TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 294.387 | Formula: C20H22O2
H donors: 1 H acceptors: 2 LogP: 4.99 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: CC1=C(/C=C/C#Cc2ccccc2C(=O)O)C(CCC1)(C)C
InChi: 1S/C20H22O2/c1-15-9-8-14-20(2,3)18(15)13-7-5-11-16-10-4-6-12-17(16)19(21)22/h4,6-7,10,12-13H,8-9,14H2,1-3H3,(H,21,22)/b13-7+
InChiKey: XJDWNAKSTIPXAY-NTUHNPAUSA-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
Homo sapiens	retinoic acid receptor, alpha	Starlite/ChEMBL	No references
Homo sapiens	retinoic acid receptor, beta	Starlite/ChEMBL	No references
Homo sapiens	retinoic acid receptor, gamma	Starlite/ChEMBL	No references
Homo sapiens	retinoid X receptor, alpha	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	retinoic acid receptor RXR	Get druggable targets OG5_130073	All targets in OG5_130073
Brugia malayi	nuclear hormone receptor	Get druggable targets OG5_131607	All targets in OG5_131607
Schistosoma japonicum	ko:K08524 nuclear receptor, subfamily 2, group B, member 1, putative	Get druggable targets OG5_130073	All targets in OG5_130073
Echinococcus granulosus	retinoic acid receptor rxr beta a	Get druggable targets OG5_130073	All targets in OG5_130073
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	Get druggable targets OG5_130073	All targets in OG5_130073
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	Get druggable targets OG5_131607	All targets in OG5_131607
Loa Loa (eye worm)	nuclear receptor nhr-7B	Get druggable targets OG5_131607	All targets in OG5_131607
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131607	All targets in OG5_131607

