TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 906.075 | Formula: C47H67N7O11
H donors: 8 H acceptors: 10 LogP: 4.9 Rotable bonds: 15
Rule of 5 violations (Lipinski): 3
SMILES: CCCCCCCCOc1ccc(cc1)C(=O)N[C@H]1CCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC1=O)[C@H](O)C)CCC2)Cc1ccc(cc1)O)[C@H](O)C
InChi: 1S/C47H67N7O11/c1-4-5-6-7-8-9-27-65-34-22-18-32(19-23-34)41(58)49-35-13-10-24-48-44(61)37-14-11-25-53(37)46(63)40(30(3)56)52-43(60)36(28-31-16-20-33(57)21-17-31)50-45(62)38-15-12-26-54(38)47(64)39(29(2)55)51-42(35)59/h16-23,29-30,35-40,55-57H,4-15,24-28H2,1-3H3,(H,48,61)(H,49,58)(H,50,62)(H,51,59)(H,52,60)/t29-,30-,35+,36+,37+,38+,39+,40+/m1/s1
InChiKey: DFBLHCLCNPAIGR-LJDFNAPDSA-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
Brugia malayi	hypothetical protein	0.0119	0.0025	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0025	0.0101
Trichomonas vaginalis	CMGC family protein kinase	0.0415	0.2435	0.5
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.1343	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0025	0.0101
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0415	0.2435	0.5
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0415	0.2435	0.5
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.1343	1	0.5
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0415	0.2435	0.5
Brugia malayi	MAP kinase sur-1	0.0415	0.2435	1
Giardia lamblia	Kinase, CMGC MAPK	0.0415	0.2435	0.5
Entamoeba histolytica	fatty acid elongase, putative	0.0174	0.0479	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0415	0.2435	0.5
Entamoeba histolytica	fatty acid elongase, putative	0.0174	0.0479	0.5
Trypanosoma brucei	protein kinase, putative	0.0415	0.2435	0.5
Entamoeba histolytica	fatty acid elongase, putative	0.0174	0.0479	0.5
Echinococcus granulosus	mitogen activated protein kinase 3	0.0415	0.2435	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.0415	0.2435	0.5
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.1343	1	0.5
Entamoeba histolytica	fatty acid elongase, putative	0.0174	0.0479	0.5
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.1343	1	0.5
Echinococcus granulosus	mitogen activated protein kinase	0.0415	0.2435	0.5
Onchocerca volvulus	Huntingtin homolog	0.0119	0.0025	0.5
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0415	0.2435	0.5
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0415	0.2435	0.5
Onchocerca volvulus	Huntingtin homolog	0.0119	0.0025	0.5
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0415	0.2435	0.5
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0415	0.2435	1
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.1343	1	0.5
Echinococcus multilocularis	mitogen activated protein kinase	0.0415	0.2435	0.5
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.1343	1	0.5
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.1343	1	0.5
Entamoeba histolytica	fatty acid elongase, putative	0.0174	0.0479	0.5
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0415	0.2435	0.5
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0415	0.2435	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.0415	0.2435	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.0415	0.2435	0.5
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0415	0.2435	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 10 uM	Concentration of the compound inhibiting Candida beta-1,3-glucan synthesis was determined in a Candida albicans cell culture	ChEMBL.	1495015
MFC (functional)	> 64 ug ml-1	Antifungal activity of the compound on Candida albicans MY1055.	ChEMBL.	1495015
MFC (functional)	> 64 ug ml-1	Antifungal activity of the compound on Candida albicans MY1208.	ChEMBL.	1495015
MFC (functional)	> 64 ug ml-1	Antifungal activity of the compound on Candida albicans MY1028.	ChEMBL.	1495015

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Candida albicans	ChEMBL23	1495015

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: CHEMBL2370284

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1742545