TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 297.194 | Formula: C16H27NO4
H donors: 4 H acceptors: 4 LogP: 0.71 Rotable bonds: 10
Rule of 5 violations (Lipinski): 0
SMILES: O=C(NCC(O)(C)C)/C=C/CC/C=C/C=C/[C@@H]([C@@H](O)C)O
InChi: InChI=1S/C16H27NO4/c1-13(18)14(19)10-8-6-4-5-7-9-11-15(20)17-12-16(2,3)21/h4,6,8-11,13-14,18-19,21H,5,7,12H2,1-3H3,(H,17,20)/b6-4+,10-8+,11-9+/t13-,14-/m0/s1
InChiKey: XZFVWEROJZOTMT-KZWWLUGGSA-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
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0009	0.0009
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0115	0.0115
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0688	1	1
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0016	0.0009	0.0009
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0117	0.1516	0.1516
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0033	0.0256	0.1003
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0115	0.4314
Echinococcus granulosus	pyruvate kinase	0.0033	0.0256	0.0256
Plasmodium falciparum	pyruvate kinase 2	0.0017	0.0019	0.0019
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0115	0.0115
Echinococcus multilocularis	pyruvate kinase	0.0017	0.0019	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0146	0.1946	0.1946
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0115	0.0115
Plasmodium vivax	glutathione reductase, putative	0.0046	0.0459	0.0459
Loa Loa (eye worm)	pyruvate kinase	0.0033	0.0256	0.0256
Echinococcus multilocularis	geminin	0.0166	0.2238	0.2238
Giardia lamblia	Pyruvate kinase	0.0033	0.0256	0.0247
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0028	0.0783
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0009	0.0009
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0115	0.4314
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0009	0.0009
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0033	0.0256	0.0256
Plasmodium falciparum	acyl-CoA synthetase	0.0017	0.0028	0.0028
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0688	1	1
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0016	0.0009	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0115	0.0115
Entamoeba histolytica	hypothetical protein	0.0035	0.0294	0.0187
Echinococcus granulosus	pyruvate kinase	0.0017	0.0019	0.0019
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0016	0.0009	0.0009
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0016	0.0009	0.0009
Echinococcus granulosus	thioredoxin glutathione reductase	0.0046	0.0459	0.0459
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0028	0.0028
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0115	0.0115
Trypanosoma cruzi	trypanothione reductase, putative	0.0016	0.0009	0.0009
Trypanosoma brucei	pyruvate kinase 1	0.0033	0.0256	0.0256
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0009	0.0009
Toxoplasma gondii	pyruvate kinase PyK1	0.0033	0.0256	0.0256
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0688	1	1
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0033	0.0256	0.0256
Trypanosoma cruzi	trypanothione reductase, putative	0.0046	0.0459	0.0459
Onchocerca volvulus		0.0148	0.1971	0.1877
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0115	0.4314
Schistosoma mansoni	serine/threonine protein kinase	0.0209	0.2884	0.2884
Echinococcus multilocularis	pyruvate kinase	0.0033	0.0256	0.0256
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0688	1	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0115	0.0007
Leishmania major	pyruvate kinase	0.0033	0.0256	0.0256
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0688	1	1
Schistosoma mansoni	pyruvate kinase	0.0017	0.0019	0.0019
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0106	0.1341	0.1341
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0115	0.4314
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0115	0.0115
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0016	0.0009	0.0009
Schistosoma mansoni	hypothetical protein	0.0166	0.2238	0.2238
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0028	0.0028
Loa Loa (eye worm)	thioredoxin reductase	0.0046	0.0459	0.0459
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0016	0.0009	0.0009
Brugia malayi	hypothetical protein	0.0035	0.0294	0.0294
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0294	0.0294
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.0115	0.0007
Toxoplasma gondii	pyruvate kinase PyKII	0.0017	0.0019	0.0019
Echinococcus multilocularis	pyruvate kinase	0.0026	0.0153	0.0153
Plasmodium vivax	acyl-CoA synthetase, putative	0.0017	0.0028	0.0028
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0016	0.0009	0.0009
Leishmania major	pyruvate kinase	0.0033	0.0256	0.0256
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0256	0.0256
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0016	0.0009	0.0009
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0016	0.0009	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0146	0.1946	0.1946
Schistosoma mansoni	pyruvate kinase	0.0033	0.0256	0.0256
Loa Loa (eye worm)	pyruvate kinase	0.0033	0.0256	0.0256
Giardia lamblia	Pyruvate kinase	0.0017	0.0019	0.0011
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0014	0.0014
Plasmodium falciparum	pyruvate kinase	0.0033	0.0256	0.0256
Entamoeba histolytica	hypothetical protein	0.0035	0.0294	0.0187
Mycobacterium tuberculosis	Probable oxidoreductase	0.0117	0.1516	0.1516
Plasmodium vivax	pyruvate kinase 2, putative	0.0017	0.0019	0.0019
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0033	0.0256	0.0256
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0028	0.0028
Loa Loa (eye worm)	hypothetical protein	0.0148	0.1971	0.1971
Loa Loa (eye worm)	pyruvate kinase-PB	0.0023	0.0109	0.0109
Echinococcus multilocularis	pyruvate kinase	0.0017	0.0019	0.0019
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0106	0.1341	0.1341
Plasmodium vivax	thioredoxin reductase, putative	0.0046	0.0459	0.0459
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0294	0.0294
Trichomonas vaginalis	pyruvate kinase, putative	0.0033	0.0256	0.0247
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0688	1	1
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0688	1	1
Plasmodium vivax	pyruvate kinase, putative	0.0033	0.0256	0.0256
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0028	0.0028
Toxoplasma gondii	thioredoxin reductase	0.0046	0.0459	0.0459
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0016	0.0009	0.0009
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0115	0.0115
