TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 728.87 | Formula: C42H52N2O9
H donors: 0 H acceptors: 2 LogP: 4.59 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: COC1=C[C@@H]2[C@@H]3Cc4c([C@@]2(CC1=O)CCN3C)c(OCCOCCOc1c(OC)ccc2c1[C@]13CCN([C@@H](C2)[C@H]3C=C(C(=O)C1)OC)C)c(cc4)OC
InChi: 1S/C42H52N2O9/c1-43-13-11-41-23-31(45)35(49-5)21-27(41)29(43)19-25-7-9-33(47-3)39(37(25)41)52-17-15-51-16-18-53-40-34(48-4)10-8-26-20-30-28-22-36(50-6)32(46)24-42(28,38(26)40)12-14-44(30)2/h7-10,21-22,27-30H,11-20,23-24H2,1-6H3/t27-,28-,29+,30+,41-,42-/m1/s1
InChiKey: AXBQAYGNVBDGMJ-XLASSFDUSA-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	Cathepsin L-like precursor	0.0022	0.0018	0.0045
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0018	0.0029
Trichomonas vaginalis	hypothetical protein	0.0193	0.0441	0.0713
Entamoeba histolytica	eukaryotic initiation factor 4E, putative	0.0193	0.0441	0.1113
Onchocerca volvulus	Cathepsin L homolog	0.0022	0.0018	0.0401
Toxoplasma gondii	eukaryotic initiation factor-4E, putative	0.0193	0.0441	0.0425
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0018	0.0029
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0193	0.0441	0.0713
Onchocerca volvulus	Putative eukaryotic translation initiation factor 4e	0.0193	0.0441	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0018	0.0029
Plasmodium falciparum	eukaryotic translation initiation factor 4E	0.0193	0.0441	0.0425
Leishmania major	hypothetical protein, conserved	0.0193	0.0441	0.1073
Toxoplasma gondii	hypothetical protein	0.0193	0.0441	0.0425
Onchocerca volvulus		0.0022	0.0018	0.0401
Entamoeba histolytica	eukaryotic translation initiation factor 4E, putative	0.0193	0.0441	0.1113
Leishmania major	eukaryotic translation initiation factor-like	0.1621	0.3968	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0018	0.0029
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E-1	0.1621	0.3968	1
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E-4	0.0193	0.0441	0.1113
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E type 5, putative	0.0193	0.0441	0.1113
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0193	0.0441	0.0713
Trypanosoma brucei	Eukaryotic translation initiation factor 4E-1	0.1621	0.3968	1
Entamoeba histolytica	eukaryotic translation initiation factor 4E, putative	0.0193	0.0441	0.1113
Brugia malayi	eukaryotic translation initiation factor 4E-1	0.0193	0.0441	0.1113
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0022	0.0018	0.0029
Onchocerca volvulus	Cathepsin L homolog	0.0022	0.0018	0.0401
Giardia lamblia	Encystation-specific protease	0.1545	0.3778	0.3491
Echinococcus granulosus	cathepsin l1	0.0022	0.0018	0.0045
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0018	0.0029
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.1621	0.3968	0.6404
Loa Loa (eye worm)	eukaryotic translation initiation factor 4E type 3	0.0193	0.0441	0.1113
Entamoeba histolytica	hypothetical protein	0.0193	0.0441	0.1113
Echinococcus granulosus	eukaryotic translation initiation factor 4E type	0.0193	0.0441	0.1113
Brugia malayi	Cathepsin L-like precursor	0.0022	0.0018	0.0045
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0018	0.0045
Trichomonas vaginalis	eukaryotic translation initiation factor 4E type, putative	0.0193	0.0441	0.0713
Trichomonas vaginalis	conserved hypothetical protein	0.0193	0.0441	0.0713
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0018	0.0029
Entamoeba histolytica	eukaryotic translation initiation factor 4E, putative	0.1621	0.3968	1
Onchocerca volvulus		0.0022	0.0018	0.0401
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E-3	0.0193	0.0441	0.1113
Entamoeba histolytica	eukaryotic initiation factor 4E, putative	0.0193	0.0441	0.1113
Leishmania major	eukaryotic translation initiation factor 4e, putative	0.0193	0.0441	0.1073
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0018	0.0029
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0018	0.0029
Echinococcus multilocularis	eukaryotic translation initiation factor 4E	0.1621	0.3968	1
Entamoeba histolytica	translation initiation factor 4e, putative	0.0193	0.0441	0.1113
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E type 5, putative	0.0193	0.0441	0.1113
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0018	0.0029
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0018	0.0029
Onchocerca volvulus		0.0022	0.0018	0.0401
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0193	0.0441	0.0713
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0018	0.0029
Brugia malayi	Cathepsin L-like precursor	0.0022	0.0018	0.0045
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0193	0.0441	0.0713
Loa Loa (eye worm)	cysteine protease	0.0022	0.0018	0.0045
Schistosoma mansoni	eukaryotic translation initiation factor 4e	0.1621	0.3968	0.3968
Echinococcus granulosus	eukaryotic translation initiation factor 4E	0.1621	0.3968	1
Trichomonas vaginalis	conserved hypothetical protein	0.0193	0.0441	0.0713
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.1621	0.3968	0.6404
Entamoeba histolytica	eukaryotic translation initiation factor 4E, putative	0.0193	0.0441	0.1113
Onchocerca volvulus		0.0022	0.0018	0.0401
Entamoeba histolytica	hypothetical protein	0.0193	0.0441	0.1113
Entamoeba histolytica	cysteine proteinase, putative	0.0022	0.0018	0.0045
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0018	0.0029
Trichomonas vaginalis	eukaryotic translation initiation factor 4E type, putative	0.0193	0.0441	0.0713
Leishmania major	eukaryotic translation initiation factor eIF-4E, putative	0.1621	0.3968	1