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	ecdysteroid receptor	retinoid X receptor, alpha	435 aa	352 aa	23.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0089	0.0501	0.0381
Echinococcus granulosus	NDR protein kinase	0.0089	0.0501	0.0381
Toxoplasma gondii	ribonucleoside-diphosphate reductase large chain	0.0419	0.4822	1
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0089	0.0501	0.007
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0089	0.0501	0.007
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0089	0.0501	0.1039
Mycobacterium tuberculosis	Ribonucleoside-diphosphate reductase (beta chain) NrdB (ribonucleotide reductase small chain)	0.0132	0.107	0.2422
Schistosoma mansoni	serine/threonine protein kinase	0.061	0.7323	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0165	0.1495	0.1783
Schistosoma mansoni	atypical protein kinase C	0.0089	0.0501	0.0381
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.061	0.7323	1
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0089	0.0501	0.0381
Leishmania major	ribonucleoside-diphosphate reductase small chain, putative	0.0132	0.107	0.173
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0089	0.0501	0.0381
Schistosoma mansoni	serine/threonine protein kinase	0.0089	0.0501	0.0381
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0501	0.0064
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0127	0.1001	0.1087
Brugia malayi	nuclear hormone receptor	0.0791	0.9684	1
Entamoeba histolytica	protein kinase, putative	0.0089	0.0501	0.5
Brugia malayi	ribonucleoside-diphosphate reductase large chain, putative	0.0419	0.4822	0.4706
Schistosoma mansoni	integrin alpha	0.0152	0.1328	0.1548
Echinococcus granulosus	serine:threonine protein kinase N2	0.0089	0.0501	0.0381
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.061	0.7323	0.7447
Leishmania major	prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative	0.0127	0.1001	0.1619
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0901	0.0502
Entamoeba histolytica	protein kinase, putative	0.0089	0.0501	0.5
Chlamydia trachomatis	ribonucleoside-diphosphate reductase subunit alpha	0.0419	0.4822	1
Brugia malayi	ribonucleotide reductase 2	0.0132	0.107	0.062
Trypanosoma cruzi	ribonucleoside-diphosphate reductase small chain, putative	0.0132	0.107	0.2219
Toxoplasma gondii	prolyl endopeptidase	0.0127	0.1001	0.1158
Mycobacterium tuberculosis	Probable protease II PtrBa [first part] (oligopeptidase B)	0.0114	0.0827	0.1872
Echinococcus granulosus	protein kinase C gamma type	0.0089	0.0501	0.0381
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0501	0.0064
Echinococcus multilocularis	protein kinase c iota type	0.0089	0.0501	0.0381
Loa Loa (eye worm)	ribonucleotide reductase M2 B	0.0132	0.107	0.0685
Mycobacterium tuberculosis	Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase)	0.014	0.1165	0.2637
Mycobacterium tuberculosis	Ribonucleoside-diphosphate reductase (beta chain) NrdF1 (ribonucleotide reductase small subunit) (R2F protein)	0.0132	0.107	0.2422
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0501	0.0064
Schistosoma mansoni	serine/threonine protein kinase	0.0089	0.0501	0.0381
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0089	0.0501	0.007
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0089	0.0501	0.0381
Loa Loa (eye worm)	integrin alpha pat-2	0.0234	0.2405	0.2129
Treponema pallidum	ribonucleotide-diphosphate reductase subunit alpha	0.0419	0.4822	1
Schistosoma mansoni	serine/threonine protein kinase	0.0089	0.0501	0.0381
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0089	0.0501	0.0381
Trypanosoma cruzi	prolyl endopeptidase	0.0127	0.1001	0.2076
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0501	0.0064
Loa Loa (eye worm)	hypothetical protein	0.0127	0.1001	0.0611
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0127	0.1001	0.1087
Echinococcus multilocularis	serine threonine protein kinase	0.0089	0.0501	0.0381
Echinococcus granulosus	integrin alpha 3	0.0117	0.0864	0.0893
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0089	0.0501	0.007
Leishmania major	ribonucleoside-diphosphate reductase small chain, putative	0.0132	0.107	0.173
Entamoeba histolytica	protein kinase, putative	0.0089	0.0501	0.5
Wolbachia endosymbiont of Brugia malayi	ribonucleotide-diphosphate reductase subunit alpha	0.0388	0.4417	1
Trichomonas vaginalis	ribonucleoside-diphosphate reductase alpha chain, putative	0.0388	0.4417	1
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0501	0.0064
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0089	0.0501	0.0381
Toxoplasma gondii	ribonucleoside-diphosphate reductase small subunit	0.0132	0.107	0.1317
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0501	0.007
Leishmania major	ribonucleoside-diphosphate reductase large chain, putative	0.0419	0.4822	0.7796
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.061	0.7323	1
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.0115	0.0844	0.0373
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0089	0.0501	0.0381
Trypanosoma brucei	ribonucleoside-diphosphate reductase large chain	0.0419	0.4822	1
Echinococcus multilocularis	ribonucleoside diphosphate reductase large	0.0419	0.4822	0.6474
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain, putative	0.0132	0.107	0.2219
