TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 660.801 | Formula: C40H44N4O5
H donors: 2 H acceptors: 3 LogP: 5.65 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: OC[C@H](N1C[C@@H](C)[C@H](CN(Cc2ccc(cc2)Oc2ccccc2)C)Oc2c(C1=O)cc(cc2)NC(=O)Cc1cn(c2c1cccc2)C)C
InChi: 1S/C40H44N4O5/c1-27-22-44(28(2)26-45)40(47)35-21-31(41-39(46)20-30-24-43(4)36-13-9-8-12-34(30)36)16-19-37(35)49-38(27)25-42(3)23-29-14-17-33(18-15-29)48-32-10-6-5-7-11-32/h5-19,21,24,27-28,38,45H,20,22-23,25-26H2,1-4H3,(H,41,46)/t27-,28-,38+/m1/s1
InChiKey: PBKGJIYWLALRHB-KMRPOYNRSA-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)	hypothetical protein	0.0164	0.0909	0.0909
Echinococcus multilocularis	regulator of G protein signaling 7	0.0164	0.0909	0.05
Echinococcus granulosus	A kinase anchor protein 10 mitochondrial	0.0164	0.0909	0.05
Trichomonas vaginalis	conserved hypothetical protein	0.0164	0.0909	1
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0164	0.0909	0.0909
Echinococcus granulosus	Regulator of G protein signaling 20	0.0164	0.0909	0.05
Echinococcus granulosus	regulator of G protein signaling 3	0.0164	0.0909	0.05
Echinococcus granulosus	expressed protein	0.0164	0.0909	0.05
Echinococcus granulosus	axis inhibition protein axin	0.0164	0.0909	0.05
Brugia malayi	PXA domain containing protein	0.0164	0.0909	0.0909
Loa Loa (eye worm)	AGC/GRK/BARK protein kinase	0.0169	0.0952	0.0952
Echinococcus multilocularis	A kinase anchor protein 10, mitochondrial	0.0164	0.0909	0.05
Giardia lamblia	Kinase, AGC AKT	0.009	0.0256	0.5
Brugia malayi	hypothetical protein	0.0164	0.0909	0.0909
Brugia malayi	Protein kinase domain containing protein	0.0465	0.3571	0.3571
Loa Loa (eye worm)	hypothetical protein	0.0164	0.0909	0.0909
Brugia malayi	regulator of G-protein signaling egl-10	0.0164	0.0909	0.0909
Echinococcus multilocularis	axis inhibition protein axin	0.0164	0.0909	0.05
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0164	0.0909	0.0424
Echinococcus multilocularis	G protein coupled receptor kinase 6	0.1028	0.8551	1
Echinococcus multilocularis	regulator of G protein signaling 3	0.0164	0.0909	0.05
Echinococcus granulosus	regulator of G protein signaling 7	0.0164	0.0909	0.05
Echinococcus multilocularis	Regulator of G protein signaling 20	0.0164	0.0909	0.05
Schistosoma mansoni	serine/threonine protein kinase	0.0169	0.0952	0.0469
Echinococcus granulosus	regulator of G protein signaling 3	0.0164	0.0909	0.05
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0164	0.0909	0.0424
Schistosoma mansoni	z-protein (S1r protein)	0.0164	0.0909	0.0424
Echinococcus multilocularis	regulator of G protein signaling	0.0164	0.0909	0.05
Brugia malayi	regulator of G-protein signaling rgs-7	0.0164	0.0909	0.0909
Echinococcus multilocularis	axis inhibition protein axin	0.0164	0.0909	0.05
Entamoeba histolytica	hypothetical protein	0.0164	0.0909	1
Loa Loa (eye worm)	hypothetical protein	0.0164	0.0909	0.0909
Echinococcus granulosus	axis inhibition protein axin	0.0164	0.0909	0.05
Schistosoma mansoni	regulator of G protein signaling	0.0164	0.0909	0.0424
Loa Loa (eye worm)	hypothetical protein	0.0164	0.0909	0.0909
Loa Loa (eye worm)	G protein-coupled receptor kinase 1	0.1028	0.8551	0.8551
Leishmania major	rac serine-threonine kinase, putative,protein kinase, putative	0.009	0.0256	0.5
Brugia malayi	ribosomal protein S6 kinase alpha 3	0.009	0.0256	0.0256
