TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 323.429 | Formula: C21H25NO2
H donors: 0 H acceptors: 0 LogP: 4.03 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2CCN3C(c2cc1OC)Cc1c(C3)c(C)cc(c1)C
InChi: 1S/C21H25NO2/c1-13-7-14(2)18-12-22-6-5-15-10-20(23-3)21(24-4)11-17(15)19(22)9-16(18)8-13/h7-8,10-11,19H,5-6,9,12H2,1-4H3
InChiKey: BEZZGCHAIFWOPE-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
Homo sapiens	dopamine receptor D1	Starlite/ChEMBL	References
Homo sapiens	dopamine receptor D2		No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	5-hydroxytryptamine receptor 1, putative	Get druggable targets OG5_132667	All targets in OG5_132667
Schistosoma japonicum	5-hydroxytryptamine receptor, putative	Get druggable targets OG5_132667	All targets in OG5_132667

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	ecdysone induced protein 78C	0.0014	0.0651	0.0939
Loa Loa (eye worm)	transcription factor SMAD2	0.0106	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0014	0.0651	0.0651
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0014	0.0651	0.0651
Loa Loa (eye worm)	hexokinase	0.0047	0.4075	0.4075
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0014	0.0651	0.0651
Loa Loa (eye worm)	hexokinase type II	0.0076	0.693	0.693
Leishmania major	hexokinase, putative	0.0076	0.693	0.5
Trypanosoma brucei	hexokinase	0.0076	0.693	0.5
Echinococcus granulosus	FTZ F1 alpha	0.0014	0.0651	0.0939
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0014	0.0651	0.0651
Echinococcus multilocularis	hexokinase	0.0076	0.693	1
Onchocerca volvulus		0.0076	0.693	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0014	0.0651	0.0939
Schistosoma mansoni	coup transcription factor	0.0014	0.0651	0.0939
Entamoeba histolytica	hexokinase 1	0.0076	0.693	0.5
Brugia malayi	Hexokinase family protein	0.0047	0.4075	0.4075
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0014	0.0651	0.0939
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1705	0.1705
Onchocerca volvulus		0.0076	0.693	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0014	0.0651	0.0651
Loa Loa (eye worm)	hexokinase	0.0076	0.693	0.693
Leishmania major	hexokinase, putative	0.0076	0.693	0.5
Echinococcus granulosus	hexokinase	0.0076	0.693	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0014	0.0651	0.0651
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0014	0.0651	0.0939
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0014	0.0651	0.0651
Brugia malayi	steroid hormone receptor	0.0014	0.0651	0.0651
Brugia malayi	nuclear hormone receptor	0.0014	0.0651	0.0651
Onchocerca volvulus		0.0076	0.693	1
Echinococcus multilocularis	FTZ F1 alpha	0.0014	0.0651	0.0939
Schistosoma mansoni	hexokinase	0.0076	0.693	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0014	0.0651	0.0651
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0014	0.0651	0.0939
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0014	0.0651	0.0939
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0014	0.0651	0.0651
Schistosoma mansoni	thyroid hormone receptor	0.0014	0.0651	0.0939
Echinococcus multilocularis	hexokinase	0.0076	0.693	1
Echinococcus granulosus	hexokinase type 2	0.0076	0.693	1
Trypanosoma brucei	hexokinase, putative	0.0076	0.693	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0014	0.0651	0.0939
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0651	0.0651
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0014	0.0651	0.0939
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0014	0.0651	0.0939
Brugia malayi	hexokinase type II	0.0024	0.1705	0.1705
Echinococcus granulosus	ecdysone induced protein 78C	0.0014	0.0651	0.0939
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0014	0.0651	0.0651
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0014	0.0651	0.0651
Loa Loa (eye worm)	hypothetical protein	0.0052	0.4494	0.4494
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0014	0.0651	0.0939
Echinococcus multilocularis	hexokinase type 2	0.0076	0.693	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0014	0.0651	0.0939
Brugia malayi	hexokinase	0.0076	0.693	0.693
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0651	0.0651
Loa Loa (eye worm)	MH2 domain-containing protein	0.0106	1	1
Brugia malayi	nuclear receptor NHR-88	0.0014	0.0651	0.0651
