TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 378.42 | Formula: C19H26N2O6
H donors: 3 H acceptors: 4 LogP: 1.7 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: CCCNC(=O)[C@@H](NC(=O)/C=C/c1ccc(c(c1)OC)OC)CCC(=O)O
InChi: 1S/C19H26N2O6/c1-4-11-20-19(25)14(7-10-18(23)24)21-17(22)9-6-13-5-8-15(26-2)16(12-13)27-3/h5-6,8-9,12,14H,4,7,10-11H2,1-3H3,(H,20,25)(H,21,22)(H,23,24)/b9-6+/t14-/m0/s1
InChiKey: KPRNDHLGDTYXNC-MRZGDXHCSA-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 brucei	DNA topoisomerase IA, putative	0.0508	0.0675	0.0734
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0024	0.0105
Mycobacterium leprae	Probable DNA topoisomerase I TopA (omega-protein) (relaxing enzyme) (untwisting enzyme) (swivelase) (type I DNA topoisomerase) (	0.0508	0.0675	0.1282
Treponema pallidum	DNA gyrase, subunit B (gyrB)	0.7108	1	1
Leishmania major	mitochondrial DNA topoisomerase II	0.4108	0.5762	1
Onchocerca volvulus		0.0508	0.0675	0.2926
Plasmodium falciparum	DNA gyrase subunit B	0.7108	1	1
Giardia lamblia	DNA topoisomerase II	0.1438	0.1989	1
Brugia malayi	DNA gyrase/topoisomerase IV, A subunit family protein	0.1661	0.2304	1
Brugia malayi	Pre-SET motif family protein	0.0219	0.0266	0.115
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0024	0.0098
Trichomonas vaginalis	prokaryotic DNA topoisomerase, putative	0.0508	0.0675	0.1983
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.4108	0.5762	1
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.1661	0.2304	1
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.0223	0.0272	0.047
Schistosoma mansoni	fatty acid binding protein	0.0034	0.0006	0.0019
Echinococcus granulosus	heat shock protein 90	0.0223	0.0272	0.1182
Brugia malayi	Lipocalin / cytosolic fatty-acid binding protein family protein	0.052	0.0692	0.2999
Trypanosoma cruzi	DNA topoisomerase IA, putative	0.0508	0.0675	0.0734
Schistosoma mansoni	pyruvate dehydrogenase	0.0223	0.0272	0.1176
Echinococcus multilocularis	heat shock protein	0.0223	0.0272	0.1176
Trypanosoma brucei	DNA topoisomerase II alpha, putative	0.1153	0.1586	0.2393
Entamoeba histolytica	DNA topoisomerase III, putative	0.0508	0.0675	0.1983
Plasmodium vivax	DNA gyrase subunit B, putative	0.7108	1	1
Schistosoma mansoni	prokaryotic DNA topoisomerase	0.0508	0.0675	0.2926
Trypanosoma cruzi	DNA topoisomerase IA, putative	0.0508	0.0675	0.0734
Schistosoma mansoni	endoplasmin	0.0223	0.0272	0.1176
Mycobacterium tuberculosis	DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase)	0.7108	1	1
Onchocerca volvulus	Putative DNA topoisomerase 2, mitochondrial	0.1661	0.2304	1
Trypanosoma brucei	DNA topoisomerase II beta, putative	0.1153	0.1586	0.2393
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.0223	0.0272	0.1176
Loa Loa (eye worm)	hypothetical protein	0.1153	0.1586	0.6882
Toxoplasma gondii	heat shock protein 90, putative	0.0223	0.0272	0.047
Plasmodium vivax	DNA topoisomerase 3, putative	0.0508	0.0675	0.0674
Brugia malayi	DNA topoisomerase III beta-1	0.0508	0.0675	0.2926
Chlamydia trachomatis	DNA topoisomerase I	0.0508	0.0675	0.0414
Echinococcus multilocularis	geminin	0.0351	0.0453	0.1961
Loa Loa (eye worm)	DNA topoisomerase III	0.0508	0.0675	0.2926
