TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 884.929 | Formula: C41H56N8O14
H donors: 12 H acceptors: 14 LogP: -0.52 Rotable bonds: 32
Rule of 5 violations (Lipinski): 4
SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CC(=O)O)C)CC(=O)O)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](Cc1ccc(cc1)N)NC(=O)C)C
InChi: 1S/C41H56N8O14/c1-20(2)15-27(47-40(61)34(22(4)50)49-39(60)28(44-23(5)51)16-25-11-13-26(42)14-12-25)37(58)46-29(18-32(52)53)36(57)43-21(3)35(56)45-30(19-33(54)55)38(59)48-31(41(62)63)17-24-9-7-6-8-10-24/h6-14,20-22,27-31,34,50H,15-19,42H2,1-5H3,(H,43,57)(H,44,51)(H,45,56)(H,46,58)(H,47,61)(H,48,59)(H,49,60)(H,52,53)(H,54,55)(H,62,63)/t21-,22?,27-,28-,29-,30-,31-,34-/m0/s1
InChiKey: ZDYVTZATKBYABP-SDPLUQGGSA-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
Schistosoma mansoni	survival motor neuron protein	0.0056	0.0182	0.0606
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0167	0.1401	0.084
Echinococcus granulosus	geminin	0.0198	0.1743	0.564
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0049	0.0105	0.035
Schistosoma mansoni	protein kinase	0.0131	0.1	0.3325
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.0203	0.0675
Schistosoma mansoni	hypothetical protein	0.0048	0.0086	0.0284
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0354	0.3449	1
Schistosoma mansoni	hypothetical protein	0.0048	0.0086	0.0284
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type	0.0131	0.1	0.3083
Brugia malayi	Niemann-Pick C1 protein precursor	0.0115	0.0829	0.2755
Schistosoma mansoni	hypothetical protein	0.0056	0.0182	0.0606
Schistosoma mansoni	patched 1	0.0049	0.0105	0.035
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0354	0.3449	1
Echinococcus multilocularis	replication protein A 70 kDa DNA binding	0.0314	0.3008	0.2934
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0228	0.0756
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0167	0.1401	0.3871
Leishmania major	mitochondrial DNA polymerase beta	0.0354	0.3449	1
Brugia malayi	hypothetical protein	0.0277	0.2605	0.8661
Schistosoma mansoni	hypothetical protein	0.0048	0.0086	0.0284
Brugia malayi	Calcium/calmodulin-dependent protein kinase type II alpha chain	0.0115	0.0825	0.2742
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0829	0.2755
Schistosoma mansoni	protein kinase	0.0131	0.1	0.3325
Schistosoma mansoni	protein kinase	0.0131	0.1	0.3325
Echinococcus multilocularis	geminin	0.0198	0.1743	0.1655
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0117	0.0848	0.282
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.0131	0.1	0.0904
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0105	0.035
Trichomonas vaginalis	replication factor A 1, rfa1, putative	0.0314	0.3008	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.0203	0.0675
Onchocerca volvulus	Putative replication factor A 73 kDa subunit	0.0281	0.2646	1
Plasmodium vivax	replication protein A1, large subunit, putative	0.015	0.1214	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0186	0.1609	0.5
Loa Loa (eye worm)	replication factor A 73 kDa subunit	0.0314	0.3008	1
Toxoplasma gondii	replication factor-a protein 1 (rpa1) subfamily protein	0.015	0.1214	1
Schistosoma mansoni	replication factor A 1 rfa1	0.0314	0.3008	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0277	0.2605	0.2527
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0203	0.0675
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0167	0.1401	0.3871
Loa Loa (eye worm)	BRCA2 repeat family protein	0.0063	0.0257	0.0856
Trichomonas vaginalis	replication factor A 1, rfa1, putative	0.0298	0.2838	0.9414
Echinococcus multilocularis	protein dispatched 1	0.0056	0.0182	0.0078
Echinococcus granulosus	replication protein A 70 kDa DNA binding	0.0314	0.3008	1
Trypanosoma cruzi	Replication factor A protein 1	0.015	0.1214	0.3309
Schistosoma mansoni	hypothetical protein	0.0198	0.1743	0.5793
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.0203	0.0675
Trichomonas vaginalis	replication factor A 1, rfa1, putative	0.0314	0.3008	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0165	0.1373	0.1281
Toxoplasma gondii	OB-fold nucleic acid binding domain-containing protein	0.0079	0.0427	0.2332
Brugia malayi	replication factor A 73 kDa subunit	0.0314	0.3008	1
Echinococcus multilocularis	expressed conserved protein	0.0108	0.0752	0.0654
Loa Loa (eye worm)	calcium/calmodulin-dependent protein kinase subunit type II alpha	0.0115	0.0825	0.2742
Brugia malayi	CHE-14 protein	0.0049	0.0105	0.035
Loa Loa (eye worm)	hypothetical protein	0.0277	0.2605	0.8661
Trypanosoma brucei	Replication factor A protein 1	0.015	0.1214	0.3309
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0354	0.3449	1
Schistosoma mansoni	hypothetical protein	0.0048	0.0086	0.0284
Brugia malayi	BRCA2 repeat family protein	0.0063	0.0257	0.0856
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0056	0.0182	0.0606
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0061	0.0228	0.0358
Echinococcus granulosus	Niemann Pick C1 protein	0.0115	0.0829	0.2492
Echinococcus granulosus	expressed conserved protein	0.0108	0.0752	0.2227
Schistosoma mansoni	hypothetical protein	0.0198	0.1743	0.5793
Entamoeba histolytica	replication factor A protein 1, putative	0.0135	0.1044	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0165	0.1373	0.4366
Trichomonas vaginalis	replication factor A 1, rfa1, putative	0.015	0.1214	0.3818
Giardia lamblia	Hypothetical protein	0.0046	0.0065	0.5
Mycobacterium ulcerans	hypothetical protein	0.0186	0.1609	0.5
Plasmodium falciparum	replication protein A1, large subunit	0.015	0.1214	0.5
Echinococcus multilocularis	Niemann Pick C1 protein	0.0115	0.0829	0.0731
Echinococcus granulosus	survival motor neuron protein 1	0.0277	0.2605	0.8612

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 100 uM	Inhibition of mammalian ribonucleotide reductase	ChEMBL.	8254617
RI (binding)	= 10 %	Relative inhibitory potency against mammalian ribonucleotide reductase	ChEMBL.	8254617

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: 308305

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 219696