TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 517.697 | Formula: C30H47NO6
H donors: 2 H acceptors: 5 LogP: 6.26 Rotable bonds: 4
Rule of 5 violations (Lipinski): 2
SMILES: CCOC(=O)[C@@H]1CCC[C@H]1[C@@H]1C/C=C/C=C(/C#N)\[C@H](O)[C@@H](C)C[C@@H](C[C@@H](C[C@@H]([C@H](CC(=O)O1)O)C)C)C
InChi: 1S/C30H47NO6/c1-6-36-30(35)25-12-9-11-24(25)27-13-8-7-10-23(18-31)29(34)22(5)16-20(3)14-19(2)15-21(4)26(32)17-28(33)37-27/h7-8,10,19-22,24-27,29,32,34H,6,9,11-17H2,1-5H3/b8-7+,23-10-/t19-,20+,21-,22-,24+,25+,26-,27-,29+/m0/s1
InChiKey: GIGNUNNBHDZJIO-OFJYFGCMSA-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	0.0437102	0.050834	0.552305
Echinococcus multilocularis	cathepsin b	0.0621832	0.0920398	0.0920398
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0437102	0.050834	0.050834
Leishmania major	cathepsin L-like protease	0.0437102	0.050834	1
Loa Loa (eye worm)	ctsf protein	0.0437102	0.050834	0.552305
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0437102	0.050834	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0437102	0.050834	0.050834
Trypanosoma cruzi	cysteine peptidase, putative	0.0235603	0.00588784	0.0639706
Mycobacterium leprae	Probable anthranilate phosphoribosyltransferase TrpD	0.1302	0.243758	0.5
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0235603	0.00588784	0.0639706
Brugia malayi	Cathepsin L-like precursor	0.0437102	0.050834	0.552305
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0437102	0.050834	0.050834
Entamoeba histolytica	cysteine proteinase, putative	0.0437102	0.050834	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0437102	0.050834	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0437102	0.050834	1
Mycobacterium ulcerans	thymidine phosphorylase	0.469231	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0621832	0.0920398	1
Onchocerca volvulus		0.0437102	0.050834	1
Brugia malayi	Papain family cysteine protease containing protein	0.0235603	0.00588784	0.0639706
Brugia malayi	Papain family cysteine protease containing protein	0.0437102	0.050834	0.552305
Echinococcus granulosus	thymidine phosphorylase	0.469231	1	1
Brugia malayi	Serotonin receptor	0.0426574	0.0484858	0.526792
Entamoeba histolytica	cysteine proteinase, putative	0.0299716	0.0201889	0.318182
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0621832	0.0920398	1
Loa Loa (eye worm)	cysteine protease	0.0437102	0.050834	0.552305
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0235603	0.00588784	0.0639706
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0437102	0.050834	1
Brugia malayi	Cathepsin L-like precursor	0.0437102	0.050834	0.552305
Trypanosoma cruzi	cysteine proteinase, putative	0.0235603	0.00588784	0.0639706
Trypanosoma cruzi	cysteine proteinase, putative	0.0235603	0.00588784	0.0639706
Brugia malayi	Cathepsin L-like precursor	0.0437102	0.050834	0.552305
Schistosoma mansoni	cathepsin F (C01 family)	0.0437102	0.050834	0.552305
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0437102	0.050834	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0437102	0.050834	1
Echinococcus multilocularis	thymidine phosphorylase	0.469231	1	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0437102	0.050834	0.552305
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0299716	0.0201889	0.21935
Leishmania major	cathepsin L-like protease	0.0437102	0.050834	1
Echinococcus multilocularis	cysteine protease	0.0437102	0.050834	0.050834
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0437102	0.050834	1
Leishmania major	cysteine peptidase A (CPA)	0.0437102	0.050834	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0437102	0.050834	1
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0332966	0.0276055	0.29993
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0437102	0.050834	1
Onchocerca volvulus		0.0437102	0.050834	1
Echinococcus granulosus	cathepsin l1	0.0437102	0.050834	0.050834
Leishmania major	cathepsin L-like protease	0.0437102	0.050834	1
Echinococcus multilocularis	conserved hypothetical protein	0.0626906	0.0931718	0.0931718
Onchocerca volvulus		0.0437102	0.050834	1
Leishmania major	cathepsin L-like protease	0.0437102	0.050834	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0235603	0.00588784	0.0639706
Brugia malayi	cathepsin L-like precursor	0.0299716	0.0201889	0.21935
Mycobacterium tuberculosis	Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase)	0.469231	1	1
Loa Loa (eye worm)	hypothetical protein	0.0437102	0.050834	0.552305
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0437102	0.050834	1
Leishmania major	C-8 sterol isomerase-like protein	0.0332966	0.0276055	0.543052
Onchocerca volvulus		0.0437102	0.050834	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0437102	0.050834	0.552305
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0437102	0.050834	1
Onchocerca volvulus		0.0437102	0.050834	1
Entamoeba histolytica	cysteine protease, putative	0.0437102	0.050834	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0437102	0.050834	1
Toxoplasma gondii	cathepsin CPL	0.0437102	0.050834	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0437102	0.050834	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0621832	0.0920398	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0437102	0.050834	0.552305
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0313502	0.0232639	0.252759
Brugia malayi	Cathepsin L-like precursor	0.0299716	0.0201889	0.21935
Loa Loa (eye worm)	cathepsin B	0.0313502	0.0232639	0.252759
Echinococcus multilocularis	cathepsin L	0.0235603	0.00588784	0.00588784
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0437102	0.050834	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0437102	0.050834	1
Onchocerca volvulus	Cathepsin L homolog	0.0437102	0.050834	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0437102	0.050834	1
Loa Loa (eye worm)	hypothetical protein	0.0332966	0.0276055	0.29993
Loa Loa (eye worm)	hypothetical protein	0.0621832	0.0920398	1
Leishmania major	cathepsin L-like protease	0.0437102	0.050834	1
