TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 266.291 | Formula: C17H14O3
H donors: 0 H acceptors: 1 LogP: 3.81 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc2c(c1)cc(c(=O)o2)Cc1ccccc1
InChi: 1S/C17H14O3/c1-19-15-7-8-16-13(11-15)10-14(17(18)20-16)9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3
InChiKey: JKXJVLQFGQBEQF-UHFFFAOYSA-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

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Cannabinoid CB1 receptor	Starlite/ChEMBL	References
Homo sapiens	G protein-coupled receptor 55	Starlite/ChEMBL	References
Homo sapiens	cannabinoid receptor 2 (macrophage)	Starlite/ChEMBL	References

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
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.0519	0.2068	0.22
Mycobacterium ulcerans	epoxide hydrolase EphA	0.016	0.0591	0.0399
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.03	0.1167	0.2845
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0088	0.0755
Echinococcus multilocularis	lamin dm0	0.0028	0.0046	0.0395
Giardia lamblia	Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit	0.0031	0.0059	0.5
Plasmodium vivax	sulfate transporter, putative	0.0065	0.02	1
Schistosoma mansoni	hypothetical protein	0.0036	0.008	0.0195
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.03	0.1167	1
Loa Loa (eye worm)	6-phosphofructokinase	0.0115	0.0405	0.3471
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.0149	0.1273
Brugia malayi	phosphofructokinase	0.0115	0.0405	0.3471
Trypanosoma cruzi	ATP-dependent 6-phosphofructokinase, glycosomal	0.0115	0.0405	0.2122
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0088	0.0755
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0044	0.0377
Echinococcus granulosus	carbonic anhydrase	0.0111	0.039	0.3343
Loa Loa (eye worm)	hypothetical protein	0.0111	0.039	0.3343
Schistosoma mansoni	6-phosphofructokinase	0.0115	0.0405	0.0987
Loa Loa (eye worm)	hypothetical protein	0.0111	0.039	0.3343
Loa Loa (eye worm)	carbonic anhydrase 3	0.03	0.1167	1
Schistosoma mansoni	lamin	0.0028	0.0046	0.0112
Echinococcus multilocularis	carbonic anhydrase II	0.03	0.1167	1
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0046	0.0395
Leishmania major	carbonic anhydrase family protein, putative	0.1014	0.4103	1
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0046	0.0112
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0111	0.039	0.3343
Echinococcus multilocularis	carbonic anhydrase	0.0111	0.039	0.3343
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0046	0.0395
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0968	0.3915	0.4642
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.03	0.1167	1
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.03	0.1167	1
Trichomonas vaginalis	phosphofructokinase, putative	0.0115	0.0405	0.0348
Entamoeba histolytica	carbonic anhydrase, putative	0.1014	0.4103	1
Loa Loa (eye worm)	hypothetical protein	0.0111	0.039	0.3343
Trichomonas vaginalis	conserved hypothetical protein	0.2446	1	1
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.1014	0.4103	1
Schistosoma mansoni	hypothetical protein	0.0111	0.039	0.0951
Chlamydia trachomatis	sulfate transporter	0.0065	0.02	1
Schistosoma mansoni	carbonic anhydrase-related	0.0111	0.039	0.0951
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0111	0.039	0.3343
Trichomonas vaginalis	phosphofructokinase, putative	0.0115	0.0405	0.0348
Entamoeba histolytica	hypothetical protein	0.0038	0.0088	0.0071
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.1952	0.7965	1
Entamoeba histolytica	phosphofructokinase, putative	0.0115	0.0405	0.0855
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.03	0.1167	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.008	0.0684
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0149	0.1273
Mycobacterium ulcerans	6-phosphofructokinase	0.0115	0.0405	0.0209
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0046	0.0395
Loa Loa (eye worm)	hypothetical protein	0.0036	0.008	0.0684
Entamoeba histolytica	phosphofructokinase, putative	0.0115	0.0405	0.0855
Mycobacterium ulcerans	carbonic anhydrase	0.1014	0.4103	0.3983
Loa Loa (eye worm)	6-phosphofructokinase	0.0115	0.0405	0.3471
Entamoeba histolytica	hypothetical protein	0.0038	0.0088	0.0071
Schistosoma mansoni	lamin	0.0028	0.0046	0.0112
Plasmodium falciparum	carbonic anhydrase	0.0111	0.039	1
Entamoeba histolytica	phosphofructokinase, putative	0.0115	0.0405	0.0855
