TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 490.594 | Formula: C28H34N4O4
H donors: 4 H acceptors: 2 LogP: 3.47 Rotable bonds: 16
Rule of 5 violations (Lipinski): 1
SMILES: NCCCOc1ccc(c(c1)C(=O)Nc1ccc(cc1)Oc1ccccc1)NC(=O)CCCCCN
InChi: 1S/C28H34N4O4/c29-17-6-2-5-10-27(33)32-26-16-15-24(35-19-7-18-30)20-25(26)28(34)31-21-11-13-23(14-12-21)36-22-8-3-1-4-9-22/h1,3-4,8-9,11-16,20H,2,5-7,10,17-19,29-30H2,(H,31,34)(H,32,33)
InChiKey: YTPCKVBAGVFSDF-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
Schistosoma mansoni	lipoxygenase	0.006	0.2485	0.2732
Mycobacterium leprae	Probable lipase LipE	0.0033	0.1095	0.1768
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0071	0.3032	0.5
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0047	0.1796	0.4744
Trichomonas vaginalis	D-aminoacylase, putative	0.0033	0.1095	0.2492
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0027	0.0822	0.162
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1095	0.1126
Leishmania major	hypothetical protein, conserved	0.0033	0.1095	1
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0112	0.5087	0.5592
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1095	0.1126
Brugia malayi	N-terminal motif family protein	0.0204	0.9729	1
Toxoplasma gondii	melibiase subfamily protein	0.0112	0.5087	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0033	0.1095	0.073
Schistosoma mansoni	polycystin 1-related	0.0022	0.053	0.0582
Echinococcus granulosus	RUN	0.0022	0.053	0.0582
Mycobacterium tuberculosis	Conserved protein	0.0033	0.1095	0.073
Schistosoma mansoni	hypothetical protein	0.0191	0.9098	1
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0075	0.3207	0.3525
Echinococcus granulosus	lipoxygenase domain containing protein	0.0022	0.053	0.0582
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1095	0.1126
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0071	0.3032	0.5
Schistosoma mansoni	hypothetical protein	0.0022	0.053	0.0582
Mycobacterium tuberculosis	Probable hydrolase	0.0033	0.1095	0.073
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0071	0.3032	1
Schistosoma mansoni	rab6-interacting	0.0022	0.053	0.0582
Schistosoma mansoni	hypothetical protein	0.0191	0.9098	1
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0075	0.3207	0.3525
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1095	0.1126
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0033	0.1095	0.073
Trichomonas vaginalis	penicillin-binding protein, putative	0.0033	0.1095	0.2492
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0033	0.1095	0.1204
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0016	0.0242	0.0266
Trypanosoma cruzi	cytochrome P450, putative	0.0027	0.0822	0.6095
Trichomonas vaginalis	penicillin-binding protein, putative	0.0033	0.1095	0.2492
Trichomonas vaginalis	alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative	0.0075	0.3207	1
Schistosoma mansoni	rab6-interacting	0.0022	0.053	0.0582
Toxoplasma gondii	ABC1 family protein	0.0033	0.1095	0.1761
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0025	0.068	0.1081
Trypanosoma cruzi	cytochrome P450, putative	0.0027	0.0822	0.6095
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1095	0.1126
Echinococcus granulosus	geminin	0.0191	0.9098	1
Onchocerca volvulus		0.0022	0.053	0.0544
Brugia malayi	hypothetical protein	0.0022	0.053	0.0544
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0071	0.3032	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0033	0.1095	0.2657
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0033	0.1095	0.1204
Brugia malayi	beta-lactamase	0.0033	0.1095	0.1126
Echinococcus multilocularis	Polycystic kidney disease protein	0.0022	0.053	0.0582
Plasmodium vivax	hypothetical protein, conserved	0.0033	0.1095	0.2657
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0204	0.9729	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0395	0.5
Brugia malayi	hypothetical protein	0.0022	0.053	0.0544
Loa Loa (eye worm)	hypothetical protein	0.0075	0.3207	0.3296
Loa Loa (eye worm)	hypothetical protein	0.0022	0.053	0.0544
Loa Loa (eye worm)	hypothetical protein	0.0022	0.053	0.0544
Mycobacterium leprae	conserved hypothetical protein	0.0033	0.1095	0.1768
Mycobacterium tuberculosis	Probable lipase LipD	0.0033	0.1095	0.073
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0022	0.053	0.0582
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.006	0.2485	0.2732
Mycobacterium ulcerans	lipase LipD	0.0033	0.1095	0.2657
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0395	0.0434
Echinococcus multilocularis	Alpha N acetylgalactosaminidase	0.0112	0.5087	0.5592
Leishmania major	cytochrome p450-like protein	0.0027	0.0822	0.6095
Brugia malayi	Cytochrome P450 family protein	0.0027	0.0822	0.0845
Loa Loa (eye worm)	hypothetical protein	0.0071	0.3032	0.3116
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0071	0.3032	1
Mycobacterium ulcerans	beta-lactamase	0.0033	0.1095	0.2657
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0071	0.3032	0.5758
Echinococcus granulosus	peptidase Clp S14 family	0.0047	0.1796	0.1974
