TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 646.853 | Formula: C40H54O7
H donors: 2 H acceptors: 5 LogP: 10.36 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: COCOc1ccc(cc1O)C(=O)C1=C(O)[C@]2(CC=C(C)C)C[C@@H]([C@@]([C@](C1=O)(C2=O)CC=C(C)C)(C)CCC=C(C)C)CC=C(C)C
InChi: 1S/C40H54O7/c1-25(2)12-11-19-38(9)30(15-13-26(3)4)23-39(20-17-27(5)6)35(43)33(36(44)40(38,37(39)45)21-18-28(7)8)34(42)29-14-16-32(31(41)22-29)47-24-46-10/h12-14,16-18,22,30,41,43H,11,15,19-21,23-24H2,1-10H3/t30-,38+,39-,40+/m0/s1
InChiKey: JVHKNBCNHQVWAO-RIRQGDDHSA-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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0019	0.0774	1
Echinococcus granulosus	cathepsin l1	0.0013	0.0276	0.1104
Trypanosoma cruzi	major cysteine proteinase, putative	0.0058	0.3776	0.7525
Echinococcus granulosus	cathepsin L cysteine protease	0.001	0.0044	0.0176
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0774	0.0774
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.5003	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.5003	1
Entamoeba histolytica	cysteine proteinase, putative	0.0019	0.0774	0.2968
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0013	0.0276	0.0276
Echinococcus multilocularis	cysteine protease	0.0019	0.0774	0.3092
Onchocerca volvulus		0.0019	0.0774	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0774	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0019	0.0774	0.3092
Schistosoma mansoni	cathepsin F (C01 family)	0.0019	0.0774	0.3092
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0019	0.0774	0.3092
Leishmania major	cathepsin L-like protease	0.0074	0.5003	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0074	0.5003	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0019	0.0774	0.3092
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0276	0.0276
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.5003	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0774	1
Leishmania major	cathepsin L-like protease	0.0074	0.5003	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.5003	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0019	0.0774	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0774	1
Entamoeba histolytica	hypothetical protein	0.0042	0.2503	1
Schistosoma mansoni	hypothetical protein	0.0042	0.2503	1
Brugia malayi	Papain family cysteine protease containing protein	0.0019	0.0774	0.0774
Loa Loa (eye worm)	cysteine protease	0.0019	0.0774	0.0774
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0019	0.0774	1
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0774	0.0774
Onchocerca volvulus	Cathepsin F homolog	0.0019	0.0774	1
Onchocerca volvulus		0.0019	0.0774	1
Echinococcus granulosus	cathepsin L	0.001	0.0044	0.0176
Brugia malayi	Papain family cysteine protease containing protein	0.001	0.0044	0.0044
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.2503	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0774	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0774	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0774	1
Entamoeba histolytica	cysteine proteinase, putative	0.0019	0.0774	0.2968
Loa Loa (eye worm)	fibroinase	0.0019	0.0774	0.0774
Schistosoma mansoni	cathepsin F (C01 family)	0.0013	0.0276	0.1104
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0019	0.0774	0.3092
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.5003	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.5003	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0774	1
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0774	0.0774
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0774	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.2503	1
Onchocerca volvulus	Cathepsin L homolog	0.0019	0.0774	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.2503	1
Brugia malayi	hypothetical protein	0.0042	0.2503	0.2503
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.5003	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0068	0.4506	0.8997
Brugia malayi	Cathepsin L-like precursor	0.0013	0.0276	0.0276
Trypanosoma cruzi	cysteine peptidase, putative	0.0074	0.5003	1
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0774	0.0774
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.5003	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0139	1	1
Onchocerca volvulus		0.0019	0.0774	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0019	0.0774	0.3092
Onchocerca volvulus		0.0019	0.0774	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0019	0.0774	0.3092
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0774	1
Leishmania major	cathepsin L-like protease	0.0074	0.5003	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0774	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0019	0.0774	0.1472
Toxoplasma gondii	cathepsin CPL	0.0019	0.0774	0.5
Brugia malayi	Papain family cysteine protease containing protein	0.001	0.0044	0.0044
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0276	0.0276
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0774	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0774	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0013	0.0276	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0774	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0019	0.0774	0.3092