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0193	0.0441	0.0713
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0018	0.0029
Trypanosoma cruzi	cruzipain precursor, putative	0.0022	0.0018	0.0045
Trypanosoma cruzi	cysteine peptidase, putative	0.0022	0.0018	0.0045
Trypanosoma cruzi	eukaryotic translation initiation factor 4E (eIF4E) interacting protein, putative	0.0193	0.0441	0.1113
Brugia malayi	Papain family cysteine protease containing protein	0.0022	0.0018	0.0045
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0018	0.0029
Brugia malayi	Eukaryotic translation initiation factor 4E type 3, putative	0.0193	0.0441	0.1113
Onchocerca volvulus		0.0022	0.0018	0.0401
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0193	0.0441	0.0713
Plasmodium vivax	translation initiation factor 4E, putative	0.0193	0.0441	0.0425
Loa Loa (eye worm)	translation initiation factor 4E	0.1621	0.3968	1
Plasmodium vivax	dipeptidyl aminopeptidase 3, putative	0.1545	0.3778	0.3767
Plasmodium falciparum	eukaryotic translation initiation factor 4E, putative	0.0193	0.0441	0.0425
Schistosoma mansoni	cathepsin F (C01 family)	0.0022	0.0018	0.0018
Loa Loa (eye worm)	eukaryotic translation initiation factor 4E-1	0.0193	0.0441	0.1113
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0018	0.0029
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0193	0.0441	0.0713
Loa Loa (eye worm)	fibroinase	0.0022	0.0018	0.0045
Trypanosoma brucei	Eukaryotic translation initiation factor 4E-4	0.0193	0.0441	0.1073
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0022	0.0018	0.0045
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.1545	0.3778	0.3491
Toxoplasma gondii	eukaryotic initiation factor-4E, putative	0.1621	0.3968	0.3957
Entamoeba histolytica	cysteine protease, putative	0.0022	0.0018	0.0045
Trichomonas vaginalis	eukaryotic translation initiation factor 4E type, putative	0.0193	0.0441	0.0713
Trichomonas vaginalis	eukaryotic translation initiation factor 4E type, putative	0.0193	0.0441	0.0713
Onchocerca volvulus		0.0022	0.0018	0.0401
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E-1	0.1621	0.3968	1
Onchocerca volvulus	Cathepsin F homolog	0.0022	0.0018	0.0401
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0018	0.0029
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.2524	0.6196	1
Trypanosoma brucei	Eukaryotic translation initiation factor 4E type 5	0.0193	0.0441	0.1073
Onchocerca volvulus		0.0022	0.0018	0.0401
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.1545	0.3778	0.3491
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0022	0.0018	0.0045
Leishmania major	hypothetical protein, conserved	0.0193	0.0441	0.1073
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0018	0.0029
Trypanosoma cruzi	cysteine peptidase, putative	0.0022	0.0018	0.0045
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E-4	0.0193	0.0441	0.1113
Trypanosoma cruzi	cysteine peptidase, putative	0.0022	0.0018	0.0045
Brugia malayi	Cathepsin L-like precursor	0.0022	0.0018	0.0045
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0018	0.0029
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0018	0.0029
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0193	0.0441	0.0713
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0018	0.0029
Trypanosoma brucei	Eukaryotic translation initiation factor 4E-3	0.0193	0.0441	0.1073
Toxoplasma gondii	cathepsin CPC2	0.1545	0.3778	0.3767
Leishmania major	eukaryotic translation initiation factor-like protein	0.1621	0.3968	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0018	0.0029
Brugia malayi	Cathepsin L-like precursor	0.0022	0.0018	0.0045
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0022	0.0018	0.0029
Brugia malayi	translation initiation factor 4E	0.1621	0.3968	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0022	0.0018	0.0045
Entamoeba histolytica	cysteine proteinase, putative	0.0022	0.0018	0.0045
Loa Loa (eye worm)	ctsf protein	0.0022	0.0018	0.0045
Plasmodium vivax	hypothetical protein, conserved	0.0193	0.0441	0.0425
Brugia malayi	Cathepsin L-like precursor	0.0022	0.0018	0.0045
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0018	0.0029
Schistosoma mansoni	cathepsin F (C01 family)	0.0022	0.0018	0.0018
Entamoeba histolytica	eukaryotic translation initiation factor 4E, putative	0.1621	0.3968	1
Trypanosoma brucei	Eukaryotic translation initiation factor 4E-2	0.0193	0.0441	0.1073
Trypanosoma cruzi	eukaryotic translation initiation factor 4E (eIF4E) interacting protein, putative	0.0193	0.0441	0.1113
Trichomonas vaginalis	eukaryotic translation initiation factor 4E type, putative	0.0193	0.0441	0.0713
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0018	0.0029
Trichomonas vaginalis	conserved hypothetical protein	0.0193	0.0441	0.0713
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.1621	0.3968	0.6404
Plasmodium falciparum	dipeptidyl aminopeptidase 3	0.1545	0.3778	0.3767
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.1621	0.3968	0.6404
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0022	0.0018	0.0045
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0022	0.0018	0.0045
Leishmania major	eukaryotic translation initiation factor, putative	0.0193	0.0441	0.1073

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (ADMET)	= 59.7 uM	Cytotoxicity against mouse RAW264.7 cells after 24 hrs by MTT assay	ChEMBL.	22325804

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: CHEMBL1951229

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 1615970