TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 626.801 | Formula: C38H42O6S
H donors: 0 H acceptors: 2 LogP: 6.56 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CC(c1ccc2c(c1)[C@H]1O[C@H](COCc3ccccc3)[C@H]([C@@H]([C@H]1CS2(=O)=O)OCc1ccccc1)OCc1ccccc1)(C)C
InChi: 1S/C38H42O6S/c1-38(2,3)30-19-20-34-31(21-30)35-32(26-45(34,39)40)36(42-23-28-15-9-5-10-16-28)37(43-24-29-17-11-6-12-18-29)33(44-35)25-41-22-27-13-7-4-8-14-27/h4-21,32-33,35-37H,22-26H2,1-3H3/t32-,33+,35+,36+,37+/m0/s1
InChiKey: XQPGLZYYVANGHO-BHQPXCIASA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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	0.0336204	0.169079	0.196039
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0491576	0.53139	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0491576	0.53139	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0692533	1	1
Onchocerca volvulus		0.0491576	0.53139	1
Leishmania major	cathepsin L-like protease	0.0491576	0.53139	0.454305
Brugia malayi	Cathepsin L-like precursor	0.0491576	0.53139	0.616123
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0336204	0.169079	0.196039
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0491576	0.53139	1
Loa Loa (eye worm)	fibroinase	0.0491576	0.53139	0.540936
Echinococcus multilocularis	cathepsin L cysteine protease	0.0491576	0.53139	0.616123
Echinococcus granulosus	cathepsin l1	0.0491576	0.53139	0.616123
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0491576	0.53139	1
Brugia malayi	cathepsin L-like precursor	0.0336204	0.169079	0.196039
Entamoeba histolytica	cysteine protease, putative	0.0491576	0.53139	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0491576	0.53139	0.616123
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0491576	0.53139	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0491576	0.53139	1
Entamoeba histolytica	cysteine proteinase, putative	0.0491576	0.53139	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0491576	0.53139	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0692533	1	1
Leishmania major	cathepsin L-like protease	0.0491576	0.53139	0.454305
Leishmania major	cysteine peptidase A (CPA)	0.0491576	0.53139	0.454305
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0633556	0.862473	1
Brugia malayi	Cathepsin L-like precursor	0.0491576	0.53139	0.616123
Giardia lamblia	Cathepsin B precursor	0.0324274	0.14126	0.5
Giardia lamblia	Cathepsin B precursor	0.0324274	0.14126	0.5
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0537161	0.637689	0.637689
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0491576	0.53139	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0324274	0.14126	0.14126
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0633556	0.862473	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0324274	0.14126	0.14126
Loa Loa (eye worm)	hypothetical protein	0.0491576	0.53139	0.540936
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0491576	0.53139	1
Brugia malayi	Cathepsin L-like precursor	0.0491576	0.53139	0.616123
Onchocerca volvulus		0.0491576	0.53139	1
Brugia malayi	Cathepsin L-like precursor	0.0491576	0.53139	0.616123
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0491576	0.53139	1
Brugia malayi	Cathepsin L-like precursor	0.0336204	0.169079	0.196039
Onchocerca volvulus	Cathepsin L homolog	0.0491576	0.53139	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0491576	0.53139	1
Trypanosoma cruzi	major cysteine proteinase, putative	0.0309282	0.106299	0.106299
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0491576	0.53139	1
Loa Loa (eye worm)	cysteine protease	0.0491576	0.53139	0.540936
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0491576	0.53139	1
Onchocerca volvulus		0.0491576	0.53139	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0692533	1	1
Leishmania major	cathepsin L-like protease	0.0491576	0.53139	0.454305
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0491576	0.53139	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0491576	0.53139	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0692533	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0336204	0.169079	0.318182
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0491576	0.53139	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0491576	0.53139	0.540936
Loa Loa (eye worm)	ctsf protein	0.0491576	0.53139	0.540936
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0692533	1	1
Echinococcus multilocularis	cathepsin b	0.0633556	0.862473	1
Echinococcus multilocularis	cysteine protease	0.0491576	0.53139	0.616123
Plasmodium vivax	vivapain-2	0.0491576	0.53139	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0692533	1	1
Leishmania major	cathepsin L-like protease	0.0491576	0.53139	0.454305
