TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 440.615 | Formula: C28H40O4
H donors: 2 H acceptors: 3 LogP: 6.02 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(C/C=C(/CC2=C(CC(O)(C)C)C(=O)[C@@]3([C@](C2)(C)CCC3)C)\C)c(c(c1)C)O
InChi: 1S/C28H40O4/c1-18(9-10-20-15-22(32-7)14-19(2)24(20)29)13-21-16-27(5)11-8-12-28(27,6)25(30)23(21)17-26(3,4)31/h9,14-15,29,31H,8,10-13,16-17H2,1-7H3/b18-9+/t27-,28-/m1/s1
InChiKey: FFNCYUFWSPYUFV-FIAZMKCYSA-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	PHD finger protein rhinoceros	0.0034	0.2129	0.1576
Trypanosoma cruzi	cysteine peptidase, putative	0.0075	0.624	1
Onchocerca volvulus		0.002	0.0657	0.3085
Brugia malayi	jmjC domain containing protein	0.0041	0.2857	0.2857
Loa Loa (eye worm)	cysteine protease	0.002	0.0657	0.113
Loa Loa (eye worm)	fibroinase	0.002	0.0657	0.113
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.0657	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.624	0.5
Brugia malayi	Bromodomain containing protein	0.0034	0.2129	0.2129
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.002	0.0657	1
Echinococcus granulosus	cathepsin l1	0.002	0.0657	0.0657
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0034	0.2129	0.2776
Loa Loa (eye worm)	PHD-finger family protein	0.0034	0.2129	0.3663
Echinococcus granulosus	cathepsin l cysteine peptidase	0.002	0.0657	0.0657
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.002	0.0657	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0075	0.624	1
Brugia malayi	Cathepsin L-like precursor	0.002	0.0657	0.0657
Echinococcus multilocularis	peregrin	0.0034	0.2129	0.1576
Echinococcus granulosus	peregrin	0.0034	0.2129	0.2129
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.0657	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0041	0.2857	0.3725
Leishmania major	cathepsin L-like protease	0.0075	0.624	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0075	0.624	1
Brugia malayi	Cathepsin L-like precursor	0.002	0.0657	0.0657
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.0657	1
Onchocerca volvulus		0.002	0.0657	0.3085
Leishmania major	cathepsin L-like protease	0.0075	0.624	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.002	0.0657	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0041	0.2857	0.3725
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.0657	1
Toxoplasma gondii	PHD-finger domain-containing protein	0.0034	0.2129	1
Brugia malayi	Cathepsin L-like precursor	0.002	0.0657	0.0657
Echinococcus granulosus	cathepsin L cysteine proteinase	0.002	0.0657	0.0657
Brugia malayi	Cathepsin L-like precursor	0.002	0.0657	0.0657
Echinococcus granulosus	lysine specific demethylase 5A	0.0041	0.2857	0.2857
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.624	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.0657	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.624	0.5
Echinococcus multilocularis	lysine specific demethylase 5A	0.0041	0.2857	0.2355
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.0657	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.002	0.0657	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.624	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.0657	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.624	0.5
Giardia lamblia	PHD finger protein 15	0.0034	0.2129	0.5
Brugia malayi	Cathepsin L-like precursor	0.002	0.0657	0.0657
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.002	0.0657	1
Onchocerca volvulus		0.002	0.0657	0.3085
Schistosoma mansoni	cathepsin F (C01 family)	0.002	0.0657	0.0856
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0068	0.5583	0.8824
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.0657	1
Echinococcus granulosus	PHD finger protein rhinoceros	0.0034	0.2129	0.2129
Entamoeba histolytica	cysteine protease, putative	0.002	0.0657	1
Echinococcus multilocularis	jumonji domain containing protein	0.0048	0.3484	0.3026
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.002	0.0657	1
Loa Loa (eye worm)	ctsf protein	0.002	0.0657	0.113
Loa Loa (eye worm)	jmjC domain-containing protein	0.0071	0.5813	1
Entamoeba histolytica	cysteine proteinase, putative	0.002	0.0657	1
Plasmodium vivax	hypothetical protein, conserved	0.0034	0.2129	1
Schistosoma mansoni	cathepsin F (C01 family)	0.002	0.0657	0.0856
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.002	0.0657	1
Schistosoma mansoni	hypothetical protein	0.0034	0.2129	0.2776
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.624	0.5
Loa Loa (eye worm)	hypothetical protein	0.002	0.0657	0.113
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.0657	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.624	0.5
Toxoplasma gondii	PHD-finger domain-containing protein	0.0034	0.2129	1
Brugia malayi	Cathepsin L-like precursor	0.002	0.0657	0.0657
Onchocerca volvulus		0.002	0.0657	0.3085
Trypanosoma cruzi	major cysteine proteinase, putative	0.0059	0.462	0.7098
Trypanosoma cruzi	cruzipain precursor, putative	0.0075	0.624	1
Echinococcus granulosus	jumonji domain containing protein	0.0048	0.3484	0.3484
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.624	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.624	0.5
Plasmodium falciparum	phd finger protein, putative	0.0034	0.2129	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.2129	0.3663
Onchocerca volvulus	Cathepsin L homolog	0.002	0.0657	0.3085
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.0657	1
Onchocerca volvulus		0.002	0.0657	0.3085
Onchocerca volvulus		0.002	0.0657	0.3085
Brugia malayi	PHD-finger family protein	0.0034	0.2129	0.2129
Loa Loa (eye worm)	jmjC domain-containing protein	0.0041	0.2857	0.4915
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.624	0.5
Onchocerca volvulus	Cathepsin L homolog	0.002	0.0657	0.3085
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.002	0.0657	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.0657	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.0657	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.0657	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.002	0.0657	0.113
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.002	0.0657	1
Onchocerca volvulus		0.002	0.0657	0.3085
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.624	0.5
Brugia malayi	Papain family cysteine protease containing protein	0.002	0.0657	0.0657
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.0657	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.002	0.0657	1
Onchocerca volvulus	Alhambra homolog	0.0034	0.2129	1
Entamoeba histolytica	cysteine proteinase, putative	0.002	0.0657	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.4601	0.7915
Schistosoma mansoni	jumonji domain containing protein	0.0089	0.7671	1
Onchocerca volvulus	Cathepsin F homolog	0.002	0.0657	0.3085
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.002	0.0657	1
Leishmania major	cathepsin L-like protease	0.0075	0.624	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.002	0.0657	0.113

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	> 100 ug ml-1	Antibacterial activity against Escherichia coli ATCC 35049 after 48 hrs by microtiter broth dilution method	ChEMBL.	18980381

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: CHEMBL575826

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1073972