Brugia malayi	Endoplasmin precursor	0.0223	0.0272	0.1176
Trypanosoma brucei	DNA topoisomerase III, putative	0.0508	0.0675	0.0734
Toxoplasma gondii	DNA topoisomerase 2, putative	0.1661	0.2304	0.3997
Schistosoma mansoni	heat shock protein	0.0223	0.0272	0.1176
Echinococcus granulosus	geminin	0.0351	0.0453	0.1966
Trichomonas vaginalis	DNA topoisomerase II, putative	0.1661	0.2304	1
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.0223	0.0272	0.1176
Brugia malayi	DNA topoisomerase II, alpha isozyme	0.1661	0.2304	1
Trypanosoma cruzi	mitochondrial DNA topoisomerase II, putative	0.4108	0.5762	1
Giardia lamblia	DNA topoisomerase III	0.0508	0.0675	0.2347
Toxoplasma gondii	heat shock protein HSP90	0.0223	0.0272	0.047
Plasmodium vivax	endoplasmin, putative	0.0223	0.0272	0.0271
Onchocerca volvulus	DNA topoisomerase 2 homolog	0.1661	0.2304	1
Chlamydia trachomatis	DNA gyrase subunit B	0.4661	0.6542	0.6446
Brugia malayi	Probable DNA topoisomerase II	0.1661	0.2304	1
Trichomonas vaginalis	prokaryotic DNA topoisomerase, putative	0.0508	0.0675	0.1983
Echinococcus granulosus	Pyruvate dehydrogenase lipoamide kinase	0.0223	0.0272	0.1182
Giardia lamblia	DNA topoisomerase III	0.0508	0.0675	0.2347
Leishmania major	DNA topoisomerase III, putative	0.0508	0.0675	0.0734
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0024	0.0098
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0002	0.0007
Loa Loa (eye worm)	DNA topoisomerase III beta-1	0.0508	0.0675	0.2926
Echinococcus granulosus	heat shock protein	0.0223	0.0272	0.1182
Leishmania major	DNA topoisomerase ii	0.1153	0.1586	0.2393
Onchocerca volvulus		0.0249	0.0309	0.1335
Loa Loa (eye worm)	hypothetical protein	0.0223	0.0272	0.1176
Mycobacterium ulcerans	DNA gyrase subunit B	0.7108	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.0024	0.0098
Trypanosoma brucei	DNA topoisomerase III, putative	0.0508	0.0675	0.0734
Treponema pallidum	DNA topoisomerase I (topA)	0.0508	0.0675	0.0414
Loa Loa (eye worm)	endoplasmin	0.0223	0.0272	0.1176
Toxoplasma gondii	DNA topoisomerase family protein	0.0508	0.0675	0.1169
Brugia malayi	GRF zinc finger family protein	0.0508	0.0675	0.2926
Mycobacterium leprae	Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase)	0.2447	0.3415	1
Plasmodium falciparum	DNA topoisomerase 3, putative	0.0508	0.0675	0.0414
Echinococcus granulosus	fatty acid binding protein FABP2	0.0034	0.0006	0.0026
Echinococcus multilocularis	rho GTPase activating protein 20	0.0508	0.0675	0.2926
Entamoeba histolytica	DNA topoisomerase II, putative	0.1661	0.2304	1
Echinococcus granulosus	fatty acid binding protein FABP2	0.0034	0.0006	0.0026
Echinococcus multilocularis	DNA topoisomerase 3 beta 1	0.0508	0.0675	0.2926
Trypanosoma brucei	DNA topoisomerase ii	0.4108	0.5762	1
Schistosoma mansoni	DNA topoisomerase II	0.1661	0.2304	1
Wolbachia endosymbiont of Brugia malayi	topoisomerase IA, TopA	0.0508	0.0675	0.0414
Plasmodium vivax	heat shock protein 86, putative	0.0223	0.0272	0.0271
Brugia malayi	DNA topoisomerase III	0.0508	0.0675	0.2926
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.0024	0.0098
Echinococcus granulosus	DNA topoisomerase 3 alpha	0.0508	0.0675	0.2931