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0774	0.0774
Brugia malayi	Cathepsin L-like precursor	0.0013	0.0276	0.0276
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.001	0.0044	0.0176
Loa Loa (eye worm)	MH2 domain-containing protein	0.0139	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0774	1
Onchocerca volvulus	Cathepsin L homolog	0.0019	0.0774	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.5003	1
Onchocerca volvulus		0.0019	0.0774	1
Entamoeba histolytica	hypothetical protein	0.0042	0.2503	1
Entamoeba histolytica	cysteine proteinase, putative	0.0013	0.0276	0.0944
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0774	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.001	0.0044	0.0176
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0276	0.0276
Plasmodium vivax	vivapain-2	0.0019	0.0774	1
Brugia malayi	cathepsin L-like precursor	0.0013	0.0276	0.0276
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.5003	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.001	0.0044	0.0176
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0019	0.0774	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0019	0.0774	0.0774
Entamoeba histolytica	hypothetical protein	0.0042	0.2503	1
Entamoeba histolytica	cysteine protease, putative	0.0019	0.0774	0.2968
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0013	0.0276	0.3182
Trypanosoma cruzi	cysteine peptidase, putative	0.0074	0.5003	1
Echinococcus multilocularis	cathepsin L	0.001	0.0044	0.0176
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0019	0.0774	0.0774
Echinococcus multilocularis	cysteine protease	0.0019	0.0774	0.3092
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0019	0.0774	1
Onchocerca volvulus		0.0019	0.0774	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0774	1
Onchocerca volvulus		0.0019	0.0774	1
Loa Loa (eye worm)	ctsf protein	0.0019	0.0774	0.0774
Echinococcus granulosus	cathepsin l1	0.0019	0.0774	0.3092
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0774	1
Plasmodium vivax	vivapain-2	0.0019	0.0774	1
Brugia malayi	Cathepsin L-like precursor	0.0019	0.0774	0.0774
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0774	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0774	0.0774
Entamoeba histolytica	hypothetical protein	0.0042	0.2503	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0774	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0774	1
Echinococcus granulosus	cysteine protease	0.001	0.0044	0.0176
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.0774	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0774	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0074	0.5003	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.5003	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.0774	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI (functional)	= 10.81 %	Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FcB1/Columbia infected in human erythrocytes assessed as parasite growth inhibition at 1 ug/ml after 24 hrs by [3H]-hypoxanthine incorporation assay relative to control	ChEMBL.	23727538
GI (functional)	= 13.24 %	Antitrypanosomal activity against bloodstream stage of Trypanosoma brucei brucei 93 assessed as parasite growth inhibition at 1 ug/ml after 72 hrs by resazurin reduction assay relative to control	ChEMBL.	23727538
GI (functional)	= 74.79 %	Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FcB1/Columbia infected in human erythrocytes assessed as parasite growth inhibition at 10 ug/ml after 24 hrs by [3H]-hypoxanthine incorporation assay relative to control	ChEMBL.	23727538
GI (functional)	= 92.48 %	Antitrypanosomal activity against bloodstream stage of Trypanosoma brucei brucei 93 assessed as parasite growth inhibition at 50 ug/ml after 72 hrs by resazurin reduction assay relative to control	ChEMBL.	23727538
GI (functional)	= 96.3 %	Antitrypanosomal activity against bloodstream stage of Trypanosoma brucei brucei 93 assessed as parasite growth inhibition at 10 ug/ml after 72 hrs by resazurin reduction assay relative to control	ChEMBL.	23727538
GI (functional)	= 99.64 %	Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FcB1/Columbia infected in human erythrocytes assessed as parasite growth inhibition at 50 ug/ml after 24 hrs by [3H]-hypoxanthine incorporation assay relative to control	ChEMBL.	23727538
IC50 (functional)	= 4.84 uM	Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FcB1/Columbia infected in human erythrocytes assessed as parasite growth inhibition after 24 hrs by [3H]-hypoxanthine incorporation assay	ChEMBL.	23727538
IC50 (functional)	= 14.63 uM	Leishmanicidal activity against promastigote stage of Leishmania donovani LV9 assessed as cell viability by MTT assay	ChEMBL.	23727538

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum		23727538
Leishmania donovani	ChEMBL23	23727538

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: CHEMBL2403394

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 1776900