TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 408.532 | Formula: C22H36N2O5
H donors: 3 H acceptors: 4 LogP: 3.53 Rotable bonds: 16
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCNC(=O)CC(=O)NC1C2CCC(C1C/C=C/CCCC(=O)O)O2
InChi: 1S/C22H36N2O5/c1-2-3-4-9-14-23-19(25)15-20(26)24-22-16(17-12-13-18(22)29-17)10-7-5-6-8-11-21(27)28/h5,7,16-18,22H,2-4,6,8-15H2,1H3,(H,23,25)(H,24,26)(H,27,28)/b7-5+
InChiKey: VWZYGNQGQIOGPD-FNORWQNLSA-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
Brugia malayi	Thioredoxin reductase	0.0056	0.0334	0.0714
Trypanosoma cruzi	hypothetical protein, conserved	0.0081	0.0677	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0063	0.0422	0.0301
Echinococcus granulosus	chromobox protein 1	0.0083	0.0714	0.0597
Brugia malayi	beta-lactamase family protein	0.0081	0.0677	0.1569
Loa Loa (eye worm)	hypothetical protein	0.0501	0.6663	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0081	0.0677	0.0821
Mycobacterium tuberculosis	Probable lipase LipE	0.0081	0.0677	0.0821
Mycobacterium leprae	Probable lipase LipE	0.0081	0.0677	0.0845
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0349	0.4499	1
Plasmodium vivax	hypothetical protein, conserved	0.0081	0.0677	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0143	0.1568	0.2143
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0515	0.6861	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.005	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0677	0.0952
Loa Loa (eye worm)	glutathione reductase	0.0056	0.0334	0.0433
Schistosoma mansoni	NAD dehydrogenase	0.0042	0.0125	0.0078
Echinococcus granulosus	geminin	0.0202	0.2411	0.2315
Schistosoma mansoni	hypothetical protein	0.0202	0.2411	0.2375
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0065	0.0451	0.05
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0081	0.0677	0.0845
Brugia malayi	jmjC domain containing protein	0.0063	0.0422	0.0934
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0129	0.1364	0.1839
Trichomonas vaginalis	D-aminoacylase, putative	0.0081	0.0677	0.1506
Mycobacterium leprae	conserved hypothetical protein	0.0081	0.0677	0.0845
Mycobacterium tuberculosis	Probable esterase LipL	0.0081	0.0677	0.0821
Leishmania major	trypanothione reductase	0.0056	0.0334	0.3785
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0129	0.1364	0.1895
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0081	0.0677	0.0821
Brugia malayi	cDNA sequence BC016226	0.0042	0.0125	0.0193
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0171	0.1957	0.2721
Brugia malayi	jmjC domain containing protein	0.0063	0.0422	0.0934
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0063	0.0422	0.0377
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.0287	0.0596
Onchocerca volvulus	Putative fad oxidoreductase	0.0042	0.0125	0.0554
Entamoeba histolytica	NAD(FAD)-dependent dehydrogenase, putative	0.0047	0.0198	0.0169
Echinococcus multilocularis	chromobox protein 1	0.0083	0.0714	0.0597
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.0287	0.0362
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0171	0.1957	0.2803
Echinococcus granulosus	lysine specific demethylase 5A	0.0063	0.0422	0.0301
Trypanosoma brucei	trypanothione reductase	0.0056	0.0334	0.3785
Echinococcus granulosus	muscleblind protein	0.0319	0.4064	0.3989
Trichomonas vaginalis	penicillin-binding protein, putative	0.0081	0.0677	0.1506
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0129	0.1364	0.1839
Echinococcus granulosus	beta LACTamase domain containing family member	0.0081	0.0677	0.056
Trichomonas vaginalis	chromobox protein, putative	0.005	0.0244	0.0543
Brugia malayi	glutathione reductase	0.0056	0.0334	0.0714
Mycobacterium tuberculosis	Probable reductase	0.0129	0.1364	0.1839
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0065	0.0451	0.5909
Onchocerca volvulus	Dimethylglycine dehydrogenase, mitochondrial homolog	0.0042	0.0125	0.0554
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0143	0.1568	0.2143
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0065	0.0451	0.05
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0129	0.1364	0.1839
Loa Loa (eye worm)	hypothetical protein	0.0131	0.1389	0.2028
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0677	0.0952
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0065	0.0451	0.0331
