	0.0122	0.025
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0166	0.1162	0.1057
Brugia malayi	mbt repeat family protein	0.0056	0.0244	0.0242
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0547	0.0496
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0064	0.0309	0.0932
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0117	0.0064
Brugia malayi	RNA, U transporter 1	0.0096	0.0576	0.0575
Treponema pallidum	fructose-bisphosphate aldolase	0.0339	0.2619	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0117	0.0064
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0064	0.0309	0.0257
Schistosoma mansoni	hypothetical protein	0.0085	0.0484	0.0432
Brugia malayi	exodeoxyribonuclease III family protein	0.0042	0.0122	0.0121
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0093	0.0547	0.453
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0339	0.2619	0.2619
Loa Loa (eye worm)	MBCTL1	0.0064	0.0309	0.0257
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0203	0.015
Entamoeba histolytica	hypothetical protein	0.008	0.0445	0.1698
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0166	0.0113
Echinococcus granulosus	SAM and MBT domain containing protein	0.0056	0.0244	0.0693
Brugia malayi	Latrophilin receptor protein 2	0.0085	0.0484	0.0482
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0231	0.1708	0.603
Schistosoma mansoni	hypothetical protein	0.0184	0.1312	0.1265
Echinococcus multilocularis	geminin	0.0191	0.1374	0.4811
Trichomonas vaginalis	esterase, putative	0.0041	0.0117	0.0117
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0093	0.0547	0.0434
Loa Loa (eye worm)	hypothetical protein	0.0184	0.1312	0.1265
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0093	0.0547	1
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0093	0.0547	0.5
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0042	0.0122	0.0027
Brugia malayi	RNA recognition motif domain containing protein	0.0344	0.2656	0.2655
Trichomonas vaginalis	ap endonuclease, putative	0.0042	0.0122	0.0122
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0269	0.2025	0.2024
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.0117	0.0117
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0203	0.015
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0309	0.0257
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0052	0.0203	0.0202
Echinococcus granulosus	tar DNA binding protein	0.0344	0.2656	0.9484
Echinococcus granulosus	beta LACTamase domain containing family member	0.0041	0.0117	0.0232
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0339	0.2619	0.2619
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0085	0.0484	0.1567
Loa Loa (eye worm)	beta-lactamase	0.0041	0.0117	0.0064
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0085	0.0484	0.1567
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0269	0.2025	0.2024
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0042	0.0122	0.0069
Plasmodium falciparum	importin beta, putative	0.0034	0.0054	0.0314
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0042	0.0122	1
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0361	0.2797	0.2758
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0117	0.0064
Plasmodium vivax	importin-beta 2, putative	0.0034	0.0054	0.0314
Leishmania major	hypothetical protein, conserved	0.0041	0.0117	0.9591
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0085	0.0484	0.0432
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0085	0.0484	0.1567
Mycobacterium ulcerans	glutaminase	0.1219	1	1
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0064	0.0309	0.0308
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0093	0.0547	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0339	0.2619	0.2619
Schistosoma mansoni	hypothetical protein	0.0361	0.2797	0.2758
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0264	0.1989	1
Entamoeba histolytica	hypothetical protein	0.008	0.0445	0.1698
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0203	0.0544
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0166	0.1162	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0339	0.2619	0.2619
Trichomonas vaginalis	penicillin-binding protein, putative	0.0041	0.0117	0.0117
Onchocerca volvulus		0.0056	0.0244	1
Echinococcus multilocularis	GPCR, family 2	0.0085	0.0484	0.1567
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0339	0.2619	0.2619
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0042	0.0122	0.0467
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0339	0.2619	1
Toxoplasma gondii	ABC1 family protein	0.0041	0.0117	0.1565
Brugia malayi	mbt repeat family protein	0.0056	0.0244	0.0242
Schistosoma mansoni	tar DNA-binding protein	0.0344	0.2656	0.2616
Brugia malayi	Importin beta-1 subunit	0.0034	0.0054	0.0052
Schistosoma mansoni	hypothetical protein	0.0085	0.0484	0.0432
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0093	0.0547	0.0434
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0041	0.0117	0.0064
Brugia malayi	Bromodomain containing protein	0.0042	0.0126	0.0124
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.0117	0.0064
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0085	0.0484	0.0482
Schistosoma mansoni	tar DNA-binding protein	0.0344	0.2656	0.2616
Echinococcus granulosus	histone acetyltransferase MYST2	0.0064	0.0309	0.0932
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.008	0.0445	0.1425
Schistosoma mansoni	hypothetical protein	0.0191	0.1374	0.1327
Schistosoma mansoni	sex comb on midleg homolog	0.0056	0.0244	0.0191
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.0117	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0269	0.2025	0.1982
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0041	0.0117	0.0116
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0061	0.0279	0.0865
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0203	0.015
Schistosoma mansoni	hypothetical protein	0.0191	0.1374	0.1327
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0244	0.0191
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0042	0.0122	0.0005
Schistosoma mansoni	transcription factor LCR-F1	0.008	0.0445	0.0393
Entamoeba histolytica	hypothetical protein	0.008	0.0445	0.1698
Trypanosoma cruzi	hypothetical protein, conserved	0.0041	0.0117	0.9591
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0126	0.0073
Echinococcus multilocularis	snurportin 1	0.0361	0.2797	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 22.8 uM	Inhibition of MRP1 expressed in multidrug resistant human 2008 cells assessed as calcein AM accumulation by fluorescence assay in presence of p-gp and BCRP inhibitor XR9577	ChEMBL.	19580319

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: CHEMBL541689

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 1203802