TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 801.923 | Formula: C40H59N5O12
H donors: 3 H acceptors: 10 LogP: 2.17 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)[C@@](C[C@H](C(=O)[C@@H]([C@@H]2[C@]1(C)OC(=O)N2CCCCn1nnc(c1)c1ccccn1)C)C)(C)OC
InChi: 1S/C40H59N5O12/c1-10-28-40(8)34(45(38(52)57-40)18-14-13-17-44-20-27(42-43-44)26-15-11-12-16-41-26)22(3)29(46)21(2)19-39(7,53-9)35(23(4)30(47)24(5)36(51)55-28)56-37-33(50)32(49)31(48)25(6)54-37/h11-12,15-16,20-25,28,31-35,37,48-50H,10,13-14,17-19H2,1-9H3/t21-,22+,23+,24-,25-,28-,31-,32+,33-,34-,35-,37+,39+,40-/m1/s1
InChiKey: WUNBMLFBBONWJC-CZPWLJPFSA-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
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0288	0.0945	0.1002
Loa Loa (eye worm)	hypothetical protein	0.0288	0.0945	0.1002
Brugia malayi	Nuclear hormone receptor-like 1	0.0152	0.0435	0.0461
Echinococcus multilocularis	nuclear receptor nhr 48	0.0136	0.0374	0.0424
Brugia malayi	ecdysteroid receptor	0.0288	0.0945	0.1002
Brugia malayi	nuclear hormone receptor family member odr-7	0.0136	0.0374	0.0396
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0435	0.0461
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0288	0.0945	0.1002
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0374	0.0396
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0136	0.0374	0.0396
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0288	0.0945	0.1002
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0374	0.0396
Brugia malayi	hypothetical protein	0.0152	0.0435	0.0461
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0152	0.0435	0.0461
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0039	0.0009	0.001
Brugia malayi	nuclear receptor NHR-67	0.0136	0.0374	0.0396
Brugia malayi	nuclear receptor NHR-88	0.0136	0.0374	0.0396
Loa Loa (eye worm)	hypothetical protein	0.0288	0.0945	0.1002
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0288	0.0945	0.1006
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0288	0.0945	0.1002
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0136	0.0374	0.0398
Echinococcus multilocularis	FTZ F1 alpha	0.0288	0.0945	0.1071
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0288	0.0945	0.1006
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0039	0.0009	0.5
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0136	0.0374	0.0396
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0288	0.0945	0.1071
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0288	0.0945	0.1002
Schistosoma mansoni	aldehyde dehydrogenase	0.0039	0.0009	0.001
Loa Loa (eye worm)	nuclear hormone receptor	0.0136	0.0374	0.0396
Loa Loa (eye worm)	hypothetical protein	0.0288	0.0945	0.1002
Schistosoma mansoni	nuclear hormone receptor	0.0136	0.0374	0.0398
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0288	0.0945	0.1002
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0374	0.0396
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0092	0.0211	0.0224
Brugia malayi	nuclear hormone receptor	0.0288	0.0945	0.1002
Brugia malayi	hypoxia-induced factor 1	0.0092	0.0211	0.0224
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0136	0.0374	0.0424
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0288	0.0945	0.1006
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0136	0.0374	0.0398
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0374	0.0396
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0288	0.0945	0.1006
Brugia malayi	orphan nuclear receptor NR2E1	0.0136	0.0374	0.0396
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0152	0.0435	0.0493
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0039	0.0009	0.001
Schistosoma mansoni	zinc finger protein	0.0136	0.0374	0.0398
Brugia malayi	Nuclear hormone receptor-like 1	0.0152	0.0435	0.0461
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0288	0.0945	0.1006
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0039	0.0009	0.5
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0435	0.0461
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0288	0.0945	0.1006
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0136	0.0374	0.0424
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0288	0.0945	0.1006
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0435	0.0461
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0136	0.0374	0.0398
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0288	0.0945	0.1006
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0374	0.0396
Schistosoma mansoni	nuclear receptor	0.0136	0.0374	0.0398
Schistosoma mansoni	nuclear receptor	0.0136	0.0374	0.0398
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0136	0.0374	0.0396
Brugia malayi	hypothetical protein	0.0152	0.0435	0.0461
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0288	0.0945	0.1002
Brugia malayi	nuclear hormone receptor	0.2549	0.9429	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0155	0.0445	1
Echinococcus granulosus	FTZ F1 alpha	0.0288	0.0945	0.1006
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0288	0.0945	0.1071
Echinococcus granulosus	thyroid hormone receptor alpha	0.0136	0.0374	0.0398
Brugia malayi	conserved hypotetical protein	0.0136	0.0374	0.0396
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0374	0.0396
Brugia malayi	photoreceptor-specific nuclear receptor	0.0288	0.0945	0.1002
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0039	0.0009	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0288	0.0945	0.1002
Brugia malayi	tailless protein	0.0136	0.0374	0.0396
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0288	0.0945	0.1002
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0152	0.0435	0.0463
Onchocerca volvulus	Protein ultraspiracle homolog	0.0288	0.0945	0.0593
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.2387	0.8822	1
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0374	0.0396
Brugia malayi	hypothetical protein	0.0136	0.0374	0.0396
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0039	0.0009	0.5
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.2549	0.9429	1
Loa Loa (eye worm)	hypothetical protein	0.01	0.024	0.0255
Schistosoma mansoni	RAR-like nuclear receptor	0.0288	0.0945	0.1006
Schistosoma mansoni	thyroid hormone receptor	0.0288	0.0945	0.1006
Onchocerca volvulus		0.0288	0.0945	0.0593
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0136	0.0374	0.0398
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0374	0.0396
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0288	0.0945	0.1071
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0288	0.0945	0.1006
Schistosoma mansoni	nuclear receptor nhr-48	0.0136	0.0374	0.0398
Brugia malayi	Steroid receptor seven-up type 2	0.0288	0.0945	0.1002
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0288	0.0945	0.1002
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0152	0.0435	0.0463
Loa Loa (eye worm)	hypothetical protein	0.0288	0.0945	0.1002
Schistosoma mansoni	thyroid hormone receptor	0.0288	0.0945	0.1006
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0288	0.0945	0.1002
Brugia malayi	nuclear receptor RXR	0.0136	0.0374	0.0396
Brugia malayi	Nuclear hormone receptor E75	0.0136	0.0374	0.0396
Loa Loa (eye worm)	DR-78	0.0136	0.0374	0.0396
Schistosoma mansoni	nuclear hormone receptor	0.0288	0.0945	0.1006
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0288	0.0945	0.1006
Brugia malayi	hypothetical protein	0.0136	0.0374	0.0396
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0288	0.0945	0.1006
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.2539	0.9393	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0288	0.0945	0.1006
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0374	0.0396
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0288	0.0945	0.1002
Brugia malayi	Nuclear hormone receptor-like 1	0.0288	0.0945	0.1002
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0374	0.0396
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0288	0.0945	0.1071
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0288	0.0945	0.1006
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0288	0.0945	0.1002
Echinococcus multilocularis	ecdysone induced protein 78C	0.0288	0.0945	0.1071
Brugia malayi	Nuclear hormone receptor E75	0.0136	0.0374	0.0396
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0288	0.0945	0.1071
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0435	0.0461
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0288	0.0945	0.1002
Brugia malayi	hypothetical protein	0.01	0.024	0.0255
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0136	0.0374	0.0424
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0435	0.0461
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0136	0.0374	0.0398
Loa Loa (eye worm)	steroid hormone receptor	0.0288	0.0945	0.1002
Onchocerca volvulus	Bile acid receptor homolog	0.0288	0.0945	0.0593
Loa Loa (eye worm)	hypothetical protein	0.0288	0.0945	0.1002
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0288	0.0945	0.1002
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0374	0.0396
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0136	0.0374	0.0424
Brugia malayi	nuclear receptor RXR	0.0152	0.0435	0.0461
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0136	0.0374	0.0398
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0288	0.0945	0.1006
Echinococcus granulosus	nuclear receptor nhr 48	0.0136	0.0374	0.0398
Brugia malayi	steroid hormone receptor	0.0288	0.0945	0.1002
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0288	0.0945	0.1071
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0374	0.0396
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0288	0.0945	0.1071
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0288	0.0945	0.1002
Schistosoma mansoni	nuclear hormone receptor	0.0136	0.0374	0.0398
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0152	0.0435	0.0463
Brugia malayi	nuclear receptor NHR-88	0.0288	0.0945	0.1002
Loa Loa (eye worm)	hypothetical protein	0.0136	0.0374	0.0396
Toxoplasma gondii	aldehyde dehydrogenase	0.0039	0.0009	0.5
Schistosoma mansoni	aldehyde dehydrogenase	0.0039	0.0009	0.001
Schistosoma mansoni	coup transcription factor	0.0288	0.0945	0.1006
Loa Loa (eye worm)	hypothetical protein	0.2413	0.8919	0.9459
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0288	0.0945	0.1002
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0288	0.0945	0.1002
Loa Loa (eye worm)	hypothetical protein	0.0288	0.0945	0.1002
Schistosoma mansoni	retinoic acid receptor RXR	0.2539	0.9393	1
Loa Loa (eye worm)	hypothetical protein	0.0288	0.0945	0.1002
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0288	0.0945	0.1002
Loa Loa (eye worm)	hypothetical protein	0.0288	0.0945	0.1002
Brugia malayi	ecdysone receptor	0.0136	0.0374	0.0396
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0288	0.0945	0.1002