Loa Loa (eye worm)	phosphofructokinase	0.0115	0.0405	0.3471
Toxoplasma gondii	inorganic anion transporter, sulfate permease (SulP) family protein	0.0065	0.02	0.425
Echinococcus granulosus	intermediate filament protein	0.0028	0.0046	0.0395
Echinococcus multilocularis	carbonic anhydrase	0.0111	0.039	0.3343
Plasmodium falciparum	inorganic anion exchanger, inorganic anion antiporter	0.0065	0.02	0.425
Trypanosoma brucei	ATP-dependent 6-phosphofructokinase, glycosomal	0.0115	0.0405	0.2122
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0088	0.0215
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0046	0.0395
Brugia malayi	hypothetical protein	0.0038	0.0088	0.0755
Entamoeba histolytica	hypothetical protein	0.0038	0.0088	0.0071
Mycobacterium leprae	Probable transmembrane transport protein	0.0473	0.1879	0.3986
Echinococcus multilocularis	musashi	0.0028	0.0046	0.0395
Echinococcus granulosus	6 phosphofructokinase	0.0115	0.0405	0.3471
Schistosoma mansoni	carbonic anhydrase	0.0111	0.039	0.0951
Trichomonas vaginalis	phosphofructokinase, putative	0.0115	0.0405	0.0348
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.0149	0.1273
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0111	0.039	0.3343
Echinococcus multilocularis	lamin	0.0028	0.0046	0.0395
Onchocerca volvulus	Putative sulfate transporter	0.041	0.1618	1
Leishmania major	carbonic anhydrase-like protein	0.03	0.1167	0.2061
Brugia malayi	intermediate filament protein	0.0028	0.0046	0.0395
Onchocerca volvulus		0.041	0.1618	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0111	0.039	0.3343
Schistosoma mansoni	carbonic anhydrase-related	0.0111	0.039	0.0951
Schistosoma mansoni	carbonic anhydrase-related	0.0111	0.039	0.0951
Echinococcus granulosus	carbonic anhydrase	0.0111	0.039	0.3343
Brugia malayi	6-phosphofructokinase	0.0115	0.0405	0.3471
Echinococcus granulosus	lamin dm0	0.0028	0.0046	0.0395
Schistosoma mansoni	hypothetical protein	0.0038	0.0088	0.0215
Schistosoma mansoni	carbonic anhydrase	0.1014	0.4103	1
Echinococcus granulosus	carbonic anhydrase	0.0111	0.039	0.3343
Trichomonas vaginalis	conserved hypothetical protein	0.2446	1	1
Treponema pallidum	diphosphate--fructose-6-phosphate 1-phosphotransferase	0.0115	0.0405	1
Trichomonas vaginalis	phosphofructokinase, putative	0.0115	0.0405	0.0348
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0111	0.039	0.3343
Entamoeba histolytica	hypothetical protein	0.0038	0.0088	0.0071
Echinococcus multilocularis	carbonic anhydrase	0.0111	0.039	0.3343
Echinococcus granulosus	carbonic anhydrase II	0.03	0.1167	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.0149	0.1273
Trypanosoma brucei	carbonic anhydrase-like protein	0.03	0.1167	1
Schistosoma mansoni	6-phosphofructokinase	0.0115	0.0405	0.0987
Mycobacterium tuberculosis	Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase)	0.016	0.0591	0.0246
Toxoplasma gondii	hypothetical protein	0.0111	0.039	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0111	0.039	0.3343
Mycobacterium tuberculosis	Probable conserved transmembrane protein	0.0473	0.1879	0.195
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.03	0.1167	1
Echinococcus multilocularis	6 phosphofructokinase	0.0115	0.0405	0.3471
Echinococcus granulosus	lamin	0.0028	0.0046	0.0395
Brugia malayi	6-phosphofructokinase	0.0115	0.0405	0.3471
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.03	0.1167	0.2845

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 8 %	Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in rat brain cortical membrane at 10 uM	ChEMBL.	19278853
Activity (binding)	= 37 %	Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells at 10 uM	ChEMBL.	19278853
Activity (binding)	= 54 %	Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment at 10 uM incubated 60 mins prior to LPI addition by beta-arrestin translocation assay	ChEMBL.	23679955
IC50 (binding)	= 10 uM	Antagonist activity at human GPR55 transfected in CHO cells assessed as inhibition of LPI-induced beta-arrestin recruitment incubated 60 mins prior to LPI addition by beta-arrestin translocation assay	ChEMBL.	23679955
Ki (binding)	> 10 uM	Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells	ChEMBL.	19278853
Ki (binding)	>= 10 uM	Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in rat brain cortical membrane	ChEMBL.	19278853

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: CHEMBL511303

Bibliographic References

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1007963