TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 468.456 | Formula: C24H24N2O8
H donors: 6 H acceptors: 8 LogP: 0.58 Rotable bonds: 2
Rule of 5 violations (Lipinski): 2
SMILES: C#Cc1ccc2c(c1O)C(=O)C1=C(O)[C@]3(C([C@H](C1[C@H]2C)O)[C@H](N(C)C)C(=O)C(=C3O)C(=O)N)O
InChi: 1S/C24H24N2O8/c1-5-9-6-7-10-8(2)11-13(18(28)12(10)17(9)27)21(31)24(34)15(19(11)29)16(26(3)4)20(30)14(22(24)32)23(25)33/h1,6-8,11,15-16,19,27,29,31-32,34H,2-4H3,(H2,25,33)/t8-,11?,15?,16-,19-,24-/m0/s1
InChiKey: MMCYEQQHYMIKMD-FFJFMVILSA-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
Echinococcus granulosus	high affinity cAMP specific 3'5' cyclic	0.0044	0.0448	0.0448
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0044	0.0459	0.0045
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase R153.1, putative	0.0318	0.8676	1
Schistosoma mansoni	high-affinity cgmp-specific 35-cyclic phosphodiesterase	0.0044	0.0448	0.0448
Giardia lamblia	CAMP-specific 3,5-cyclic phosphodiesterase 4B	0.0362	1	1
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0044	0.0448	0.0448
Schistosoma mansoni	camp/cgmp cyclic nucleotide phosphodiesterase	0.0044	0.0448	0.0448
Plasmodium falciparum	glutathione reductase	0.0044	0.0459	0.0045
Trypanosoma cruzi	trypanothione reductase, putative	0.0128	0.2977	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0044	0.0459	0.0045
Toxoplasma gondii	NADPH-glutathione reductase	0.0044	0.0459	0.0459
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0044	0.0459	0.0045
Schistosoma mansoni	high-affinity cgmp-specific 35-cyclic phosphodiesterase	0.0044	0.0448	0.0448
Trichomonas vaginalis	glutathione reductase, putative	0.0044	0.0459	0.002
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0044	0.0459	0.0045
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase R153.1, putative	0.0044	0.0448	0.0516
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0044	0.0459	0.0045
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0044	0.0459	0.5
Trichomonas vaginalis	mercuric reductase, putative	0.0044	0.0459	0.002
Trypanosoma cruzi	trypanothione reductase, putative	0.0044	0.0459	0.0045
Echinococcus multilocularis	cAMP and cAMP inhibited cGMP 3',5' cyclic	0.0044	0.0448	0.0448
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0044	0.0448	0.0448
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0044	0.0459	0.0459
Schistosoma mansoni	calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase	0.0044	0.0448	0.0448
Trypanosoma brucei	trypanothione reductase	0.0128	0.2977	1
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0044	0.0459	0.0045
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0318	0.8676	0.8676
Plasmodium vivax	cyclic nucleotide phosphodiesterase, putative	0.0044	0.0448	0.1504
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0044	0.0459	0.0045
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0044	0.0459	0.0012
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0044	0.0448	0.0448
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0044	0.0459	0.5
Loa Loa (eye worm)	glutathione reductase	0.0128	0.2977	0.2977
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0044	0.0448	0.0448
Echinococcus granulosus	calcium:calmodulin dependent 3'5' cyclic	0.0044	0.0448	0.0448
Schistosoma mansoni	high-affinity cgmp-specific 35-cyclic phosphodiesterase	0.0044	0.0448	0.0448
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0044	0.0448	0.0448
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0044	0.0448	0.0448
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0044	0.0448	0.0448
Plasmodium vivax	3',5'-cyclic nucleotide phosphodiesterase, putative	0.0044	0.0448	0.1504
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0044	0.0448	0.0448
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0044	0.0459	0.5
Plasmodium vivax	glutathione reductase, putative	0.0128	0.2977	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0448	0.0448
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0044	0.0459	0.0045
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0044	0.0448	0.0448
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0044	0.0459	0.0459
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0362	1	1
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0044	0.0448	0.0448
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0044	0.0448	0.0448
Echinococcus granulosus	dual 3'5' cyclic AMP and GMP phosphodiesterase	0.0044	0.0448	0.0448
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0044	0.0459	0.0045
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative	0.0044	0.0448	0.0516
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0044	0.0448	0.0448
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0044	0.0459	0.1543
Echinococcus multilocularis	high affinity cAMP specific 3',5' cyclic	0.0044	0.0448	0.0448
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0044	0.0448	0.0448
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0033	0.0105	0.0121
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0044	0.0459	0.0459
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0448	0.0448
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0044	0.0459	0.0045