Echinococcus multilocularis	regulator of G protein signaling 7	0.0164	0.0909	0.05
Schistosoma mansoni	regulator of G protein signaling 3 rgs3	0.0164	0.0909	0.0424
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0061	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0164	0.0909	0.0909
Loa Loa (eye worm)	hypothetical protein	0.0164	0.0909	0.0909
Loa Loa (eye worm)	AGC/DMPK/ROCK protein kinase	0.0465	0.3571	0.3571
Entamoeba histolytica	hypothetical protein	0.0164	0.0909	1
Trichomonas vaginalis	conserved hypothetical protein	0.0164	0.0909	1
Echinococcus multilocularis	regulator of G protein signaling 3	0.0164	0.0909	0.05
Schistosoma mansoni	regulator of G protein signaling	0.0164	0.0909	0.0424
Trichomonas vaginalis	conserved hypothetical protein	0.0164	0.0909	1
Echinococcus granulosus	regulator of G protein signaling 7	0.0164	0.0909	0.05
Trichomonas vaginalis	regulator of G protein signaling 5, rgs5, putative	0.0164	0.0909	1
Trichomonas vaginalis	conserved hypothetical protein	0.0164	0.0909	1
Brugia malayi	hypothetical protein	0.0164	0.0909	0.0909
Brugia malayi	A-kinase anchor protein 10, precursor	0.0164	0.0909	0.0909
Schistosoma mansoni	axis inhibition protein axin	0.0164	0.0909	0.0424
Brugia malayi	PXA domain containing protein	0.0164	0.0909	0.0909
Echinococcus multilocularis	beta adrenergic receptor kinase	0.0169	0.0952	0.0554
Schistosoma mansoni	regulator of G protein signaling	0.0164	0.0909	0.0424
Trichomonas vaginalis	conserved hypothetical protein	0.0164	0.0909	1
Entamoeba histolytica	hypothetical protein	0.0164	0.0909	1
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.1028	0.8551	0.8551
Echinococcus multilocularis	expressed protein	0.0164	0.0909	0.05
Schistosoma mansoni	serine/threonine protein kinase	0.0153	0.0811	0.032
Loa Loa (eye worm)	PXA domain-containing protein	0.0164	0.0909	0.0909
Onchocerca volvulus		0.0153	0.0811	1
Echinococcus granulosus	[G-protein-coupledreceptor] kinase	0.1028	0.8551	1
Trichomonas vaginalis	conserved hypothetical protein	0.0164	0.0909	1
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.1028	0.8551	0.8551
Toxoplasma gondii	AGC kinase	0.0061	0	0.5
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.1192	1	1
Schistosoma mansoni	regulator of G protein signaling	0.0164	0.0909	0.0424
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0164	0.0909	0.0909
Echinococcus granulosus	beta-adrenergic receptor kinase	0.0169	0.0952	0.0554
Schistosoma mansoni	serine/threonine protein kinase	0.0169	0.0952	0.0469
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0164	0.0909	0.0909
Loa Loa (eye worm)	RGS-3 protein	0.0164	0.0909	0.0909
Echinococcus multilocularis	rho associated protein kinase	0.0153	0.0811	0.0378
Schistosoma mansoni	serine/threonine protein kinase	0.1192	1	1
Echinococcus granulosus	rho-associated protein kinase 1	0.0153	0.0811	0.0378
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0118	0.0507	0.0507
Schistosoma mansoni	axis inhibition protein axin	0.0164	0.0909	0.0424
Schistosoma mansoni	regulator of G protein signaling	0.0164	0.0909	0.0424

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (functional)	= 38.69 uM	PubChem BioAssay. HDL Counter Assay: 3/24 Cytotox Measured in Cell-Based System Using Plate Reader - 2085-02_Inhibitor_Dose_DryPowder_Activity_Set6. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL2360120

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 1750724