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.0451	0.0406
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0047	0.0194	0.1072
Loa Loa (eye worm)	beta-lactamase	0.0081	0.0677	0.0952
Mycobacterium tuberculosis	Conserved protein	0.0081	0.0677	0.0821
Trichomonas vaginalis	D-aminoacylase, putative	0.0081	0.0677	0.1506
Schistosoma mansoni	fad oxidoreductase	0.0042	0.0125	0.0078
Trypanosoma brucei	hypothetical protein, conserved	0.0081	0.0677	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.0287	0.0596
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0349	0.4499	1
Echinococcus multilocularis	geminin	0.0202	0.2411	0.2315
Echinococcus multilocularis	muscleblind protein	0.0319	0.4064	0.3989
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0677	0.0952
Loa Loa (eye worm)	hypothetical protein	0.0319	0.4064	0.6071
Mycobacterium ulcerans	hypothetical protein	0.0081	0.0677	0.0845
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0322	0.4107	0.6136
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0081	0.0677	0.056
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0056	0.0334	0.0212
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0065	0.0451	0.0331
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0349	0.4499	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0081	0.0677	0.1506
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0677	0.0952
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0287	0.0362
Schistosoma mansoni	microtubule-associated protein tau	0.0736	1	1
Echinococcus multilocularis	muscleblind protein 1	0.0319	0.4064	0.3989
Schistosoma mansoni	hypothetical protein	0.0202	0.2411	0.2375
Schistosoma mansoni	fad oxidoreductase	0.0042	0.0125	0.0078
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0349	0.4499	1
Leishmania major	hypothetical protein, conserved	0.0081	0.0677	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.0349	0.4499	1
Onchocerca volvulus	Huntingtin homolog	0.0131	0.1389	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0081	0.0677	0.1506
Brugia malayi	Heterochromatin protein 1	0.0083	0.0714	0.1661
Loa Loa (eye worm)	thioredoxin reductase	0.0056	0.0334	0.0433
Echinococcus multilocularis	lysine specific demethylase 5A	0.0063	0.0422	0.0301
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0349	0.4499	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0081	0.0677	0.0821
Trichomonas vaginalis	chromobox protein, putative	0.0083	0.0714	0.1588
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0125	0.0117
Echinococcus multilocularis	chromobox protein 1	0.0083	0.0714	0.0597
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0677	0.0952
Plasmodium falciparum	glutathione reductase	0.0056	0.0334	1
Plasmodium vivax	glutathione reductase, putative	0.0056	0.0334	0.3785
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0171	0.1957	0.2803
Mycobacterium ulcerans	D-amino acid oxidase Aao	0.0501	0.6663	1
Brugia malayi	chromobox protein homolog 3	0.0047	0.0194	0.0365
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0081	0.0677	0.1569
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0081	0.0677	0.0952
Brugia malayi	dimethylglycine dehydrogenase, mitochondrial precursor, putative	0.0042	0.0125	0.0193
Onchocerca volvulus	Huntingtin homolog	0.0131	0.1389	1
Trichomonas vaginalis	chromobox protein, putative	0.0083	0.0714	0.1588
Mycobacterium tuberculosis	Probable oxidoreductase	0.0143	0.1568	0.2143
Schistosoma mansoni	glycerol-3-phosphate dehydrogenase	0.0042	0.0125	0.0078
Brugia malayi	pyruvate dehydrogenase phosphatase regulatory subunit precursor	0.0042	0.0125	0.0193
Echinococcus granulosus	snurportin 1	0.0322	0.4107	0.4033
Plasmodium falciparum	thioredoxin reductase	0.0056	0.0334	1
Mycobacterium ulcerans	beta-lactamase	0.0081	0.0677	0.0845
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0081	0.0677	0.0633
Mycobacterium tuberculosis	Probable hydrolase	0.0081	0.0677	0.0821
Loa Loa (eye worm)	hypothetical protein	0.0319	0.4064	0.6071
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0063	0.0422	0.0301
Onchocerca volvulus	Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog	0.0042	0.0125	0.0554
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.0451	0.0406
Brugia malayi	beta-lactamase	0.0081	0.0677	0.1569
Schistosoma mansoni	ATP:guanidino kinase (Smc74)	0.0042	0.0125	0.0078
