TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 916.11 | Formula: C50H69N5O11
H donors: 1 H acceptors: 6 LogP: 7.53 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O/C=C\Cc2cncnc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](/C(=N\OC/C=C/c2cnc3c(c2)cccc3)/[C@@H]([C@@H]2[C@]1(C)OC(=O)O2)C)C)(C)OC
InChi: 1S/C50H69N5O11/c1-12-40-50(8)45(65-48(58)66-50)32(4)41(54-61-22-16-17-35-24-37-19-13-14-20-38(37)53-28-35)30(2)25-49(7,59-11)44(64-47-42(56)39(55(9)10)23-31(3)62-47)33(5)43(34(6)46(57)63-40)60-21-15-18-36-26-51-29-52-27-36/h13-17,19-21,24,26-34,39-40,42-45,47,56H,12,18,22-23,25H2,1-11H3/b17-16+,21-15-,54-41+/t30-,31-,32+,33+,34-,39+,40-,42-,43+,44-,45-,47+,49-,50-/m1/s1
InChiKey: KZUSOUMMPNHSFQ-YQYFCNIQSA-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
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.753	1
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0093	0.753	1
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0093	0.753	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.465	0.465
Plasmodium falciparum	thioredoxin reductase	0.0037	0.2288	1
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.753	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0094	0.7665	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0037	0.2288	0.2985
Brugia malayi	RNA binding protein	0.0062	0.465	0.6175
Echinococcus granulosus	thioredoxin glutathione reductase	0.0038	0.2335	0.3101
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0085	0.6774	0.8837
Mycobacterium tuberculosis	Probable dehydrogenase	0.0085	0.6774	0.8837
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.465	0.465
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.753	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.465	0.4506
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.465	0.6175
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0093	0.753	1
Brugia malayi	serine/threonine-protein kinase plk-2	0.0093	0.753	1
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.4407	0.4407
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0085	0.6774	0.8837
Trypanosoma brucei	trypanothione reductase	0.0037	0.2288	0.3039
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.006	0.4407	0.575
Trypanosoma cruzi	trypanothione reductase, putative	0.0037	0.2288	0.3039
Schistosoma mansoni	serine/threonine protein kinase	0.0093	0.753	0.753
Plasmodium vivax	thioredoxin reductase, putative	0.0037	0.2288	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.006	0.4407	0.5853
Loa Loa (eye worm)	RNA binding protein	0.0062	0.465	0.4506
Trypanosoma cruzi	polo-like protein kinase, putative	0.0093	0.753	1
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.753	1
Trypanosoma brucei	polo-like protein kinase	0.0093	0.753	1
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.753	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0085	0.6774	0.8837
Trypanosoma cruzi	polo-like protein kinase, putative	0.0093	0.753	1
Mycobacterium tuberculosis	Probable reductase	0.0085	0.6774	0.8837
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.3115	0.4137
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.753	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.4407	1
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.3115	0.4137
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.006	0.4407	0.5853
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0094	0.7665	1
Leishmania major	trypanothione reductase	0.0037	0.2288	0.3039
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0093	0.753	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.465	0.465
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.4407	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.465	0.465
Schistosoma mansoni	kinase	0.0047	0.323	0.323
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0093	0.753	0.5
Brugia malayi	TAR-binding protein	0.0062	0.465	0.6175
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0038	0.2335	0.3101
Mycobacterium tuberculosis	Probable oxidoreductase	0.0094	0.7665	1
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0093	0.753	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.465	0.465
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.465	0.4506
Brugia malayi	glutathione reductase	0.0037	0.2288	0.3039
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.4407	0.4407
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.753	1
Echinococcus granulosus	tar DNA binding protein	0.0062	0.465	0.6175
Brugia malayi	Thioredoxin reductase	0.0037	0.2288	0.3039
Plasmodium falciparum	glutathione reductase	0.0037	0.2288	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0085	0.6774	0.8837
Toxoplasma gondii	thioredoxin reductase	0.0037	0.2288	0.5192
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.4407	1
Plasmodium vivax	glutathione reductase, putative	0.0037	0.2288	1
Toxoplasma gondii	aldehyde dehydrogenase	0.006	0.4407	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.006	0.4407	0.5853
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0094	0.7665	1
Giardia lamblia	Kinase, PLK	0.0093	0.753	1
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.465	0.6175

Activities

No activities found for this compound.

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: CHEMBL2336793

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1730559