TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 869.949 | Formula: C48H55NO14
H donors: 5 H acceptors: 9 LogP: 3.37 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccc(cc1)C)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C
InChi: 1S/C48H55NO14/c1-25-18-20-30(21-19-25)42(55)49-36(29-14-10-8-11-15-29)37(53)44(57)61-32-23-48(58)41(62-43(56)31-16-12-9-13-17-31)39-46(7,33(52)22-34-47(39,24-59-34)63-28(4)51)40(54)38(60-27(3)50)35(26(32)2)45(48,5)6/h8-21,32-34,36-41,52-54,58H,22-24H2,1-7H3,(H,49,55)/t32-,33-,34+,36-,37+,38+,39-,40-,41-,46+,47-,48+/m0/s1
InChiKey: LAIVIXWYJPOESI-LRMJVJFHSA-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)	isoleucyl-tRNA synthetase	0.0203	0.3209	1
Schistosoma mansoni	leucyl-tRNA synthetase	0.0072	0.0578	0.18
Treponema pallidum	valyl-tRNA synthetase	0.0072	0.0578	0.18
Loa Loa (eye worm)	hypothetical protein	0.0203	0.3209	1
Brugia malayi	isoleucyl-tRNA synthetase	0.0203	0.3209	1
Brugia malayi	Valyl-tRNA synthetase	0.0072	0.0578	0.0646
Leishmania major	isoleucyl-tRNA synthetase, putative	0.0203	0.3209	1
Schistosoma mansoni	isoleucine--tRNA ligase	0.0203	0.3209	1
Echinococcus granulosus	isoleucyl trna synthetase mitochondrial	0.0159	0.2341	0.7296
Wolbachia endosymbiont of Brugia malayi	isoleucyl-tRNA synthetase	0.0203	0.3209	0.3299
Trichomonas vaginalis	leucyl-tRNA synthetase, putative	0.0072	0.0578	0.18
Loa Loa (eye worm)	RNA binding protein	0.0063	0.0396	0.1233
Wolbachia endosymbiont of Brugia malayi	formamidopyrimidine-DNA glycosylase	0.0468	0.8555	1
Brugia malayi	leucyl-tRNA synthetase	0.0072	0.0578	0.0646
Trypanosoma cruzi	leucyl-tRNA synthetase, putative	0.0072	0.0578	0.18
Brugia malayi	valyl-tRNA synthetase family protein	0.0072	0.0578	0.0646
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.0396	0.1233
Echinococcus granulosus	valyl tRNA synthetase	0.0072	0.0578	0.18
Echinococcus multilocularis	isoleucyl tRNA synthetase, mitochondrial	0.0159	0.2341	0.7296
Trypanosoma cruzi	isoleucyl-tRNA synthetase, putative	0.0203	0.3209	1
Echinococcus multilocularis	valyl tRNA synthetase	0.0072	0.0578	0.18
Trichomonas vaginalis	isoleucyl tRNA synthetase, putative	0.0203	0.3209	1
Trypanosoma cruzi	valyl-tRNA synthetase, putative	0.0072	0.0578	0.18
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.0396	0.1233
Onchocerca volvulus		0.0159	0.2341	1
Mycobacterium ulcerans	isoleucyl-tRNA synthetase	0.0203	0.3209	0.3751
Trichomonas vaginalis	leucyl-tRNA synthetase, putative	0.0072	0.0578	0.18
Schistosoma mansoni	hypothetical protein	0.0168	0.2512	0.7829
Plasmodium vivax	isoleucine--tRNA ligase, putative	0.0203	0.3209	1
Mycobacterium leprae	isoleucyl-tRNA synthetase IleS	0.0203	0.3209	0.3299
Schistosoma mansoni	hypothetical protein	0.0168	0.2512	0.7829
Giardia lamblia	Isoleucyl-tRNA synthetase	0.0203	0.3209	1
Echinococcus granulosus	leucyl tRNA synthetase	0.0072	0.0578	0.18
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0396	0.1233
Mycobacterium ulcerans	formamidopyrimidine-DNA glycosylase	0.0468	0.8555	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0396	0.1233
Echinococcus multilocularis	leucyl tRNA synthetase	0.0072	0.0578	0.18
Echinococcus granulosus	tar DNA binding protein	0.0063	0.0396	0.1233
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0578	0.18
Echinococcus granulosus	valyl tRNA synthetase	0.0072	0.0578	0.18
Brugia malayi	isoleucyl-tRNA synthetase family protein	0.0203	0.3209	1