Echinococcus multilocularis	snurportin 1	0.0322	0.4107	0.4033
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0349	0.4499	1
Mycobacterium leprae	PROBABLE D-AMINO ACID OXIDASE AAO	0.0501	0.6663	1
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0194	0.0222
Onchocerca volvulus		0.0081	0.0677	0.4685
Mycobacterium tuberculosis	Probable dehydrogenase	0.0129	0.1364	0.1839
Trypanosoma cruzi	hypothetical protein, conserved	0.0081	0.0677	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0349	0.4499	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0143	0.1568	0.2208
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0129	0.1364	0.1839
Brugia malayi	RE18450p	0.0042	0.0125	0.0193
Echinococcus granulosus	chromobox protein 1	0.0083	0.0714	0.0597
Trypanosoma cruzi	trypanothione reductase, putative	0.0056	0.0334	0.3785
Trichomonas vaginalis	conserved hypothetical protein	0.0047	0.0194	0.0431
Schistosoma mansoni	hypothetical protein	0.0322	0.4107	0.4079
Schistosoma mansoni	d-amino acid oxidase	0.0501	0.6663	0.6648
Schistosoma mansoni	chromobox protein	0.0083	0.0714	0.067
Trichomonas vaginalis	conserved hypothetical protein	0.0047	0.0194	0.0431
Echinococcus granulosus	thioredoxin glutathione reductase	0.0056	0.0334	0.0212
Loa Loa (eye worm)	jmjC domain-containing protein	0.0063	0.0422	0.0567
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0081	0.0677	0.0821
Schistosoma mansoni	jumonji domain containing protein	0.0063	0.0422	0.0377
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0063	0.0422	0.0377
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0125	0.0117
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0065	0.0451	0.05
Treponema pallidum	fructose-bisphosphate aldolase	0.0349	0.4499	0.5
Toxoplasma gondii	thioredoxin reductase	0.0056	0.0334	0.3785
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0125	0.0117
Echinococcus multilocularis	microtubule associated protein 2	0.0736	1	1
Brugia malayi	Muscleblind-like protein	0.0319	0.4064	1
Brugia malayi	hypothetical protein	0.0131	0.1389	0.334
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0065	0.0451	0.0485
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0677	0.0952
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0081	0.0677	0.0633
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0349	0.4499	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0349	0.4499	1
Mycobacterium ulcerans	lipase LipD	0.0081	0.0677	0.0845
Loa Loa (eye worm)	hypothetical protein	0.0131	0.1389	0.2028
Mycobacterium tuberculosis	Probable D-amino acid oxidase Aao	0.046	0.6069	0.8824
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.005	0.0244	0.1449
Trichomonas vaginalis	esterase, putative	0.0081	0.0677	0.1506
Brugia malayi	RNA, U transporter 1	0.0086	0.0749	0.1748
Mycobacterium tuberculosis	Conserved protein	0.0081	0.0677	0.0821
Toxoplasma gondii	ABC1 family protein	0.0081	0.0677	1
Onchocerca volvulus		0.0081	0.0677	0.4685
Loa Loa (eye worm)	heterochromatin protein 1	0.0083	0.0714	0.1008
Mycobacterium ulcerans	esterase/lipase LipP	0.0081	0.0677	0.0845
Onchocerca volvulus		0.0081	0.0677	0.4685
Plasmodium vivax	thioredoxin reductase, putative	0.0056	0.0334	0.3785
Brugia malayi	beta-lactamase family protein	0.0081	0.0677	0.1569
Schistosoma mansoni	chromobox protein	0.0083	0.0714	0.067
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0349	0.4499	1
Trichomonas vaginalis	chromobox protein, putative	0.005	0.0244	0.0543
Toxoplasma gondii	aldehyde dehydrogenase	0.0065	0.0451	0.5909
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0056	0.0334	0.0311
Loa Loa (eye worm)	glycerol-3-phosphate dehydrogenase	0.0042	0.0125	0.0117
Mycobacterium tuberculosis	Conserved protein	0.0081	0.0677	0.0821
Chlamydia trachomatis	D-amino acid dehydrogenase	0.0042	0.0125	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
I50 (functional)	= 125 uM	Ability to inhibit platelet aggregation of human platelet-rich plasma (PRP) induced by 800 uM of AA-IPA (arachidonic acid)	ChEMBL.	2391688
IC50 (functional)	= 125 uM	Ability to inhibit platelet aggregation of human platelet-rich plasma (PRP) induced by 800 uM of AA-IPA (arachidonic acid)	ChEMBL.	2391688

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

No external resources registered for this compound

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 133057