TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 280.318 | Formula: C18H16O3
H donors: 1 H acceptors: 1 LogP: 4.39 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1OC)c1ccc2c(c1)cccc2O
InChi: 1S/C18H16O3/c1-20-17-9-7-13(11-18(17)21-2)12-6-8-15-14(10-12)4-3-5-16(15)19/h3-11,19H,1-2H3
InChiKey: IAIGVBSZDHGXIG-UHFFFAOYSA-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
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0144	0.0349	0.0317
Onchocerca volvulus		0.0517	0.1584	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0517	0.1584	0.2597
Brugia malayi	cell division control protein 2 homolog	0.0193	0.0512	0.048
Loa Loa (eye worm)	hypothetical protein	0.3059	1	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0144	0.0349	0.0317
Echinococcus granulosus	acetylcholinesterase	0.3059	1	1
Echinococcus granulosus	mitogen activated protein kinase	0.0882	0.2794	0.2769
Loa Loa (eye worm)	hypothetical protein	0.0517	0.1584	0.1556
Trypanosoma cruzi	cdc2-related kinase 1	0.0193	0.0512	0.1832
Schistosoma mansoni	carbonic anhydrase	0.0597	0.1848	0.1821
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0517	0.1584	0.1556
Onchocerca volvulus		0.0517	0.1584	1
Onchocerca volvulus		0.0517	0.1584	1
Trichomonas vaginalis	conserved hypothetical protein	0.144	0.464	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0517	0.1584	0.2738
Echinococcus granulosus	BC026374 protein S09 family	0.0517	0.1584	0.1556
Echinococcus granulosus	cyclin dependent kinase 1	0.0193	0.0512	0.048
Loa Loa (eye worm)	hypothetical protein	0.0517	0.1584	0.1556
Trypanosoma brucei	carbonic anhydrase-like protein	0.0144	0.0349	0.125
Schistosoma mansoni	acetylcholinesterase	0.0517	0.1584	0.1556
Brugia malayi	Carboxylesterase family protein	0.0517	0.1584	0.1556
Schistosoma mansoni	gliotactin	0.0517	0.1584	0.1556
Loa Loa (eye worm)	hypothetical protein	0.0183	0.0479	0.0447
Trypanosoma brucei	protein kinase, putative	0.0882	0.2794	1
Trichomonas vaginalis	conserved hypothetical protein	0.144	0.464	1
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.0597	0.1848	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0517	0.1584	0.1556
Loa Loa (eye worm)	hypothetical protein	0.0517	0.1584	0.1556
Brugia malayi	Carboxylesterase family protein	0.0517	0.1584	0.1556
Brugia malayi	Protein kinase domain containing protein	0.0193	0.0512	0.048
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0144	0.0349	0.125
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0882	0.2794	1
Brugia malayi	MAP kinase sur-1	0.0882	0.2794	0.2769
Echinococcus granulosus	mitogen activated protein kinase 3	0.0882	0.2794	0.2769
Loa Loa (eye worm)	acetylcholinesterase 1	0.3059	1	1
Echinococcus granulosus	carbonic anhydrase II	0.0144	0.0349	0.0317
Giardia lamblia	Kinase, CMGC MAPK	0.0882	0.2794	1
Echinococcus multilocularis	acetylcholinesterase	0.3059	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0882	0.2794	0.2769
Trichomonas vaginalis	spcc417.12 protein, putative	0.0517	0.1584	0.2597
Brugia malayi	Carboxylesterase family protein	0.0517	0.1584	0.1556
Loa Loa (eye worm)	carboxylesterase	0.0517	0.1584	0.1556
Echinococcus multilocularis	cyclin dependent kinase 5	0.0193	0.0512	0.048
Echinococcus granulosus	carboxylesterase 5A	0.3059	1	1
Leishmania major	carbonic anhydrase family protein, putative	0.0597	0.1848	0.6132
Loa Loa (eye worm)	hypothetical protein	0.0517	0.1584	0.1556
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.1149	0.3676	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0144	0.0349	0.0317
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0144	0.0349	0.0317
Trypanosoma cruzi	cdc2-related kinase 1	0.0193	0.0512	0.1832
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0517	0.1584	0.1556
Loa Loa (eye worm)	hypothetical protein	0.0517	0.1584	0.1556
Echinococcus multilocularis	cyclin dependent kinase 1	0.0193	0.0512	0.048
Trichomonas vaginalis	CMGC family protein kinase	0.0882	0.2794	0.5528
Trichomonas vaginalis	CMGC family protein kinase	0.0882	0.2794	0.5528
Brugia malayi	hypothetical protein	0.0517	0.1584	0.1556
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0193	0.0512	0.0665
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0193	0.0512	0.048
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.0306	0.0885	0.031
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0882	0.2794	0.2769
Echinococcus granulosus	cyclin dependent kinase	0.0193	0.0512	0.048