Trypanosoma brucei	isoleucyl-tRNA synthetase, putative	0.0203	0.3209	1
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.0396	0.1233
Mycobacterium tuberculosis	Isoleucyl-tRNA synthetase IleS	0.0131	0.1764	0.1487
Schistosoma mansoni	isoleucine--tRNA ligase	0.0203	0.3209	1
Chlamydia trachomatis	valine--tRNA ligase	0.0072	0.0578	0.18
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0396	0.1233
Mycobacterium leprae	Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA GLYCOSYLASE)	0.0468	0.8555	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0396	0.1233
Toxoplasma gondii	isoleucyl-tRNA synthetase family protein	0.0203	0.3209	1
Schistosoma mansoni	valine-tRNA ligase	0.0072	0.0578	0.18
Entamoeba histolytica	isoleucyl-tRNA synthetase, putative	0.0203	0.3209	1
Mycobacterium ulcerans	formamidopyrimidine-DNA glycosylase	0.0468	0.8555	1
Plasmodium falciparum	isoleucine--tRNA ligase, putative	0.0203	0.3209	0.2793
Onchocerca volvulus		0.0072	0.0578	0.2466
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0396	0.1233
Echinococcus multilocularis	leucyl tRNA synthetase	0.0072	0.0578	0.18
Mycobacterium ulcerans	valyl-tRNA synthetase	0.0072	0.0578	0.0675
Loa Loa (eye worm)	hypothetical protein	0.0159	0.2341	0.7296
Echinococcus multilocularis	valyl tRNA synthetase	0.0072	0.0578	0.18
Mycobacterium tuberculosis	Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA glycosylase)	0.0468	0.8555	1
Echinococcus multilocularis	geminin	0.0168	0.2512	0.7829
Echinococcus granulosus	leucyl tRNA synthetase	0.0072	0.0578	0.18
Echinococcus granulosus	isoleucyl tRNA synthetase, cytoplasmic	0.0203	0.3209	1
Mycobacterium tuberculosis	Possible DNA glycosylase	0.0468	0.8555	1
Treponema pallidum	isoleucyl-tRNA synthetase	0.0203	0.3209	1
Chlamydia trachomatis	isoleucine--tRNA ligase	0.0203	0.3209	1
Echinococcus granulosus	geminin	0.0168	0.2512	0.7829
Schistosoma mansoni	valine-tRNA ligase	0.0072	0.0578	0.18
Echinococcus multilocularis	isoleucyl tRNA synthetase, cytoplasmic	0.0203	0.3209	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 10.86	Cytotoxicity against human HT-29 cells	ChEMBL.	20116905
IC50 (functional)	= 0.012 ug ml-1	In vitro cytotoxicity against HT-29-human colon adenocarcinoma cells.	ChEMBL.	No reference
IC50 (functional)	= 0.012 ug ml-1	In vitro cytotoxicity against HT-29-human colon adenocarcinoma cells.	ChEMBL.	No reference
IC50 (functional)	= 0.025 ug ml-1	In vitro cytotoxicity against B16F10-mouse melanoma cells.	ChEMBL.	No reference
IC50 (functional)	= 0.025 ug ml-1	In vitro cytotoxicity against B16F10-mouse melanoma cells.	ChEMBL.	No reference
IC50 (functional)	= 0.043 ug ml-1	In vitro cytotoxicity against A549-human lung carcinoma cells.	ChEMBL.	No reference
IC50 (functional)	= 0.043 ug ml-1	In vitro cytotoxicity against A549-human lung carcinoma cells.	ChEMBL.	No reference
IC50 (functional)	= 0.063 ug ml-1	In vitro cytotoxicity against P388-mouse leukemia cells.	ChEMBL.	No reference
IC50 (functional)	= 0.063 ug ml-1	In vitro cytotoxicity against P388-mouse leukemia cells.	ChEMBL.	No reference
Ratio (functional)	= 0.75	Antitumor activity relative to taxol.	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	20116905
Mus musculus	ChEMBL23

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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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Detailed information for compound 44333