TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 867.933 | Formula: C48H53NO14
H donors: 4 H acceptors: 9 LogP: 3.67 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: CC(=O)O[C@H]1C(=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)c1ccccc1)O)C2)(C)C)O)OC(=O)c1ccccc1C)(CO3)OC(=O)C
InChi: 1S/C48H53NO14/c1-25-16-14-15-21-31(25)43(56)62-41-39-46(7,33(52)22-34-47(39,24-59-34)63-28(4)51)40(54)38(60-27(3)50)35-26(2)32(23-48(41,58)45(35,5)6)61-44(57)37(53)36(29-17-10-8-11-18-29)49-42(55)30-19-12-9-13-20-30/h8-21,32-34,36-39,41,52-53,58H,22-24H2,1-7H3,(H,49,55)/t32-,33-,34+,36-,37+,38+,39-,41-,46+,47-,48+/m0/s1
InChiKey: TVQAJVAGJWCNPP-JBTWBBNCSA-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)	hypothetical protein	0.0144	0.1316	0.3404
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0286	0.3809	0.3791
Loa Loa (eye worm)	hypothetical protein	0.0144	0.1316	0.3404
Entamoeba histolytica	hypothetical protein	0.0144	0.1316	0.3455
Trypanosoma cruzi	hypothetical protein, conserved	0.0144	0.1316	0.3455
Echinococcus granulosus	nibrin	0.0144	0.1316	0.129
Trypanosoma brucei	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.0144	0.1316	0.3455
Brugia malayi	Pax transcription activation domain interacting protein	0.0144	0.1316	0.3404
Trichomonas vaginalis	CAMK family protein kinase	0.0286	0.3809	1
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.0144	0.1316	0.3455
Trypanosoma cruzi	FHA domain containing protein, putative	0.0144	0.1316	0.3455
Echinococcus multilocularis	replication factor c subunit 1	0.0144	0.1316	0.129
Schistosoma mansoni	topbp1	0.0144	0.1316	0.129
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0286	0.3809	0.3791
Toxoplasma gondii	ATPase, AAA family protein	0.0144	0.1316	1
Brugia malayi	hypothetical protein	0.0144	0.1316	0.3404
Brugia malayi	DKFZp564C0469 protein	0.0144	0.1316	0.3404
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0286	0.3809	1
Trichomonas vaginalis	rotamase, putative	0.0071	0.003	0.0077
Trichomonas vaginalis	CAMK family protein kinase	0.0142	0.1268	0.3329
Wolbachia endosymbiont of Brugia malayi	NAD-dependent DNA ligase, Lig	0.0144	0.1316	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0286	0.3809	1
Schistosoma mansoni	DNA ligase IV	0.0144	0.1316	0.129
Trichomonas vaginalis	conserved hypothetical protein	0.0144	0.1316	0.3455
Trichomonas vaginalis	CAMK family protein kinase	0.0142	0.1268	0.3329
Brugia malayi	topoisomerase	0.0144	0.1316	0.3404
Loa Loa (eye worm)	hypothetical protein	0.0144	0.1316	0.3404
Schistosoma mansoni	serine/threonine protein kinase	0.0286	0.3809	0.3791
Trichomonas vaginalis	conserved hypothetical protein	0.0071	0.003	0.0077
Loa Loa (eye worm)	hypothetical protein	0.0144	0.1316	0.3404
Trichomonas vaginalis	conserved hypothetical protein	0.0144	0.1316	0.3455
Loa Loa (eye worm)	hypothetical protein	0.0144	0.1316	0.3404
Chlamydia trachomatis	DNA ligase	0.0144	0.1316	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0286	0.3809	1
Schistosoma mansoni	chromosome transmission fidelity factor	0.0144	0.1316	0.129
Trichomonas vaginalis	CAMK family protein kinase	0.0286	0.3809	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0286	0.3809	1
Echinococcus granulosus	replication factor c subunit 1	0.0144	0.1316	0.129
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.0144	0.1316	0.3455
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.0144	0.1316	0.3455
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.0144	0.1316	0.3455
Trypanosoma cruzi	hypothetical protein, conserved	0.0144	0.1316	0.3455
Plasmodium falciparum	replication factor C subunit 1, putative	0.0144	0.1316	0.5
Giardia lamblia	Kinase, PLK	0.0286	0.3809	1
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0286	0.3809	1
Entamoeba histolytica	Activator 1 140 kDa subunit, putative	0.0144	0.1316	0.3455
Trichomonas vaginalis	conserved hypothetical protein	0.0144	0.1316	0.3455
Mycobacterium ulcerans	NAD-dependent DNA ligase LigA	0.0144	0.1316	0.5
Trypanosoma cruzi	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.0144	0.1316	0.3455
Trichomonas vaginalis	replication factor C large subunit, putative	0.0144	0.1316	0.3455
Echinococcus multilocularis	nibrin	0.0144	0.1316	0.129
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0286	0.3809	1
Mycobacterium leprae	PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+])	0.0144	0.1316	0.5
Brugia malayi	serine/threonine-protein kinase plk-2	0.0286	0.3809	1
Toxoplasma gondii	poly(ADP-ribose) polymerase catalytic domain-containing protein	0.0144	0.1316	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0286	0.3809	1
Schistosoma mansoni	topbp1	0.0144	0.1316	0.129
Schistosoma mansoni	kinase	0.0145	0.1334	0.1309
Loa Loa (eye worm)	hypothetical protein	0.0144	0.1316	0.3404
Brugia malayi	hypothetical protein	0.0144	0.1316	0.3404
Trichomonas vaginalis	conserved hypothetical protein	0.0144	0.1316	0.3455
Treponema pallidum	DNA ligase (lig)	0.0144	0.1316	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0144	0.1316	0.3455
Brugia malayi	ATP dependent DNA ligase C terminal region family protein	0.0144	0.1316	0.3404
Trichomonas vaginalis	CAMK family protein kinase	0.0286	0.3809	1
Trypanosoma brucei	polo-like protein kinase	0.0286	0.3809	1
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0286	0.3809	1
Plasmodium vivax	replication factor C subunit 1, putative	0.0144	0.1316	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0286	0.3809	1
Trichomonas vaginalis	CAMK family protein kinase	0.0286	0.3809	1

Activities

No activities found for this compound.

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: CHEMBL2263176

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1837917