TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 641.662 | Formula: C33H39NO12
H donors: 5 H acceptors: 8 LogP: 2.38 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CCOC(=O)CCCNC1CC(OC(C1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)C
InChi: 1S/C33H39NO12/c1-5-44-22(36)10-7-11-34-19-12-23(45-15(2)28(19)37)46-21-14-33(42,16(3)35)13-18-25(21)32(41)27-26(30(18)39)29(38)17-8-6-9-20(43-4)24(17)31(27)40/h6,8-9,15,19,21,23,28,34,37,39,41-42H,5,7,10-14H2,1-4H3/t15?,19?,21-,23?,28?,33-/m0/s1
InChiKey: FQEDBWOXQXTLMN-FPFCAIFPSA-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 multilocularis	cysteine protease	0.0023	0.0889	0.0669
Brugia malayi	Cytochrome P450 family protein	0.0026	0.1244	0.1244
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.0889	0.0889
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.0889	0.0669
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0102	1	0.5
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0102	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0889	0.0889
Trypanosoma cruzi	cysteine peptidase, putative	0.0023	0.0889	0.0889
Leishmania major	cathepsin L-like protease	0.0023	0.0889	0.0669
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0023	0.0889	0.0889
Trypanosoma cruzi	cysteine peptidase, putative	0.0023	0.0889	0.0889
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0102	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0023	0.0889	0.0889
Onchocerca volvulus		0.0023	0.0889	0.0889
Onchocerca volvulus		0.0023	0.0889	0.0889
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0889	0.0889
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.0889	0.0889
Entamoeba histolytica	cysteine protease, putative	0.0023	0.0889	0.0889
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0102	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0889	0.0889
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.0889	0.0669
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0023	0.0889	0.0669
Echinococcus multilocularis	cathepsin L cysteine protease	0.0023	0.0889	0.0669
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0102	1	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0026	0.1244	0.1244
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.0889	0.0889
Onchocerca volvulus		0.0023	0.0889	0.0889
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.0889	0.0889
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0889	0.0889
Loa Loa (eye worm)	cytochrome P450 family protein	0.0026	0.1244	0.1244
Schistosoma mansoni	cathepsin F (C01 family)	0.0023	0.0889	0.0889
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0023	0.0889	0.0889
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0102	1	1
Loa Loa (eye worm)	cysteine protease	0.0023	0.0889	0.0889
Brugia malayi	Cytochrome P450 family protein	0.0056	0.4627	0.4627
Toxoplasma gondii	cathepsin CPL	0.0023	0.0889	0.0669
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0889	0.0889
Schistosoma mansoni	hypothetical protein	0.0018	0.0236	0.0236
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.0889	0.0669
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0102	1	1
Trypanosoma cruzi	cytochrome P450, putative	0.0026	0.1244	0.1244
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.0889	0.0889
Trypanosoma cruzi	cruzipain precursor, putative	0.0023	0.0889	0.0889
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0102	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0023	0.0889	0.0889
Treponema pallidum	ATP-dependent RNA helicase	0.0102	1	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0889	0.0889
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0102	1	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0102	1	1
Onchocerca volvulus		0.0023	0.0889	0.0889
Brugia malayi	Papain family cysteine protease containing protein	0.0023	0.0889	0.0889
Plasmodium vivax	RNA helicase-1, putative	0.0102	1	1
Brugia malayi	cytochrome P450	0.0018	0.0236	0.0236
Echinococcus granulosus	cytochrome P450 2K1	0.0018	0.0236	0.0236
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0889	0.0889
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0018	0.0236	0.0236
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0889	0.0889
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0023	0.0889	0.0889
Entamoeba histolytica	cysteine proteinase, putative	0.0023	0.0889	0.0889
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0026	0.1244	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0056	0.4627	0.4627
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0018	0.0236	0.0236
Brugia malayi	Cathepsin L-like precursor	0.0023	0.0889	0.0889
Onchocerca volvulus		0.0023	0.0889	0.0889
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0023	0.0889	0.0889
Trypanosoma cruzi	cytochrome P450, putative	0.0026	0.1244	0.1244
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0102	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.0889	0.0669
Echinococcus multilocularis	cathepsin L cysteine protease	0.0023	0.0889	0.0669
Echinococcus multilocularis	cysteine protease	0.0023	0.0889	0.0669
Loa Loa (eye worm)	cytochrome P450	0.0018	0.0236	0.0236