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0362	1	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0044	0.0459	0.0045
Echinococcus granulosus	high affinity cgmp specific 3' 5' cyclic	0.0044	0.0448	0.0448
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0044	0.0459	0.0045
Brugia malayi	Pre-SET motif family protein	0.0203	0.5231	0.6029
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0362	1	1
Loa Loa (eye worm)	calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase	0.0044	0.0448	0.0448
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0128	0.2977	1
Echinococcus multilocularis	cAMP specific 3',5' cyclic phosphodiesterase	0.0318	0.8676	0.8676
Loa Loa (eye worm)	thioredoxin reductase	0.0128	0.2977	0.2977
Plasmodium vivax	phosphodiesterase gamma, putative	0.0044	0.0448	0.1504
Loa Loa (eye worm)	hypothetical protein	0.0362	1	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0044	0.0459	0.0045
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0044	0.0459	0.5
Plasmodium falciparum	thioredoxin reductase	0.0128	0.2977	1
Toxoplasma gondii	thioredoxin reductase	0.0128	0.2977	0.2977
Echinococcus granulosus	calcium:calmodulin dependent 3'5' cyclic	0.0044	0.0448	0.0448
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0044	0.0448	0.0516
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0044	0.0459	0.0045
Brugia malayi	Thioredoxin reductase	0.0128	0.2977	0.3431
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0203	0.5231	0.5231
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0044	0.0448	0.0448
Brugia malayi	Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative	0.0044	0.0448	0.0516
Schistosoma mansoni	camp-specific 35-cyclic phosphodiesterase	0.0044	0.0448	0.0448
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0044	0.0459	0.0045
Echinococcus multilocularis	calcium:calmodulin dependent 3',5' cyclic	0.0044	0.0448	0.0448
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0044	0.0448	0.0448
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0044	0.0448	0.0448
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0044	0.0459	0.0459
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0044	0.0448	0.0448
Plasmodium falciparum	glutathione reductase	0.0128	0.2977	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0448	0.0448
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0044	0.0448	0.0516
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0044	0.0459	0.0529
Plasmodium falciparum	thioredoxin reductase	0.0044	0.0459	0.0045
Echinococcus multilocularis	dual 3',5' cyclic AMP and GMP phosphodiesterase	0.0044	0.0448	0.0448
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0128	0.2977	0.2977
Leishmania major	trypanothione reductase	0.0128	0.2977	1
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0044	0.0448	0.0516
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0044	0.0459	0.1543
Echinococcus granulosus	thioredoxin glutathione reductase	0.0128	0.2977	0.2977
Echinococcus granulosus	cAMP specific 3'5' cyclic phosphodiesterase	0.0362	1	1
Echinococcus granulosus	cAMP and cAMP inhibited cGMP 3'5' cyclic	0.0044	0.0448	0.0448
Onchocerca volvulus		0.0231	0.6074	1
Treponema pallidum	NADH oxidase	0.0044	0.0459	0.5
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0033	0.0105	0.0121
Schistosoma mansoni	camp-specific cyclic nucleotide phosphodiesterase	0.0044	0.0448	0.0448
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0044	0.0459	0.0045
Echinococcus multilocularis	high affinity cgmp specific 3' 5' cyclic	0.0044	0.0448	0.0448
Loa Loa (eye worm)	cyclic AMP specific phosphodiesterase PDE4D5A	0.0318	0.8676	0.8676
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0362	1	1
Echinococcus multilocularis	calcium:calmodulin dependent 3',5' cyclic	0.0044	0.0448	0.0448
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0044	0.0459	0.0045
Loa Loa (eye worm)	PDE1B protein	0.0044	0.0448	0.0448
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0044	0.0448	0.0448
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0044	0.0459	0.5
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0044	0.0459	0.5
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0044	0.0459	0.5
Brugia malayi	glutathione reductase	0.0128	0.2977	0.3431
Trichomonas vaginalis	set domain proteins, putative	0.0231	0.6074	1
Schistosoma mansoni	cgmp-dependent 35-cyclic phosphodiesterase	0.0044	0.0448	0.0448
Plasmodium vivax	3',5'-cyclic nucleotide phosphodiesterase, putative	0.0044	0.0448	0.1504
Plasmodium vivax	thioredoxin reductase, putative	0.0128	0.2977	1
Toxoplasma gondii	3'5'-cyclic nucleotide phosphodiesterase domain-containing protein	0.0044	0.0448	0.0448
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0044	0.0459	0.0045

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 0.39 ug ml-1	Minimum inhibition concentration of the compound against Methicillin resistant S. aureus	ChEMBL.	12127528
MIC (functional)	= 0.78 ug ml-1	Minimum inhibition concentration of the compound against E. faecalis	ChEMBL.	12127528
MIC (functional)	= 1.56 ug ml-1	Minimum inhibition concentration of the compound against S. aureus	ChEMBL.	12127528

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: CHEMBL69382

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 112478