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0025	0.068	0.1081
Onchocerca volvulus		0.0033	0.1095	0.1126
Trypanosoma brucei	cytochrome P450, putative	0.0027	0.0822	0.6095
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0071	0.3032	1
Echinococcus granulosus	Polycystic kidney disease protein	0.0022	0.053	0.0582
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0112	0.5087	0.5592
Schistosoma mansoni	ap endonuclease	0.0019	0.0395	0.0434
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0033	0.1095	0.2657
Trypanosoma cruzi	hypothetical protein, conserved	0.0033	0.1095	1
Plasmodium vivax	multidomain scavenger receptor, putative	0.0022	0.053	0.0512
Trichomonas vaginalis	D-aminoacylase, putative	0.0033	0.1095	0.2492
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0047	0.1796	0.1459
Onchocerca volvulus		0.0022	0.053	0.0544
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0033	0.1095	0.1204
Loa Loa (eye worm)	hypothetical protein	0.0204	0.9729	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0071	0.3032	0.5758
Echinococcus granulosus	beta LACTamase domain containing family member	0.0033	0.1095	0.1204
Brugia malayi	Melibiase family protein	0.0075	0.3207	0.3296
Trypanosoma cruzi	hypothetical protein, conserved	0.0033	0.1095	1
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0025	0.068	0.1081
Plasmodium falciparum	LCCL domain-containing protein	0.0022	0.053	0.0512
Trichomonas vaginalis	esterase, putative	0.0033	0.1095	0.2492
Mycobacterium ulcerans	hypothetical protein	0.0033	0.1095	0.2657
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0112	0.5087	0.5592
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0047	0.1796	0.1974
Echinococcus multilocularis	geminin	0.0191	0.9098	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0395	0.0406
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0395	0.0434
Toxoplasma gondii	exonuclease III APE	0.0019	0.0395	0.0315
Echinococcus granulosus	Alpha N acetylgalactosaminidase	0.0112	0.5087	0.5592
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0071	0.3032	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0033	0.1095	0.1126
Mycobacterium tuberculosis	Conserved protein	0.0033	0.1095	0.073
Echinococcus multilocularis	Glycoside hydrolase, family 27	0.0112	0.5087	0.5592
Onchocerca volvulus		0.0033	0.1095	0.1126
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0395	0.0406
Schistosoma mansoni	loxhd1	0.0022	0.053	0.0582
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0071	0.3032	1
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0047	0.1796	0.1459
Loa Loa (eye worm)	beta-lactamase	0.0033	0.1095	0.1126
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0033	0.1095	0.073
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0071	0.3032	0.3333
Brugia malayi	Cytochrome P450 family protein	0.0027	0.0822	0.0845
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0112	0.5087	0.5592
Mycobacterium tuberculosis	Probable esterase LipL	0.0033	0.1095	0.073
Loa Loa (eye worm)	CYP4Cod1	0.0027	0.0822	0.0845
Schistosoma mansoni	peptidase Clp (S14 family)	0.0071	0.3032	0.3333
Echinococcus multilocularis	RUN	0.0022	0.053	0.0582
Schistosoma mansoni	lipoxygenase	0.0022	0.053	0.0582
Loa Loa (eye worm)	cytochrome P450 family protein	0.0027	0.0822	0.0845
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.006	0.2485	0.2732
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0395	0.5
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1095	0.1126
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0071	0.3032	1
Schistosoma mansoni	ap endonuclease	0.0019	0.0395	0.0434
Loa Loa (eye worm)	doublecortin family protein	0.0022	0.053	0.0544
Onchocerca volvulus		0.0033	0.1095	0.1126
Mycobacterium tuberculosis	Conserved protein	0.0033	0.1095	0.073
Brugia malayi	Doublecortin family protein	0.0022	0.053	0.0544
Trypanosoma brucei	hypothetical protein, conserved	0.0033	0.1095	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0033	0.1095	0.1126
Brugia malayi	beta-lactamase family protein	0.0033	0.1095	0.1126
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0022	0.053	0.0582
Toxoplasma gondii	hypothetical protein	0.0025	0.068	0.0903
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0425	0.0437
Loa Loa (eye worm)	cytochrome P450 family protein	0.0027	0.0822	0.0845
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0071	0.3032	0.3333
Brugia malayi	beta-lactamase family protein	0.0033	0.1095	0.1126
Trichomonas vaginalis	D-aminoacylase, putative	0.0033	0.1095	0.2492
Mycobacterium tuberculosis	Probable lipase LipE	0.0033	0.1095	0.073
Echinococcus granulosus	lipoxygenase domain containing protein	0.0022	0.053	0.0582
Brugia malayi	Probable ClpP-like protease	0.0071	0.3032	0.3116

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 107 uM	Displacement of [125I]GVIA from Cav2.2 channel in rat brain by scintillation counting	ChEMBL.	19683451

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: CHEMBL593318

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1087986