TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 647.121 | Formula: C33H35ClN6O6
H donors: 1 H acceptors: 6 LogP: 4.9 Rotable bonds: 16
Rule of 5 violations (Lipinski): 2
SMILES: O=C(CN(c1nc(Cl)nc2c1ncn2C1CCCCO1)C1CC1)N[C@H](C(=O)OCc1ccccc1)CC(=O)OCc1ccccc1
InChi: 1S/C33H35ClN6O6/c34-33-37-30(29-31(38-33)40(21-35-29)27-13-7-8-16-44-27)39(24-14-15-24)18-26(41)36-25(32(43)46-20-23-11-5-2-6-12-23)17-28(42)45-19-22-9-3-1-4-10-22/h1-6,9-12,21,24-25,27H,7-8,13-20H2,(H,36,41)/t25-,27?/m0/s1
InChiKey: RDMAORCZLWYFHW-PVCWFJFTSA-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)	sugar transporter	0.0106	1	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.0732	0.4324
Trypanosoma cruzi	hexose transporter	0.0033	0.1693	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0732	0.042
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.2991	0.2756
Trypanosoma brucei	glucose transporter 1E	0.0033	0.1693	1
Toxoplasma gondii	facilitative glucose transporter GT1	0.0106	1	1
Trypanosoma brucei	glucose transporter, putative	0.0033	0.1693	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.2991	0.2756
Plasmodium falciparum	hexose transporter	0.0106	1	1
Onchocerca volvulus		0.0021	0.0325	0.5
Trypanosoma brucei	glucose transporter, putative	0.0033	0.1693	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.2991	0.2756
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.4928	0.4758
Trypanosoma cruzi	hexose transporter, putative	0.0033	0.1693	1
Loa Loa (eye worm)	RNA binding protein	0.0061	0.4928	0.4758
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.4928	0.4758
Brugia malayi	hypothetical protein	0.0024	0.0732	0.042
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0021	0.0325	0.5
Leishmania major	glucose transporter, lmgt2	0.0033	0.1693	1
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0106	1	1
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.4928	0.4758
Echinococcus multilocularis	General substrate transporter	0.0091	0.8307	0.825
Trypanosoma brucei	THT1 - hexose transporter, putative	0.0033	0.1693	1
Leishmania major	glucose transporter, lmgt1	0.0033	0.1693	1
Trypanosoma brucei	glucose transporter 2A	0.0033	0.1693	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.4928	0.4758
Trichomonas vaginalis	conserved hypothetical protein	0.0106	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.2991	0.2756
Trypanosoma brucei	THT1 - hexose transporter, putative	0.0033	0.1693	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0021	0.0325	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.4928	0.4758
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.4928	0.4758
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0106	1	1
Schistosoma mansoni	glucose transport protein	0.0106	1	1
Echinococcus multilocularis	solute carrier family 2, facilitated glucose	0.0106	1	1
Trypanosoma brucei	glucose transporter, putative	0.0033	0.1693	1
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0106	1	1
Brugia malayi	RNA binding protein	0.0061	0.4928	0.4758
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0106	1	1
Schistosoma mansoni	glucose transport protein	0.0106	1	1
Trypanosoma brucei	glucose transporter, putative	0.0033	0.1693	1
Trypanosoma brucei	glucose transporter, putative	0.0033	0.1693	1
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0106	1	1
Onchocerca volvulus	Bile acid receptor homolog	0.0021	0.0325	0.5
Trypanosoma brucei	glucose transporter, putative	0.0033	0.1693	1
Brugia malayi	TAR-binding protein	0.0061	0.4928	0.4758
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.4928	0.4758
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.2991	0.2756
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0106	1	1
Leishmania major	glucose transporter, lmgt3	0.0033	0.1693	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.2991	0.2756
Schistosoma mansoni	hypothetical protein	0.0106	1	1
Trypanosoma brucei	THT1 - hexose transporter, putative	0.0033	0.1693	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.2991	0.2756
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.0732	0.4324
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.4928	0.4758
Schistosoma mansoni	glucose transport protein	0.0106	1	1
Echinococcus granulosus	General substrate transporter	0.0091	0.8307	0.825
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.4928	0.4758
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.2991	0.2756
Trypanosoma brucei	glucose transporter, putative	0.0033	0.1693	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.2991	0.2756
Leishmania major	glucose transporter/membrane transporter D2, putative	0.0033	0.1693	1
Trypanosoma brucei	glucose transporter, putative	0.0033	0.1693	1
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0106	1	1
Trypanosoma cruzi	hexose transporter, putative	0.0033	0.1693	1
Plasmodium vivax	hexose transporter	0.0106	1	1
Echinococcus granulosus	tar DNA binding protein	0.0061	0.4928	0.4758
Trypanosoma cruzi	hexose transporter, putative	0.0033	0.1693	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 0.03 %	Analgesic activity in mouse assessed as pain threshold variation at 25 umol/kg, po after 180 mins (RVb = -5.10 %)	ChEMBL.	20833035
Activity (functional)	= 0.06 %	Analgesic activity in mouse assessed as pain threshold variation at 25 umol/kg, po after 150 mins (RVb = 3.98 +/- 4.03 %)	ChEMBL.	20833035
Activity (functional)	= 7.82 %	Analgesic activity in mouse assessed as pain threshold variation at 25 umol/kg, po after 120 mins (RVb = 0.69 +/- 1.98 %)	ChEMBL.	20833035
Activity (functional)	= 25.07 %	Analgesic activity in mouse assessed as pain threshold variation at 25 umol/kg, po after 90 mins (RVb = 0.2 +/- 3.75 %)	ChEMBL.	20833035
Activity (functional)	= 31.81 %	Analgesic activity in mouse assessed as pain threshold variation at 25 umol/kg, po after 30 mins (RVb = -1 +/- 2.8 %)	ChEMBL.	20833035
Activity (functional)	= 38.15 %	Analgesic activity in mouse assessed as pain threshold variation at 25 umol/kg, po after 60 mins (RVb = -6.5 +/- 1.79 %)	ChEMBL.	20833035

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: CHEMBL1255928

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1257221