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0633556	0.862473	0.862473
Loa Loa (eye worm)	hypothetical protein	0.0336204	0.169079	0.0385722
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0491576	0.53139	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0324274	0.14126	0.265831
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0491576	0.53139	0.616123
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0692533	1	1
Echinococcus granulosus	cathepsin l1	0.0336204	0.169079	0.196039
Echinococcus multilocularis	cathepsin L cysteine protease	0.0491576	0.53139	0.616123
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0491576	0.53139	1
Entamoeba histolytica	cysteine proteinase, putative	0.0491576	0.53139	1
Echinococcus multilocularis	cathepsin b	0.0633556	0.862473	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0491576	0.53139	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0336204	0.169079	0.196039
Onchocerca volvulus		0.0491576	0.53139	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0692533	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0491576	0.53139	0.616123
Echinococcus granulosus	cathepsin b	0.0633556	0.862473	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0491576	0.53139	0.616123
Trypanosoma cruzi	cruzipain precursor, putative	0.0692533	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0692533	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0692533	1	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0491576	0.53139	0.616123
Leishmania major	cathepsin L-like protease	0.0692533	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0491576	0.53139	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0692533	1	1
Brugia malayi	Cathepsin L-like precursor	0.0491576	0.53139	0.616123
Plasmodium vivax	vivapain-2	0.0491576	0.53139	1
Leishmania major	cathepsin L-like protease	0.0692533	1	1
Brugia malayi	cathepsin B-like cysteine proteinase	0.0633556	0.862473	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0692533	1	1
Loa Loa (eye worm)	hypothetical protein	0.0336204	0.169079	0.0385722
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0692533	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0324274	0.14126	0.163785
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0491576	0.53139	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0491576	0.53139	1
Echinococcus granulosus	cathepsin b	0.0633556	0.862473	1
Loa Loa (eye worm)	hypothetical protein	0.0633556	0.862473	1
Onchocerca volvulus		0.0491576	0.53139	1
Leishmania major	cathepsin L-like protease	0.0692533	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0491576	0.53139	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0491576	0.53139	0.616123
Toxoplasma gondii	cathepsin CPL	0.0491576	0.53139	1
Brugia malayi	Cathepsin L-like precursor	0.0491576	0.53139	0.616123
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0633556	0.862473	1
Loa Loa (eye worm)	hypothetical protein	0.0336204	0.169079	0.0385722
Onchocerca volvulus		0.0491576	0.53139	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0491576	0.53139	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0491576	0.53139	0.53139
Leishmania major	cathepsin L-like protease	0.0491576	0.53139	0.454305
Brugia malayi	Papain family cysteine protease containing protein	0.0491576	0.53139	0.616123
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0491576	0.53139	1
Onchocerca volvulus	Cathepsin F homolog	0.0491576	0.53139	1
Giardia lamblia	Cathepsin B precursor	0.0324274	0.14126	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0633556	0.862473	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0491576	0.53139	1
Onchocerca volvulus		0.0491576	0.53139	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0491576	0.53139	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0336204	0.169079	0.318182
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0491576	0.53139	0.540936
Entamoeba histolytica	cysteine proteinase, putative	0.0336204	0.169079	0.318182
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0491576	0.53139	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0692533	1	1
Echinococcus multilocularis	cysteine protease	0.0491576	0.53139	0.616123
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0491576	0.53139	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.28 uM	Antimalarial activity against Plasmodium falciparum FCR3 after 48 hrs by parasite lactate dehydrogenase assay	ChEMBL.	25255435

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	25255435

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: CHEMBL3338926

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 932272