Entamoeba histolytica	hypothetical protein	0.0035	0.0294	0.0187
Leishmania major	trypanothione reductase	0.0046	0.0459	0.0459
Trypanosoma brucei	trypanothione reductase	0.0046	0.0459	0.0459
Loa Loa (eye worm)	glutathione reductase	0.0046	0.0459	0.0459
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0115	0.0007
Echinococcus granulosus	pyruvate kinase	0.0017	0.0019	0.0019
Leishmania major	eukaryotic initiation factor 4a, putative	0.0688	1	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0016	0.0009	0.0009
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0028	0.0028
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0016	0.0009	0.0009
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0046	0.0459	0.0459
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0688	1	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0009	0.0009
Schistosoma mansoni	hypothetical protein	0.0035	0.0294	0.0294
Echinococcus multilocularis	muscleblind protein	0.0146	0.1946	0.1946
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0688	1	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0688	1	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0117	0.1516	0.1516
Echinococcus multilocularis	pyruvate kinase	0.0017	0.0019	0.0019
Brugia malayi	glutathione reductase	0.0046	0.0459	0.0459
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0106	0.1341	0.1341
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0688	1	1
Entamoeba histolytica	hypothetical protein	0.0035	0.0294	0.0187
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0014	0.0014
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0688	1	1
Mycobacterium tuberculosis	Probable reductase	0.0106	0.1341	0.1341
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0016	0.0009	0.0009
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0117	0.1516	1
Trichomonas vaginalis	pyruvate kinase, putative	0.0033	0.0256	0.0247
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0016	0.0009	0.0009
Mycobacterium ulcerans	pyruvate kinase	0.0033	0.0256	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0115	0.0115
Plasmodium falciparum	glutathione reductase	0.0016	0.0009	0.0009
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0115	0.4314
Schistosoma mansoni	hypothetical protein	0.0166	0.2238	0.2238
Onchocerca volvulus	Pyruvate kinase homolog	0.0033	0.0256	0.0142
Loa Loa (eye worm)	pyruvate kinase	0.0033	0.0256	0.0256
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0109	0.0109
Echinococcus multilocularis	muscleblind protein 1	0.0146	0.1946	0.1946
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0294	0.0294
Echinococcus granulosus	pyruvate kinase	0.0033	0.0256	0.0256
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0016	0.0009	0.5
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0115	0.4314
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0115	0.0115
Echinococcus granulosus	pyruvate kinase	0.0017	0.0019	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0115	0.0115
Loa Loa (eye worm)	hypothetical protein	0.0688	1	1
Schistosoma mansoni	pyruvate kinase	0.0033	0.0256	0.0256
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0016	0.0009	0.0009
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0688	1	1
Plasmodium vivax	RNA helicase-1, putative	0.0688	1	1
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0688	1	1
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0016	0.0009	0.0009
Plasmodium falciparum	thioredoxin reductase	0.0046	0.0459	0.0459
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0688	1	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0016	0.0009	0.0009
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0115	0.4314
Plasmodium falciparum	glutathione reductase	0.0046	0.0459	0.0459
Toxoplasma gondii	NADPH-glutathione reductase	0.0016	0.0009	0.0009
Echinococcus multilocularis	pyruvate kinase	0.0033	0.0256	0.0256
Brugia malayi	hypothetical protein	0.0148	0.1971	0.1971
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0016	0.0009	0.0009
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0216	0.2975	0.2975
Brugia malayi	Muscleblind-like protein	0.0146	0.1946	0.1946
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0033	0.0256	0.0256
Leishmania major	eukaryotic initiation factor 4a, putative	0.0688	1	1
Mycobacterium tuberculosis	Probable dehydrogenase	0.0106	0.1341	0.1341
Echinococcus granulosus	muscleblind protein	0.0146	0.1946	0.1946
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0688	1	1
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0106	0.1341	0.8749
Onchocerca volvulus	Pyruvate kinase homolog	0.0033	0.0256	0.0142
Plasmodium falciparum	thioredoxin reductase	0.0016	0.0009	0.0009
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0046	0.0459	0.0459
Trypanosoma brucei	pyruvate kinase 1, putative	0.0033	0.0256	0.0256
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0017	0.0028	0.0783
Echinococcus granulosus	geminin	0.0166	0.2238	0.2238
Treponema pallidum	ATP-dependent RNA helicase	0.0688	1	1
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0688	1	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0016	0.0009	0.0009
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0688	1	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0014	0.0014
Onchocerca volvulus	Pyruvate kinase homolog	0.0033	0.0256	0.0142
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0028	0.0028
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0106	0.1341	0.1341
Chlamydia trachomatis	pyruvate kinase	0.0033	0.0256	1
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0115	0.0115
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0016	0.0009	0.0009
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0115	0.4314
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0016	0.0009	0.0009
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0014	0.0014
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0016	0.0009	0.5
Brugia malayi	Thioredoxin reductase	0.0046	0.0459	0.0459
Echinococcus granulosus	mitogen-activated protein kinase kinase kinase 9	0.0216	0.2975	0.2975
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0033	0.0256	0.0256

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 12 uM	Activation of PPAR (unknown origin) transactivation expressed in human HepG2 cells assessed as increase in transcriptional activity after 20 hrs by PPRE-luciferase reporter gene assay	ChEMBL.	26707398

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: CHEMBL3754654

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 2188018