Leishmania major	cysteine peptidase A (CPA)	0.0023	0.0889	0.0669
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0023	0.0889	0.0889
Trypanosoma cruzi	cysteine peptidase, putative	0.0023	0.0889	0.0889
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0023	0.0889	0.0669
Loa Loa (eye worm)	CYP4Cod1	0.0026	0.1244	0.1244
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.0889	0.0669
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.0889	0.0669
Mycobacterium leprae	Conserved hypothetical protein	0.0018	0.0236	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.0889	0.0669
Brugia malayi	Cathepsin L-like precursor	0.0023	0.0889	0.0889
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.0889	0.0669
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0102	1	1
Brugia malayi	Cytochrome P450 family protein	0.0026	0.1244	0.1244
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.0889	0.0669
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0102	1	1
Loa Loa (eye worm)	fibroinase	0.0023	0.0889	0.0889
Leishmania major	cytochrome p450-like protein	0.0026	0.1244	0.1033
Leishmania major	eukaryotic initiation factor 4a, putative	0.0102	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.0889	0.0889
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0889	0.0889
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.0889	0.0669
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.0889	0.0889
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0102	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0023	0.0889	0.0889
Onchocerca volvulus	Cathepsin F homolog	0.0023	0.0889	0.0889
Echinococcus granulosus	cathepsin l1	0.0023	0.0889	0.0889
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0102	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0889	0.0889
Brugia malayi	Cathepsin L-like precursor	0.0023	0.0889	0.0889
Loa Loa (eye worm)	ctsf protein	0.0023	0.0889	0.0889
Leishmania major	cathepsin L-like protease	0.0023	0.0889	0.0669
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0018	0.0236	0.0236
Leishmania major	cathepsin L-like protease	0.0023	0.0889	0.0669
Entamoeba histolytica	cysteine proteinase, putative	0.0023	0.0889	0.0889
Brugia malayi	Cathepsin L-like precursor	0.0023	0.0889	0.0889
Schistosoma mansoni	cytochrome P450	0.0018	0.0236	0.0236
Leishmania major	eukaryotic initiation factor 4a, putative	0.0102	1	1
Leishmania major	cathepsin L-like protease	0.0023	0.0889	0.0669
Mycobacterium leprae	putative cytochrome p450	0.0018	0.0236	0.5
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0102	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0889	0.0889
Brugia malayi	Cathepsin L-like precursor	0.0023	0.0889	0.0889
Onchocerca volvulus		0.0023	0.0889	0.0889
Onchocerca volvulus	Cathepsin L homolog	0.0023	0.0889	0.0889
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.0889	0.0669
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0889	0.0889
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0889	0.0889
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.0889	0.0889
Onchocerca volvulus		0.0023	0.0889	0.0889
Trypanosoma brucei	cytochrome P450, putative	0.0026	0.1244	0.1033
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0102	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.0889	0.0889
Brugia malayi	Cytochrome P450 family protein	0.0018	0.0236	0.0236
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0102	1	1
Leishmania major	cathepsin L-like protease	0.0023	0.0889	0.0669
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0889	0.0889
Trypanosoma cruzi	cysteine peptidase, putative	0.0023	0.0889	0.0889
Leishmania major	cathepsin L-like protease	0.0023	0.0889	0.0669
Brugia malayi	Cathepsin L-like precursor	0.0023	0.0889	0.0889
Leishmania major	cathepsin L-like protease	0.0023	0.0889	0.0669
Loa Loa (eye worm)	hypothetical protein	0.0102	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0889	0.0889
Leishmania major	cathepsin L-like protease	0.0023	0.0889	0.0669

Activities

Activity type	Activity value	Assay description	Source	Reference
Change in Tm (ADMET)	= 8.4	Compound was evaluated for the change in Tm of isolated helical DNA in solution.	ChEMBL.	3761325
ED50 (functional)	= 0.37 uM	Compound was evaluated for the 50% inhibition of the incorporation of [3H]- thymidine in the RNA (inhibition of synthesis in leukemia L1210 cells)	ChEMBL.	3761325
ED50 (functional)	= 0.37 uM	Compound was evaluated for the 50% inhibition of the incorporation of [3H]- thymidine in the RNA (inhibition of synthesis in leukemia L1210 cells)	ChEMBL.	3761325
ED50 (functional)	= 1.3 uM	Compound was evaluated for the 50% inhibition of the incorporation of [3H]- thymidine in the DNA (inhibition of synthesis in leukemia L1210 cells)	ChEMBL.	3761325
ED50 (functional)	= 1.3 uM	Compound was evaluated for the 50% inhibition of the incorporation of [3H]- thymidine in the DNA (inhibition of synthesis in leukemia L1210 cells)	ChEMBL.	3761325
logD	= 2.04	Partition coefficient of the compound in octanol-phosphate buffer at pH 7.4	ChEMBL.	3761325

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 104609