Echinococcus multilocularis	hexokinase	0.0076	0.693	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0014	0.0651	0.0939
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0014	0.0651	0.0651
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0651	0.0651
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0014	0.0651	0.0939
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0014	0.0651	0.0939
Loa Loa (eye worm)	hexokinase	0.0076	0.693	0.693
Plasmodium falciparum	hexokinase	0.0076	0.693	0.5
Toxoplasma gondii	hexokinase	0.0076	0.693	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0014	0.0651	0.0651
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0014	0.0651	0.0939
Brugia malayi	ecdysteroid receptor	0.0014	0.0651	0.0651
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0014	0.0651	0.0939
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0014	0.0651	0.0939
Brugia malayi	Hexokinase family protein	0.0023	0.1639	0.1639
Brugia malayi	photoreceptor-specific nuclear receptor	0.0014	0.0651	0.0651
Treponema pallidum	hexokinase (hxk)	0.0076	0.693	0.5
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0651	0.0651
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0014	0.0651	0.0651
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0014	0.0651	0.0939
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0014	0.0651	0.0651
Echinococcus granulosus	hexokinase	0.0076	0.693	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0014	0.0651	0.0651
Schistosoma mansoni	nuclear hormone receptor	0.0014	0.0651	0.0939
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0651	0.0651
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0014	0.0651	0.0939
Onchocerca volvulus		0.0047	0.4075	0.5454
Onchocerca volvulus	Hexokinase homolog	0.0047	0.4075	0.5454
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0014	0.0651	0.0651
Trypanosoma brucei	hexokinase	0.0076	0.693	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.0014	0.0651	0.0651
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0014	0.0651	0.0939
Schistosoma mansoni	thyroid hormone receptor	0.0014	0.0651	0.0939
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0014	0.0651	0.0939
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0014	0.0651	0.0939
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0014	0.0651	0.0651
Brugia malayi	Hexokinase family protein	0.0076	0.693	0.693
Entamoeba histolytica	hexokinase 2	0.0076	0.693	0.5
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0651	0.0651
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0014	0.0651	0.0939
Loa Loa (eye worm)	steroid hormone receptor	0.0014	0.0651	0.0651
Loa Loa (eye worm)	hypothetical protein	0.0024	0.1705	0.1705
Schistosoma mansoni	retinoic acid receptor RXR	0.0014	0.0651	0.0939
Trypanosoma cruzi	hexokinase, putative	0.0076	0.693	0.5
Trypanosoma cruzi	hexokinase, putative	0.0076	0.693	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0014	0.0651	0.0651
Loa Loa (eye worm)	hexokinase	0.0023	0.1639	0.1639
Plasmodium vivax	hexokinase, putative	0.0076	0.693	0.5
Echinococcus granulosus	hexokinase	0.0076	0.693	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0651	0.0651
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0651	0.0651
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0014	0.0651	0.0651
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0014	0.0651	0.0651

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 15610 nM	Affinity Assay	BINDINGDB.	No reference
IC50 (binding)	= 2917.2 nM	Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells	ChEMBL.	22748706
IC50 (binding)	= 2917.2 nM	Reception Binding Assay	BINDINGDB.	No reference
Inhibition (binding)	= 19.9 %	Displacement of [3H]Ketanserin from human 5HT2A receptor expressed in HEK293 cells at 10 uM	ChEMBL.	22748706
Inhibition (binding)	= 28.42 %	Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells at 10 uM	ChEMBL.	22748706
Inhibition (binding)	= 77.4 %	Displacement of [3H]Spiprone from human dopamine D2 receptor expressed in HEK293 cells at 10 uM	ChEMBL.	22748706
Ki (binding)	= 1440.62 nM	Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells	ChEMBL.	22748706
Ki (binding)	= 1440.62 nM	Reception Binding Assay	BINDINGDB.	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: CHEMBL2057452

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 1667110