TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 783.088 | Formula: C46H74N2O8
H donors: 1 H acceptors: 5 LogP: 8.7 Rotable bonds: 20
Rule of 5 violations (Lipinski): 2
SMILES: CC(=O)NCCCCCCN(C(=O)C)CCOC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H]([C@@]3(C)COC(=O)C)OC(=O)C)C(=C)C
InChi: 1S/C46H74N2O8/c1-30(2)35-17-22-46(41(53)54-28-27-48(32(4)50)26-14-12-11-13-25-47-31(3)49)24-23-44(9)36(40(35)46)15-16-38-42(7)20-19-39(56-34(6)52)43(8,29-55-33(5)51)37(42)18-21-45(38,44)10/h35-40H,1,11-29H2,2-10H3,(H,47,49)/t35-,36+,37+,38+,39-,40+,42-,43-,44+,45+,46-/m0/s1
InChiKey: RWKMDMFSNLDYPY-GPQIVIHGSA-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
Leishmania major	mitochondrial DNA polymerase beta	0.0293	0.4907	1
Brugia malayi	RNA binding protein	0.0202	0.3178	0.3913
Schistosoma mansoni	tar DNA-binding protein	0.0202	0.3178	0.3109
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0146	0.211	0.203
Loa Loa (eye worm)	hypothetical protein	0.0316	0.5339	0.6531
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0146	0.211	0.2598
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.005	0.0284	0.0381
Leishmania major	hypothetical protein, conserved	0.0055	0.0369	0.0558
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0137	0.1943	0.1861
Echinococcus granulosus	tar DNA binding protein	0.0202	0.3178	0.3109
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0137	0.1943	0.1861
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0079	0.0823	0.073
Brugia malayi	RNA recognition motif domain containing protein	0.0202	0.3178	0.3913
Loa Loa (eye worm)	TAR-binding protein	0.0202	0.3178	0.3837
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0041	0.0101	0.5
Echinococcus multilocularis	muscleblind protein	0.0447	0.7835	0.7813
Echinococcus multilocularis	GPCR, family 2	0.0146	0.211	0.203
Brugia malayi	TAR-binding protein	0.0202	0.3178	0.3913
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0139	0.1968	0.3886
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0041	0.0112	0.0024
Schistosoma mansoni	tar DNA-binding protein	0.0202	0.3178	0.3109
Echinococcus multilocularis	tar DNA binding protein	0.0202	0.3178	0.3109
Trichomonas vaginalis	ap endonuclease, putative	0.0041	0.0101	0.5
Schistosoma mansoni	hypothetical protein	0.0079	0.0823	0.073
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0137	0.1943	0.2297
Loa Loa (eye worm)	hypothetical protein	0.0462	0.8122	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0137	0.1943	0.1861
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0462	0.8122	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0041	0.0101	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0462	0.8122	1
Echinococcus multilocularis	muscleblind protein 1	0.0447	0.7835	0.7813
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0202	0.3178	0.3837
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0041	0.0112	0.0024
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0137	0.1943	0.1861
Schistosoma mansoni	hypothetical protein	0.0146	0.211	0.203
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0146	0.211	0.203
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0041	0.0112	0.0024
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0137	0.1943	0.1861
Trichomonas vaginalis	ap endonuclease, putative	0.0041	0.0101	0.5
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0293	0.4907	1
Loa Loa (eye worm)	hypothetical protein	0.0447	0.7835	0.9643
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0146	0.211	0.203
Schistosoma mansoni	hypothetical protein	0.0146	0.211	0.203
Brugia malayi	exodeoxyribonuclease III family protein	0.0041	0.0101	0.0124
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0146	0.211	0.203
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0139	0.1968	0.3886
Brugia malayi	hypothetical protein	0.0079	0.0823	0.1013
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0139	0.1968	0.3886
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0041	0.0112	0.0024
Schistosoma mansoni	tar DNA-binding protein	0.0202	0.3178	0.3109
Brugia malayi	latrophilin 2 splice variant baaae	0.0316	0.5339	0.6574
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0041	0.0101	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0079	0.0823	0.073
Plasmodium vivax	ataxin-2 like protein, putative	0.0055	0.0369	1
Schistosoma mansoni	tar DNA-binding protein	0.0202	0.3178	0.3109
Brugia malayi	Latrophilin receptor protein 2	0.0146	0.211	0.2598
Brugia malayi	MH2 domain containing protein	0.0143	0.2051	0.2525
Toxoplasma gondii	hypothetical protein	0.0047	0.0228	0.473
Echinococcus granulosus	muscleblind protein	0.0447	0.7835	0.7813
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0293	0.4907	1
Loa Loa (eye worm)	RNA binding protein	0.0202	0.3178	0.3837
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0137	0.1943	0.1861
Schistosoma mansoni	hypothetical protein	0.0146	0.211	0.203
Trypanosoma brucei	PAB1-binding protein , putative	0.0055	0.0369	0.0558
Loa Loa (eye worm)	MH2 domain-containing protein	0.0143	0.2051	0.2432
Mycobacterium ulcerans	hypothetical protein	0.0154	0.2266	1
Brugia malayi	hypothetical protein	0.0055	0.0369	0.0454
Schistosoma mansoni	tar DNA-binding protein	0.0202	0.3178	0.3109
Trypanosoma cruzi	PAB1-binding protein , putative	0.0055	0.0369	0.0558
Echinococcus granulosus	GPCR family 2	0.0146	0.211	0.203
Plasmodium falciparum	ataxin-2 like protein, putative	0.0055	0.0369	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0055	0.0369	1
Brugia malayi	Muscleblind-like protein	0.0447	0.7835	0.9647
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0223	0.3577	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0462	0.8122	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0137	0.1943	0.2392
Toxoplasma gondii	LsmAD domain-containing protein	0.0055	0.0369	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0055	0.0369	0.0558
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0369	0.0335
Entamoeba histolytica	hypothetical protein	0.0079	0.0823	1
Entamoeba histolytica	hypothetical protein	0.0079	0.0823	1
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0293	0.4907	1
Schistosoma mansoni	hypothetical protein	0.0146	0.211	0.203
Loa Loa (eye worm)	hypothetical protein	0.0447	0.7835	0.9643
Loa Loa (eye worm)	transcription factor SMAD2	0.0143	0.2051	0.2432
Loa Loa (eye worm)	hypothetical protein	0.0146	0.211	0.2505
Entamoeba histolytica	hypothetical protein	0.0079	0.0823	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0079	0.0823	0.073
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0137	0.1943	0.1861
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0154	0.2266	0.623
Schistosoma mansoni	hypothetical protein	0.0316	0.5339	0.5292
Entamoeba histolytica	hypothetical protein	0.0079	0.0823	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0146	0.211	0.2505

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 96.6 uM	Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins	ChEMBL.	19889536

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: CHEMBL567035

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1068207