TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 887.727 | Formula: C33H48Cl2N14O11
H donors: 15 H acceptors: 10 LogP: -3.81 Rotable bonds: 17
Rule of 5 violations (Lipinski): 3
SMILES: NCCC[C@@H](CC(=O)NC1CNC(=O)[C@H](NC(=O)/C(=C/NC(=O)N)/NC(=O)[C@H](NC(=O)[C@H](NC1=O)CO)CO)C1CC(NC(=O)OCc2ccc(c(c2)Cl)Cl)N=C(N1)N)N
InChi: 1S/C33H48Cl2N14O11/c34-16-4-3-14(6-17(16)35)13-60-33(59)48-23-8-18(46-31(38)47-23)25-30(57)40-9-19(42-24(52)7-15(37)2-1-5-36)26(53)44-22(12-51)29(56)45-21(11-50)28(55)43-20(27(54)49-25)10-41-32(39)58/h3-4,6,10,15,18-19,21-23,25,50-51H,1-2,5,7-9,11-13,36-37H2,(H,40,57)(H,42,52)(H,43,55)(H,44,53)(H,45,56)(H,48,59)(H,49,54)(H3,38,46,47)(H3,39,41,58)/b20-10-/t15-,18?,19?,21+,22+,23?,25+/m0/s1
InChiKey: VUYDGBYJVCCOCS-RUTHXFGOSA-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 granulosus	adenosine deaminase	0.0556	0.681	1
Mycobacterium tuberculosis	Probable adenosine deaminase Add (adenosine aminohydrolase)	0.0556	0.681	0.5
Plasmodium falciparum	adenosine deaminase	0.0556	0.681	1
Plasmodium vivax	adenosine deaminase, putative	0.0556	0.681	1
Entamoeba histolytica	adenosine deaminase, putative	0.0556	0.681	1
Trypanosoma cruzi	adenosine monophosphate deaminase-like protein, putative	0.0181	0.1905	0.5
Loa Loa (eye worm)	hypothetical protein	0.0375	0.4441	0.6426
Toxoplasma gondii	Adenosine/AMP deaminase domain-containing protein	0.0556	0.681	1
Trypanosoma cruzi	AMP deaminase, putative	0.0181	0.1905	0.5
Mycobacterium ulcerans	adenosine deaminase	0.0556	0.681	0.5
Trypanosoma cruzi	AMP deaminase, putative	0.0181	0.1905	0.5
Treponema pallidum	adenosine deaminase	0.0556	0.681	0.5
Trichomonas vaginalis	adenosine deaminase, putative	0.0556	0.681	0.5
Entamoeba histolytica	AMP deaminase, putative	0.0181	0.1905	0.2798
Trypanosoma cruzi	AMP deaminase 2, putative	0.0181	0.1905	0.5
Trypanosoma cruzi	AMP deaminase, putative	0.0181	0.1905	0.5
Leishmania major	adenine aminohydrolase	0.0556	0.681	1
Mycobacterium leprae	Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE)	0.0556	0.681	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0179	0.0263
Entamoeba histolytica	adenosine deaminase, putative	0.0556	0.681	1
Entamoeba histolytica	AMP deaminase, putative	0.0181	0.1905	0.2798
Trypanosoma cruzi	AMP deaminase, putative	0.0181	0.1905	0.5
Loa Loa (eye worm)	hypothetical protein	0.0181	0.1905	0.2604
Trypanosoma cruzi	adenosine monophosphate deaminase, putative	0.0181	0.1905	0.5
Brugia malayi	Adenosine/AMP deaminase family protein	0.0556	0.681	1
Schistosoma mansoni	adenosine deaminase-related	0.0556	0.681	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0179	0.0263
Echinococcus multilocularis	adenosine deaminase	0.0556	0.681	0.681
Loa Loa (eye worm)	AMP deaminase	0.0181	0.1905	0.2604
Trypanosoma brucei	AMP deaminase, putative	0.0181	0.1905	0.5
Brugia malayi	adenosine monophosphate deaminase	0.0181	0.1905	0.2798
Trichomonas vaginalis	adenosine deaminase, putative	0.0556	0.681	0.5
Loa Loa (eye worm)	hypothetical protein	0.0375	0.4441	0.6426
Onchocerca volvulus	Adenosine deaminase homolog	0.0556	0.681	1
Schistosoma mansoni	AMP deaminase	0.0181	0.1905	0.2798
Echinococcus granulosus	AMP deaminase 2	0.0181	0.1905	0.2798
Schistosoma mansoni	adenosine deaminase	0.0556	0.681	1
Loa Loa (eye worm)	hypothetical protein	0.0375	0.4441	0.6426
Trypanosoma cruzi	AMP deaminase, putative	0.0181	0.1905	0.5
Echinococcus multilocularis	AMP deaminase 2	0.0181	0.1905	0.1905
Trypanosoma brucei	adenosine monophosphate deaminase, putative	0.0181	0.1905	0.5
Toxoplasma gondii	Adenosine/AMP deaminase domain-containing protein	0.0556	0.681	1
Loa Loa (eye worm)	hypothetical protein	0.0556	0.681	1
Trypanosoma brucei	AMP deaminase, putative	0.0181	0.1905	0.5
Trypanosoma brucei	AMP deaminase, putative	0.0181	0.1905	0.5
Loa Loa (eye worm)	hypothetical protein	0.0375	0.4441	0.6426

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 3.12 ug ml-1	In vitro inhibition of MRSA growth.	ChEMBL.	No reference
MIC (functional)	= 6.25 ug ml-1	In vitro inhibition of P. multocida growth.	ChEMBL.	No reference
MIC (functional)	= 25 ug ml-1	In vitro inhibition of E. coli growth.	ChEMBL.	No reference
MIC (functional)	= 25 ug ml-1	In vitro inhibition of E. coli growth.	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: CHEMBL279332

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 14475