Echinococcus granulosus	prolyl endopeptidase	0.0127	0.1001	0.1087
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain	0.0132	0.107	0.2219
Schistosoma mansoni	serine/threonine protein kinase	0.0089	0.0501	0.0381
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0089	0.0501	0.0381
Echinococcus granulosus	ribonucleoside diphosphate reductase large	0.0419	0.4822	0.6474
Echinococcus granulosus	protein kinase c epsilon type	0.0089	0.0501	0.0381
Entamoeba histolytica	protein kinase, putative	0.0089	0.0501	0.5
Brugia malayi	Integrin alpha pat-2 precursor	0.0152	0.1328	0.0901
Mycobacterium ulcerans	ribonucleotide-diphosphate reductase subunit alpha	0.0388	0.4417	1
Trypanosoma cruzi	ribonucleoside-diphosphate reductase small chain, putative	0.0132	0.107	0.2219
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0791	0.9684	1
Schistosoma mansoni	ribonucleoside-diphosphate reductase small chain	0.0132	0.107	0.1184
Loa Loa (eye worm)	hypothetical protein	0.0115	0.0844	0.044
Echinococcus multilocularis	prolyl endopeptidase	0.0127	0.1001	0.1087
Trypanosoma cruzi	ribonucleoside-diphosphate reductase large chain, putative	0.0419	0.4822	1
Schistosoma mansoni	serine/threonine kinase	0.0089	0.0501	0.0381
Echinococcus granulosus	ribonucleoside diphosphate reductase subunit	0.0132	0.107	0.1184
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0501	0.0064
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0141	0.1179	0.1337
Trypanosoma cruzi	ribonucleoside-diphosphate reductase large chain, putative	0.0119	0.0897	0.186
Schistosoma mansoni	serine/threonine protein kinase	0.0089	0.0501	0.0381
Brugia malayi	ribosomal protein S6 kinase alpha 3	0.0523	0.6186	0.6191
Plasmodium vivax	ribonucleoside-diphosphate reductase large chain, putative	0.0419	0.4822	1
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain	0.0132	0.107	0.2219
Schistosoma mansoni	retinoic acid receptor RXR	0.0165	0.1495	0.1783
Mycobacterium leprae	RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN)	0.0388	0.4417	1
Plasmodium falciparum	ribonucleoside-diphosphate reductase large subunit, putative	0.0419	0.4822	1
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0501	0.0064
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0089	0.0501	0.007
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0089	0.0501	0.007
Echinococcus multilocularis	protein kinase c epsilon type	0.0089	0.0501	0.0381
Echinococcus multilocularis	integrin alpha 3	0.0117	0.0864	0.0893
Brugia malayi	prolyl oligopeptidase family protein	0.0127	0.1001	0.0545
Mycobacterium tuberculosis	Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein)	0.0388	0.4417	1
Schistosoma mansoni	ribonucleoside-diphosphate reductase alpha subunit	0.0419	0.4822	0.6474
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain	0.0132	0.107	0.2219
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0501	0.0064
Schistosoma mansoni	serine/threonine protein kinase	0.0089	0.0501	0.0381
Echinococcus multilocularis	ribonucleoside diphosphate reductase subunit	0.0132	0.107	0.1184
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0501	0.0064
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0501	0.0064
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0089	0.0501	0.007
Trypanosoma brucei	prolyl endopeptidase	0.0127	0.1001	0.2076
Echinococcus granulosus	Protein kinase C brain isozyme	0.0089	0.0501	0.0381
Trichomonas vaginalis	AGC family protein kinase	0.0089	0.0501	0.0064
Echinococcus granulosus	protein kinase c iota type	0.0089	0.0501	0.0381
Loa Loa (eye worm)	hypothetical protein	0.0769	0.9401	0.9695
Leishmania major	rac serine-threonine kinase, putative,protein kinase, putative	0.0523	0.6186	1
Loa Loa (eye worm)	ribonucleoside-diphosphate reductase large subunit	0.0419	0.4822	0.4743
Giardia lamblia	Kinase, AGC AKT	0.0523	0.6186	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	> 10000 nM	Transcriptional activation of retinoic acid receptor RAR alpha; not active	ChEMBL.	No reference
EC50 (binding)	> 10000 nM	Transcriptional activation of retinoic acid receptor RAR beta; not active	ChEMBL.	No reference
EC50 (binding)	> 10000 nM	Transcriptional activation of retinoic acid receptor RAR gamma; not active	ChEMBL.	No reference
EC50 (binding)	> 10000 nM	Transcriptional activation of retinoid X receptor RXR alpha; not active	ChEMBL.	No reference
EC50 (binding)	> 10000 nM	Transcriptional activation of retinoic acid receptor RAR alpha; not active	ChEMBL.	No reference
EC50 (binding)	> 10000 nM	Transcriptional activation of retinoic acid receptor RAR beta; not active	ChEMBL.	No reference
EC50 (binding)	> 10000 nM	Transcriptional activation of retinoic acid receptor RAR gamma; not active	ChEMBL.	No reference
EC50 (binding)	> 10000 nM	Transcriptional activation of retinoid X receptor RXR alpha; not active	ChEMBL.	No reference
IC80 (functional)	> 1000 nM	In vivo inhibition of TPA-induced ornithine decarboxylase (ODC) activity in hairless mouse skin	ChEMBL.	No reference
IC80 (functional)	> 1000 nM	In vivo inhibition of TPA-induced ornithine decarboxylase (ODC) activity in hairless mouse skin	ChEMBL.	No reference

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: CHEMBL147335

Bibliographic References

No literature references available for this target.

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Detailed information for compound 256842