Loa Loa (eye worm)	hypothetical protein	0.0299716	0.0201889	0.21935
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0437102	0.050834	1
Brugia malayi	cathepsin B-like cysteine proteinase	0.0621832	0.0920398	1
Plasmodium vivax	vivapain-2	0.0437102	0.050834	1
Brugia malayi	Cathepsin L-like precursor	0.0299716	0.0201889	0.21935
Echinococcus granulosus	hypothetical protein	0.0635543	0.0950983	0.0950983
Echinococcus granulosus	cathepsin L cysteine protease	0.0235603	0.00588784	0.00588784
Echinococcus granulosus	cathepsin b	0.0621832	0.0920398	0.0920398
Echinococcus multilocularis	cathepsin L cysteine protease	0.0437102	0.050834	0.050834
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0313502	0.0232639	0.457645
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0235603	0.00588784	0.115825
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0313502	0.0232639	0.386598
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0437102	0.050834	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0313502	0.0232639	0.252759
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0437102	0.050834	1
Leishmania major	cathepsin L-like protease	0.0437102	0.050834	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0437102	0.050834	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0437102	0.050834	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0437102	0.050834	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0437102	0.050834	0.552305
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0299716	0.0201889	0.318182
Echinococcus multilocularis	cathepsin L cysteine protease	0.0437102	0.050834	0.050834
Loa Loa (eye worm)	hypothetical protein	0.0299716	0.0201889	0.21935
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0437102	0.050834	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0437102	0.050834	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0299716	0.0201889	0.21935
Giardia lamblia	Cathepsin B precursor	0.0313502	0.0232639	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0437102	0.050834	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0621832	0.0920398	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0437102	0.050834	1
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0332966	0.0276055	0.29993
Loa Loa (eye worm)	fibroinase	0.0437102	0.050834	0.552305
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0437102	0.050834	0.552305
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0437102	0.050834	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0235603	0.00588784	0.115825
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0437102	0.050834	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0313502	0.0232639	0.457645
Echinococcus granulosus	cysteine protease	0.0235603	0.00588784	0.00588784
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0437102	0.050834	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0437102	0.050834	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0437102	0.050834	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0437102	0.050834	1
Onchocerca volvulus		0.0437102	0.050834	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0437102	0.050834	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0437102	0.050834	0.552305
Schistosoma mansoni	cathepsin F (C01 family)	0.0437102	0.050834	0.552305
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0621832	0.0920398	1
Echinococcus multilocularis	cysteine protease	0.0437102	0.050834	0.050834
Leishmania major	cathepsin L-like protease	0.0437102	0.050834	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0437102	0.050834	1
Echinococcus granulosus	cathepsin b	0.0621832	0.0920398	0.0920398
Entamoeba histolytica	cysteine proteinase, putative	0.0437102	0.050834	1
Echinococcus granulosus	cathepsin l1	0.0299716	0.0201889	0.0201889
Trypanosoma cruzi	cysteine protease, putative	0.0235603	0.00588784	0.0639706
Onchocerca volvulus	Cathepsin F homolog	0.0437102	0.050834	1
Loa Loa (eye worm)	hypothetical protein	0.0299716	0.0201889	0.21935
Onchocerca volvulus		0.0437102	0.050834	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0437102	0.050834	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0437102	0.050834	0.552305
Echinococcus granulosus	cathepsin L	0.0235603	0.00588784	0.00588784
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0437102	0.050834	0.050834
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0437102	0.050834	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0437102	0.050834	1
Onchocerca volvulus	Cathepsin L homolog	0.0437102	0.050834	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0299716	0.0201889	0.318182
Leishmania major	cathepsin L-like protease	0.0437102	0.050834	1
Plasmodium vivax	vivapain-2	0.0437102	0.050834	1
Giardia lamblia	Cathepsin B precursor	0.0313502	0.0232639	0.5
Brugia malayi	Cathepsin L-like precursor	0.0437102	0.050834	0.552305
Brugia malayi	Cathepsin L-like precursor	0.0437102	0.050834	0.552305
Brugia malayi	Papain family cysteine protease containing protein	0.0235603	0.00588784	0.0639706
Giardia lamblia	Cathepsin B precursor	0.0313502	0.0232639	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0437102	0.050834	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0437102	0.050834	1
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0332966	0.0276055	0.543052
Echinococcus multilocularis	cathepsin b	0.0621832	0.0920398	0.0920398
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0235603	0.00588784	0.0639706
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0299716	0.0201889	0.21935

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 67.8 ng/ml	Antimalarial activity against Plasmodium falciparum K1 infected in human erythrocytes after 72 hrs by lactate dehydrogenase assay	ChEMBL.	23499502

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum		23499502

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: CHEMBL2349175

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 1757637