TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 286.326 | Formula: C16H18N2O3
H donors: 0 H acceptors: 2 LogP: 1.75 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(OC)ccc1CN(C(=O)c1ccncc1)C
InChi: 1S/C16H18N2O3/c1-18(16(19)12-6-8-17-9-7-12)11-13-4-5-14(20-2)10-15(13)21-3/h4-10H,11H2,1-3H3
InChiKey: RHRMCJGBTILHCH-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	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.1136	0.1136
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.1136	0.1136
Wolbachia endosymbiont of Brugia malayi	bacterioferritin/cytochrome b1	0.001	0.0738	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.1136	0.1136
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0012	0.1136	1
Echinococcus granulosus	ferritin	0.001	0.0738	0.0738
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.1136	0.1136
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.1136	0.1136
Mycobacterium leprae	PROBABLE BACTERIOFERRITIN BFRA	0.001	0.0738	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.1136	0.1136
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.1136	0.1136
Echinococcus multilocularis	expressed protein	0.001	0.0738	0.0738
Toxoplasma gondii	Erv1 / Alr family protein	0.0041	0.7041	1
Brugia malayi	ecdysteroid receptor	0.0012	0.1136	0.1136
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1136	0.1136
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.1136	0.1136
Schistosoma mansoni	ferritin light chain	0.001	0.0738	0.0738
Onchocerca volvulus	Bile acid receptor homolog	0.0012	0.1136	1
Brugia malayi	nuclear hormone receptor	0.0012	0.1136	0.1136
Toxoplasma gondii	Erv1 / Alr family protein	0.0041	0.7041	1
Schistosoma mansoni	apoferritin-2	0.001	0.0738	0.0738
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.1136	0.1136
Mycobacterium tuberculosis	Bacterioferritin BfrB	0.001	0.0738	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.1136	0.1136
Plasmodium vivax	FAD-linked sulfhydryl oxidase ERV1, putative	0.0041	0.7041	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.1136	0.1136
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.1136	0.1136
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1136	0.1136
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.1136	0.1136
Schistosoma mansoni	ferritin light chain	0.001	0.0738	0.0738
Mycobacterium tuberculosis	Probable bacterioferritin BfrA	0.001	0.0738	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	1	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.1136	0.1136
Onchocerca volvulus		0.0012	0.1136	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.1136	0.1136
Schistosoma mansoni	ferritin	0.001	0.0738	0.0738
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1136	0.1136
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.1136	0.1136
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.1136	0.1136
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.1136	0.1136
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.1136	0.1136
Brugia malayi	nuclear receptor NHR-88	0.0012	0.1136	0.1136
Plasmodium falciparum	FAD-linked sulfhydryl oxidase ERV1, putative	0.0041	0.7041	1
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.1136	0.1136
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.1136	0.1136
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.1136	0.1136
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1136	0.1136
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.1136	0.1136
Echinococcus granulosus	FAD linked sulfhydryl oxidase ALR	0.0041	0.7041	0.7041
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.1136	0.1136
Treponema pallidum	bacterioferrin (TpF1)	0.001	0.0738	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.1136	0.1136
Trypanosoma cruzi	ERV/ALR sulfhydryl oxidase domain-containing protein	0.0041	0.7041	1
Loa Loa (eye worm)	hepatopoietin HPO2	0.0041	0.7041	0.7041
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.1136	0.1136
Trichomonas vaginalis	ferritin, putative	0.001	0.0738	0.5
Trypanosoma cruzi	Present in the outer mitochondrial membrane proteome 4	0.0041	0.7041	1
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.1136	0.1136
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.1136	0.1136
Schistosoma mansoni	coup transcription factor	0.0012	0.1136	0.1136
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.1136	0.1136
Leishmania major	hypothetical protein, conserved	0.0041	0.7041	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1136	0.1136
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.1136	0.1136
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.1136	0.1136
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.1136	0.1136
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.1136	0.1136
Mycobacterium ulcerans	bacterioferritin BfrA	0.001	0.0738	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.1136	0.1136
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.1136	0.1136
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1136	0.1136
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.1136	0.1136
Echinococcus multilocularis	FAD linked sulfhydryl oxidase ALR	0.0041	0.7041	0.7041
Echinococcus granulosus	expressed protein	0.001	0.0738	0.0738
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1136	0.1136
Schistosoma mansoni	ferritin	0.001	0.0738	0.0738
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	1	1
Schistosoma mansoni	apoferritin-2	0.001	0.0738	0.0738
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.1136	0.1136
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.1136	0.1136
Trypanosoma cruzi	Present in the outer mitochondrial membrane proteome 4	0.0041	0.7041	1
Schistosoma mansoni	ferritin	0.001	0.0738	0.0738
Brugia malayi	Augmenter of liver regeneration	0.0041	0.7041	0.7041
Trypanosoma brucei	ERV/ALR sulfhydryl oxidase domain-containing protein	0.0041	0.7041	1
Echinococcus multilocularis	ferritin	0.001	0.0738	0.0738
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.1136	0.1136
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.1136	0.1136
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.1136	0.1136
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.1136	0.1136
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.1136	0.1136
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.1136	0.1136
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.1136	0.1136
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.1136	0.1136
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	1	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.1136	0.1136
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.1136	0.1136
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1136	0.1136
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.1136	0.1136
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.1136	0.1136
Mycobacterium ulcerans	bacterioferritin BfrB	0.001	0.0738	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	1	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.1136	0.1136
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.1136	0.1136
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.1136	0.1136
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.1136	0.1136
Schistosoma mansoni	ferritin	0.001	0.0738	0.0738
Onchocerca volvulus	Protein ultraspiracle homolog	0.0012	0.1136	1
Brugia malayi	steroid hormone receptor	0.0012	0.1136	0.1136

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL1879159

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 1553799