Echinococcus multilocularis	para nitrobenzyl esterase	0.0517	0.1584	0.1556
Trichomonas vaginalis	CMGC family protein kinase	0.0882	0.2794	0.5528
Schistosoma mansoni	serine/threonine protein kinase	0.0193	0.0512	0.048
Plasmodium falciparum	protein kinase 5	0.0193	0.0512	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0517	0.1584	0.1556
Loa Loa (eye worm)	carboxylesterase	0.3059	1	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0517	0.1584	0.1556
Mycobacterium ulcerans	carbonic anhydrase	0.0597	0.1848	0.3983
Loa Loa (eye worm)	carbonic anhydrase 3	0.0144	0.0349	0.0317
Loa Loa (eye worm)	carboxylesterase	0.0517	0.1584	0.1556
Mycobacterium ulcerans	carbonic anhydrase	0.144	0.464	1
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0193	0.0512	0.0665
Trypanosoma brucei	cdc2-related kinase 3	0.0193	0.0512	0.1832
Onchocerca volvulus		0.0517	0.1584	1
Chlamydia trachomatis	sulfate transporter	0.0038	0	0.5
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0882	0.2794	1
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0882	0.2794	0.2769
Schistosoma mansoni	BC026374 protein (S09 family)	0.0517	0.1584	0.1556
Echinococcus multilocularis	acetylcholinesterase	0.3059	1	1
Echinococcus multilocularis	cyclin dependent kinase	0.0193	0.0512	0.048
Trypanosoma brucei	cdc2-related kinase 1	0.0193	0.0512	0.1832
Echinococcus multilocularis	mitogen activated protein kinase	0.0882	0.2794	0.2769
Loa Loa (eye worm)	hypothetical protein	0.0517	0.1584	0.1556
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.057	0.1759	0.3344
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0517	0.1584	0.1556
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0517	0.1584	0.2738
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0882	0.2794	1
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0193	0.0512	0.048
Loa Loa (eye worm)	hypothetical protein	0.3059	1	1
Echinococcus multilocularis	neuroligin	0.0517	0.1584	0.1556
Onchocerca volvulus		0.0517	0.1584	1
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0193	0.0512	0.1832
Echinococcus granulosus	acetylcholinesterase	0.3059	1	1
Brugia malayi	Carboxylesterase family protein	0.3059	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0517	0.1584	0.1556
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0882	0.2794	1
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0882	0.2794	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.3059	1	1
Brugia malayi	Carboxylesterase family protein	0.0517	0.1584	0.1556
Entamoeba histolytica	carbonic anhydrase, putative	0.0597	0.1848	1
Echinococcus multilocularis	carbonic anhydrase II	0.0144	0.0349	0.0317
Trypanosoma cruzi	cdc2-related kinase 3	0.0193	0.0512	0.1832
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0193	0.0512	0.048
Echinococcus granulosus	neuroligin	0.0517	0.1584	0.1556
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0882	0.2794	1
Plasmodium vivax	protein kinase Crk2	0.0193	0.0512	1
Echinococcus granulosus	cyclin dependent kinase 5	0.0193	0.0512	0.048
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0144	0.0349	0.0317
Echinococcus multilocularis	cyclin dependent kinase 1	0.0193	0.0512	0.048
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0193	0.0512	0.048
Trichomonas vaginalis	CMGC family protein kinase	0.0882	0.2794	0.5528
Mycobacterium ulcerans	carboxylesterase, LipT	0.0517	0.1584	0.3414
Schistosoma mansoni	serine/threonine protein kinase	0.0193	0.0512	0.048
Loa Loa (eye worm)	hypothetical protein	0.0517	0.1584	0.1556
Echinococcus granulosus	para nitrobenzyl esterase	0.0517	0.1584	0.1556
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0517	0.1584	0.2738
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0882	0.2794	1
Echinococcus multilocularis	carboxylesterase 5A	0.3059	1	1
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0882	0.2794	1
Trypanosoma cruzi	cdc2-related kinase 3	0.0193	0.0512	0.1832
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0144	0.0349	0.125

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 45 %	Inhibition of human placental cytosolic 17beta-HSD1 at 1 uM by HPLC analysis	ChEMBL.	21972996
Inhibition (binding)	= 49 %	Inhibition of human placental microsomal 17beta-HSD2 at 1 uM by HPLC analysis	ChEMBL.	21972996

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: CHEMBL1917884

Bibliographic References

1 literature reference was 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 1567021