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	0 ug ml-1	Minimum inhibitory concentration of compound against Ery-R S. pyogenes 3029 was determined; NT=not tested	ChEMBL.	15713376
MIC (functional)	= 2 ug ml-1	Minimum inhibitory concentration of compound against Ery-R S. pneumoniae 163 was determined	ChEMBL.	15713376
MIC (functional)	= 4 ug ml-1	Minimum inhibitory concentration of compound against S. pneumoniae ATCC 49619 Ery-S was determined	ChEMBL.	15713376
MIC (functional)	= 8 ug ml-1	Minimum inhibitory concentration of compound against S. pyogenes ATCC 19615 Ery-S was determined	ChEMBL.	15713376
MIC (functional)	= 16 ug ml-1	Minimum inhibitory concentration of compound against Ery-R S. pneumoniae 303 was determined	ChEMBL.	15713376
MIC (functional)	> 64 ug ml-1	Minimum inhibitory concentration of compound against Ery-S S. aureus ATCC 29213 was determined	ChEMBL.	15713376
MIC (functional)	> 64 ug ml-1	Minimum inhibitory concentration of compound against Ery-R S. aureus 96:11480 was determined	ChEMBL.	15713376
MIC (functional)	> 64 ug ml-1	Minimum inhibitory concentration of compound against Ery-S H. influenzae ATCC 49247 was determined	ChEMBL.	15713376

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: CHEMBL366704

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 314598