TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 522.546 | Formula: C28H30N2O8
H donors: 1 H acceptors: 4 LogP: 2.58 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)c1ccc(cc1)C1N(CCCN2CCOCC2)C(=O)C(=C1C(=O)c1ccc2c(c1)OCCO2)O
InChi: 1S/C28H30N2O8/c1-35-28(34)19-5-3-18(4-6-19)24-23(25(31)20-7-8-21-22(17-20)38-16-15-37-21)26(32)27(33)30(24)10-2-9-29-11-13-36-14-12-29/h3-8,17,24,32H,2,9-16H2,1H3
InChiKey: ZNXFOYBXPULUJD-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	relaxin/insulin-like family peptide receptor 1	Starlite/ChEMBL	No references
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
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	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
Echinococcus granulosus	guanine nucleotide binding protein Gs 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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	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
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
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 multilocularis	guanine nucleotide binding protein G(s) subunit	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
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0558	1	1
Loa Loa (eye worm)	hypothetical protein	0.0295	0.5234	0.5234
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0558	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0558	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0558	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0295	0.5234	0.5234
Loa Loa (eye worm)	hypothetical protein	0.0263	0.4662	0.4662
Loa Loa (eye worm)	hypothetical protein	0.0263	0.4662	0.4662
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0263	0.4662	0.4662
Loa Loa (eye worm)	hypothetical protein	0.0558	1	1
Loa Loa (eye worm)	hypothetical protein	0.0295	0.5234	0.5234
Brugia malayi	hypothetical protein	0.0263	0.4662	0.4662
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0295	0.5234	0.5234
Onchocerca volvulus		0.0263	0.4662	0.4662
Loa Loa (eye worm)	hypothetical protein	0.0558	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0558	1	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0558	1	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0558	1	1
Brugia malayi	nuclear receptor NHR-88	0.0263	0.4662	0.4662
Brugia malayi	Nuclear hormone receptor E75	0.0263	0.4662	0.4662
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0263	0.4662	0.4662
Brugia malayi	conserved hypotetical protein	0.0263	0.4662	0.4662
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0558	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0558	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0558	1	1
Loa Loa (eye worm)	hypothetical protein	0.0558	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0558	1	1
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0263	0.4662	0.4662
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0558	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0263	0.4662	0.4662
Onchocerca volvulus		0.0558	1	1
Brugia malayi	nuclear receptor NHR-88	0.0558	1	1
Loa Loa (eye worm)	hypothetical protein	0.0263	0.4662	0.4662
Onchocerca volvulus	Bile acid receptor homolog	0.0558	1	1
Loa Loa (eye worm)	hypothetical protein	0.0263	0.4662	0.4662
Echinococcus granulosus	ecdysone induced protein 78C	0.0558	1	1
Schistosoma mansoni	nuclear receptor nhr-48	0.0263	0.4662	0.4662
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0558	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0895	0.0895
Brugia malayi	nuclear hormone receptor	0.0558	1	1
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0263	0.4662	0.4662
Brugia malayi	Nuclear hormone receptor-like 1	0.0295	0.5234	0.5234
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0558	1	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0558	1	1
Loa Loa (eye worm)	hypothetical protein	0.0263	0.4662	0.4662
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0558	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0558	1	1
Brugia malayi	nuclear receptor NHR-67	0.0263	0.4662	0.4662
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0895	0.0895
Schistosoma mansoni	zinc finger protein	0.0263	0.4662	0.4662
Loa Loa (eye worm)	hypothetical protein	0.0558	1	1
Loa Loa (eye worm)	hypothetical protein	0.0558	1	1
Loa Loa (eye worm)	hypothetical protein	0.0558	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0558	1	1
Loa Loa (eye worm)	hypothetical protein	0.0558	1	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0558	1	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0558	1	1
Brugia malayi	steroid hormone receptor	0.0558	1	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0263	0.4662	0.4662
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0558	1	1
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0263	0.4662	0.4662
Echinococcus multilocularis	nuclear receptor nhr 48	0.0263	0.4662	0.4662
Echinococcus multilocularis	FTZ F1 alpha	0.0558	1	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0263	0.4662	0.4662
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0895	0.0895
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0895	0.0895
Loa Loa (eye worm)	hypothetical protein	0.0558	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0558	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0558	1	1
