TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 438.488 | Formula: C26H27FO5
H donors: 0 H acceptors: 1 LogP: 4.37 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)CO[C@H]1C=C[C@@H]2O[C@H]1CC(=O)O[C@H](C/C=C\C2)c1ccc(cc1)F
InChi: 1S/C26H27FO5/c1-29-21-12-6-18(7-13-21)17-30-24-15-14-22-4-2-3-5-23(19-8-10-20(27)11-9-19)32-26(28)16-25(24)31-22/h2-3,6-15,22-25H,4-5,16-17H2,1H3/b3-2-/t22-,23-,24+,25+/m1/s1
InChiKey: FNMFLYZLSCIVCH-MLXFVMOGSA-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	tubulin gamma chain, putative	0.0025	0	0.5
Plasmodium falciparum	tubulin beta chain	0.0025	0	0.5
Schistosoma mansoni	hypothetical protein	0.0114	0.2984	0.5269
Schistosoma mansoni	transcription factor LCR-F1	0.0114	0.2984	0.5269
Toxoplasma gondii	beta-tubulin, putative	0.0025	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0126	0.3404	0.8539
Trypanosoma brucei	beta tubulin	0.0025	0	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0025	0	0.5
Echinococcus granulosus	aryl hydrocarbon receptor	0.0144	0.4006	0.4006
Trypanosoma brucei	beta tubulin	0.0025	0	0.5
Entamoeba histolytica	hypothetical protein	0.0114	0.2984	1
Leishmania major	beta tubulin	0.0025	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0144	0.3986	1
Leishmania major	beta tubulin	0.0025	0	0.5
Giardia lamblia	Beta tubulin	0.0025	0	0.5
Toxoplasma gondii	beta tubulin	0.0025	0	0.5
Leishmania major	beta tubulin	0.0025	0	0.5
Schistosoma mansoni	aryl hydrocarbon receptor	0.0194	0.5664	1
Brugia malayi	hypothetical protein	0.0114	0.2984	0.8767
Loa Loa (eye worm)	hypothetical protein	0.0127	0.3423	0.8588
Brugia malayi	bHLH-PAS transcription factor	0.0049	0.0824	0.2422
Entamoeba histolytica	hypothetical protein	0.0114	0.2984	1
Leishmania major	beta tubulin	0.0025	0	0.5
Leishmania major	beta tubulin	0.0025	0	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0025	0	0.5
Echinococcus multilocularis	transfer RNA-Lys	0.0049	0.0824	0.0824
Leishmania major	beta tubulin	0.0025	0	0.5
Trypanosoma brucei	beta tubulin	0.0025	0	0.5
Trypanosoma cruzi	beta tubulin, putative	0.0025	0	0.5
Leishmania major	beta tubulin	0.0025	0	0.5
Schistosoma mansoni	single-minded	0.0067	0.1407	0.2484
Brugia malayi	aryl hydrocarbon receptor AHR-1	0.0126	0.3404	1
Onchocerca volvulus		0.0144	0.3986	1
Leishmania major	beta tubulin	0.0025	0	0.5
Leishmania major	beta tubulin	0.0025	0	0.5
Leishmania major	beta tubulin	0.0025	0	0.5
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0323	1	1
Leishmania major	beta tubulin	0.0025	0	0.5
Leishmania major	beta tubulin	0.0025	0	0.5
Entamoeba histolytica	hypothetical protein	0.0114	0.2984	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0114	0.2984	0.2984
Trichomonas vaginalis	tubulin alpha chain, putative	0.0025	0	0.5
Mycobacterium ulcerans	putative regulatory protein	0.0049	0.0824	0.5
Leishmania major	beta tubulin	0.0025	0	0.5
Leishmania major	beta tubulin	0.0025	0	0.5
Leishmania major	beta tubulin	0.0025	0	0.5
Trichomonas vaginalis	tubulin beta chain, putative	0.0025	0	0.5
Trypanosoma brucei	beta tubulin	0.0025	0	0.5
Toxoplasma gondii	beta-1 tubulin, putative	0.0025	0	0.5
Leishmania major	beta tubulin	0.0025	0	0.5
Giardia lamblia	Beta tubulin	0.0025	0	0.5
Brugia malayi	PAS domain containing protein	0.0067	0.1407	0.4133
Echinococcus granulosus	single minded 2	0.0049	0.0824	0.0824
Giardia lamblia	Beta tubulin	0.0025	0	0.5
Leishmania major	beta tubulin	0.0025	0	0.5
Entamoeba histolytica	hypothetical protein	0.0114	0.2984	1
Echinococcus multilocularis	aryl hydrocarbon receptor	0.0144	0.4006	0.4006
Plasmodium vivax	tubulin beta chain, putative	0.0025	0	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0114	0.2984	0.2984
Leishmania major	beta tubulin	0.0025	0	0.5
Trichomonas vaginalis	tubulin, putative	0.0025	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 4.76 uM	Antiproliferative activtiy against human A375 cells assessed as growth inhibition after 48 hrs by MTT assay	ChEMBL.	23845251

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	23845251

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: CHEMBL2407408

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 1771789