Echinococcus granulosus	DNA topoisomerase 2 alpha	0.1661	0.2304	1
Plasmodium vivax	DNA topoisomerase II, putative	0.1661	0.2304	0.2303
Plasmodium falciparum	DNA topoisomerase 2	0.1661	0.2304	0.2089
Schistosoma mansoni	hypothetical protein	0.0351	0.0453	0.1961
Entamoeba histolytica	DNA topoisomerase III, putative	0.0508	0.0675	0.1983
Echinococcus multilocularis	heat shock protein 90	0.0223	0.0272	0.1176
Mycobacterium ulcerans	DNA topoisomerase I	0.0508	0.0675	0.0414
Trypanosoma cruzi	DNA topoisomerase III, putative	0.0508	0.0675	0.0734
Echinococcus multilocularis	fatty acid binding protein FABP2	0.0034	0.0006	0.0019
Wolbachia endosymbiont of Brugia malayi	DNA gyrase, topoisomerase II, B subunit, GyrB	0.7108	1	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0219	0.0266	0.115
Loa Loa (eye worm)	lipocalin/cytosolic fatty-acid binding protein family protein	0.052	0.0692	0.2999
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0508	0.0675	0.1169
Schistosoma mansoni	endoplasmin	0.0223	0.0272	0.1176
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0024	0.0098
Trypanosoma cruzi	DNA topoisomerase II, putative	0.1153	0.1586	0.2393
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0024	0.0098
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0024	0.0105
Leishmania major	DNA topoisomerase 1A	0.0508	0.0675	0.0734
Schistosoma mansoni	prokaryotic DNA topoisomerase	0.0508	0.0675	0.2926
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.0223	0.0272	0.047
Leishmania major	DNA topoisomerase III, putative	0.0508	0.0675	0.0734
Echinococcus granulosus	DNA topoisomerase 3 beta 1	0.0508	0.0675	0.2931
Plasmodium vivax	hypothetical protein, conserved	0.0223	0.0272	0.0271
Loa Loa (eye worm)	heat shock protein 90	0.0223	0.0272	0.1176
Loa Loa (eye worm)	TOPoisomerase family member	0.1661	0.2304	1
Echinococcus multilocularis	DNA topoisomerase 2 alpha	0.1661	0.2304	1
Echinococcus multilocularis	fatty acid binding protein FABP2	0.0034	0.0006	0.0019
Trypanosoma cruzi	DNA topoisomerase II, putative	0.1153	0.1586	0.2393
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0024	0.0098
Schistosoma mansoni	hypothetical protein	0.0351	0.0453	0.1961
Trypanosoma cruzi	DNA topoisomerase III, putative	0.0508	0.0675	0.0734
Loa Loa (eye worm)	hypothetical protein	0.1153	0.1586	0.6882
Trypanosoma cruzi	DNA topoisomerase III, putative	0.0508	0.0675	0.0734
Brugia malayi	heat shock protein 90	0.0223	0.0272	0.1176
Trypanosoma cruzi	mitochondrial DNA topoisomerase II, putative	0.4108	0.5762	1
Schistosoma mansoni	fatty acid binding protein	0.0034	0.0006	0.0019
Schistosoma mansoni	heat shock protein	0.0223	0.0272	0.1176
Brugia malayi	kinase, mitochondrial precursor	0.0223	0.0272	0.1176
Trichomonas vaginalis	set domain proteins, putative	0.0249	0.0309	0.018

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 237.5 uM	Inhibition of pig kidney microsomal aminopeptidase N after 30 mins by UV-VIS spectrophotometry	ChEMBL.	19339187
IC50 (binding)	= 283.6 uM	Inhibition of MMP2	ChEMBL.	19339187

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: CHEMBL491651

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 991763