Echinococcus granulosus	nuclear receptor nhr 48	0.0263	0.4662	0.4662
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0558	1	1
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0263	0.4662	0.4662
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0558	1	1
Brugia malayi	Steroid receptor seven-up type 2	0.0558	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0558	1	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0558	1	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0558	1	1
Brugia malayi	Nuclear hormone receptor E75	0.0263	0.4662	0.4662
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0558	1	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0263	0.4662	0.4662
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0295	0.5234	0.5234
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0263	0.4662	0.4662
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0558	1	1
Loa Loa (eye worm)	nuclear hormone receptor	0.0263	0.4662	0.4662
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0558	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0558	1	1
Brugia malayi	nuclear receptor RXR	0.0263	0.4662	0.4662
Loa Loa (eye worm)	hypothetical protein	0.0263	0.4662	0.4662
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0558	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0895	0.0895
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0895	0.0895
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0558	1	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0263	0.4662	0.4662
Echinococcus granulosus	FTZ F1 alpha	0.0558	1	1
Loa Loa (eye worm)	DR-78	0.0263	0.4662	0.4662
Loa Loa (eye worm)	hypothetical protein	0.0263	0.4662	0.4662
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0558	1	1
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0263	0.4662	0.4662
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0895	0.0895
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0558	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0895	0.0895
Loa Loa (eye worm)	hypothetical protein	0.0295	0.5234	0.5234
Echinococcus granulosus	thyroid hormone receptor alpha	0.0263	0.4662	0.4662
Schistosoma mansoni	nuclear hormone receptor	0.0263	0.4662	0.4662
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0558	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0558	1	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0558	1	1
Loa Loa (eye worm)	hypothetical protein	0.0263	0.4662	0.4662
Loa Loa (eye worm)	hypothetical protein	0.0295	0.5234	0.5234
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0558	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0558	1	1
Brugia malayi	nuclear receptor RXR	0.0295	0.5234	0.5234
Loa Loa (eye worm)	hypothetical protein	0.0263	0.4662	0.4662
Onchocerca volvulus	Protein ultraspiracle homolog	0.0558	1	1
Schistosoma mansoni	nuclear receptor	0.0263	0.4662	0.4662
Brugia malayi	hypothetical protein	0.0295	0.5234	0.5234
Brugia malayi	ecdysone receptor	0.0263	0.4662	0.4662
Loa Loa (eye worm)	hypothetical protein	0.0263	0.4662	0.4662
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0558	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0295	0.5234	0.5234
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0295	0.5234	0.5234
Loa Loa (eye worm)	hypothetical protein	0.0263	0.4662	0.4662
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0558	1	1
Schistosoma mansoni	nuclear receptor	0.0263	0.4662	0.4662
Brugia malayi	orphan nuclear receptor NR2E1	0.0263	0.4662	0.4662
Schistosoma mansoni	nuclear hormone receptor	0.0263	0.4662	0.4662
Brugia malayi	photoreceptor-specific nuclear receptor	0.0558	1	1
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0263	0.4662	0.4662
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0558	1	1
Loa Loa (eye worm)	hypothetical protein	0.0263	0.4662	0.4662
Brugia malayi	tailless protein	0.0263	0.4662	0.4662
Loa Loa (eye worm)	hypothetical protein	0.0263	0.4662	0.4662
Brugia malayi	nuclear hormone receptor family member odr-7	0.0263	0.4662	0.4662
Brugia malayi	hypothetical protein	0.0263	0.4662	0.4662
Onchocerca volvulus		0.0263	0.4662	0.4662
Schistosoma mansoni	retinoic acid receptor RXR	0.0558	1	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0558	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0558	1	1
Brugia malayi	hypothetical protein	0.0295	0.5234	0.5234
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0558	1	1
Loa Loa (eye worm)	hypothetical protein	0.0295	0.5234	0.5234
Schistosoma mansoni	coup transcription factor	0.0558	1	1
Loa Loa (eye worm)	steroid hormone receptor	0.0558	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0263	0.4662	0.4662
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0263	0.4662	0.4662
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0295	0.5234	0.5234
Brugia malayi	nuclear hormone receptor	0.0263	0.4662	0.4662
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0895	0.0895
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0558	1	1
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0263	0.4662	0.4662

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	12.5893 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	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

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: CHEMBL1432124

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 1322304