TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 538.677 | Formula: C27H46N4O7
H donors: 2 H acceptors: 5 LogP: 0.79 Rotable bonds: 16
Rule of 5 violations (Lipinski): 2
SMILES: CNC(=O)[C@@H]1CN(C[C@H]1C(=O)NCCC(=O)OC(C)(C)C)C(=O)CCC1CCN(CC1)C(=O)OC(C)(C)C
InChi: 1S/C27H46N4O7/c1-26(2,3)37-22(33)10-13-29-24(35)20-17-31(16-19(20)23(34)28-7)21(32)9-8-18-11-14-30(15-12-18)25(36)38-27(4,5)6/h18-20H,8-17H2,1-7H3,(H,28,34)(H,29,35)/t19-,20-/m1/s1
InChiKey: SLJWSURRULTPNT-WOJBJXKFSA-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
Echinococcus multilocularis	lysine specific demethylase 5A	0.0036	0.1299	0.0925
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.5753	0.791
Loa Loa (eye worm)	jmjC domain-containing protein	0.0061	0.4899	0.8517
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.3097	0.2801
Echinococcus granulosus	lysine specific demethylase 5A	0.0036	0.1299	0.0925
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.3097	0.3977
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.3097	0.3097
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.1299	0.1313
Onchocerca volvulus	Alhambra homolog	0.0029	0.0412	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0067	0.5753	0.5753
Echinococcus granulosus	jumonji domain containing protein	0.0041	0.2063	0.1721
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.3097	0.2801
Loa Loa (eye worm)	TAR-binding protein	0.0067	0.5753	1
Echinococcus multilocularis	tar DNA binding protein	0.0067	0.5753	0.557
Brugia malayi	TAR-binding protein	0.0067	0.5753	0.5753
Brugia malayi	Bromodomain containing protein	0.0029	0.0412	0.0412
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.5753	0.791
Loa Loa (eye worm)	RNA binding protein	0.0067	0.5753	1
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.5753	0.791
Loa Loa (eye worm)	PHD-finger family protein	0.0029	0.0412	0.0717
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0412	0.0717
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.3097	0.3977
Loa Loa (eye worm)	hypothetical protein	0.005	0.3423	0.595
Plasmodium falciparum	phd finger protein, putative	0.0029	0.0412	1
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.5753	0.791
Toxoplasma gondii	PHD-finger domain-containing protein	0.0029	0.0412	1
Schistosoma mansoni	jumonji domain containing protein	0.0076	0.7163	1
Toxoplasma gondii	PHD-finger domain-containing protein	0.0029	0.0412	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0067	0.5753	1
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.5753	0.791
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.3097	0.2801
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.1299	0.1313
Plasmodium vivax	hypothetical protein, conserved	0.0029	0.0412	1
Echinococcus granulosus	tar DNA binding protein	0.0067	0.5753	0.557
Brugia malayi	PHD-finger family protein	0.0029	0.0412	0.0412
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.3097	0.2801
Brugia malayi	jmjC domain containing protein	0.0036	0.1299	0.1299
Giardia lamblia	PHD finger protein 15	0.0029	0.0412	0.5
Brugia malayi	RNA binding protein	0.0067	0.5753	0.5753
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.3097	0.3977
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.3097	0.5384
Echinococcus multilocularis	jumonji domain containing protein	0.0041	0.2063	0.1721
Loa Loa (eye worm)	jmjC domain-containing protein	0.0036	0.1299	0.2258

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)		Inhibition of Jun-mediated oncogenic transformation in chicken embryo fibroblasts	ChEMBL.	19800226
Inhibition (binding)		Inhibition of Src-mediated oncogenic transformation in chicken embryo fibroblasts	ChEMBL.	19800226

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: CHEMBL568780

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1069269