TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 423.462 | Formula: C23H25N3O5
H donors: 1 H acceptors: 3 LogP: 2.6 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)CN1C(=O)c2c(C1=O)cccc2
InChi: 1S/C23H25N3O5/c1-30-19-10-9-15(12-20(19)31-2)24-16-6-5-11-25(13-16)21(27)14-26-22(28)17-7-3-4-8-18(17)23(26)29/h3-4,7-10,12,16,24H,5-6,11,13-14H2,1-2H3
InChiKey: VGJDBIKLYMKFTL-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
Homo sapiens	muscleblind-like splicing regulator 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	muscleblind protein 1	Get druggable targets OG5_132352	All targets in OG5_132352
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 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
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
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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Brugia malayi	Muscleblind-like protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus granulosus	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus multilocularis	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	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 granulosus	guanine nucleotide binding protein Gs 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
Echinococcus multilocularis	GPCR, family 2	0.0162	0.1925	0.1925
Echinococcus granulosus	GPCR family 2	0.0162	0.1925	0.1925
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0528	0.0528
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0016	0.0014	0.0014
Plasmodium vivax	ataxin-2 like protein, putative	0.0107	0.1197	1
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0033	0.0239	0.0239
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0162	0.1925	0.1925
Loa Loa (eye worm)	hypothetical protein	0.0176	0.211	0.211
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0513	0.6502	0.6502
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0048	0.043	0.043
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0033	0.0239	0.0239
Loa Loa (eye worm)	MH1 domain-containing protein	0.0033	0.0239	0.0239
Brugia malayi	isocitrate dehydrogenase	0.0016	0.0014	0.0014
Brugia malayi	hypothetical protein	0.0069	0.0704	0.0704
Brugia malayi	MH2 domain containing protein	0.0033	0.0239	0.0239
Trypanosoma cruzi	PAB1-binding protein , putative	0.0107	0.1197	1
Echinococcus multilocularis	smad	0.0033	0.0239	0.0239
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0513	0.6502	0.6502
Toxoplasma gondii	LsmAD domain-containing protein	0.0107	0.1197	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0162	0.1925	0.1925
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0014	0.0014
Schistosoma mansoni	smad1 5 8 and	0.0033	0.0239	0.0239
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0033	0.0239	0.0239
Loa Loa (eye worm)	hypothetical protein	0.0351	0.4383	0.4383
Schistosoma mansoni	tar DNA-binding protein	0.0781	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0528	0.0528
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0781	1	1
Brugia malayi	hypothetical protein	0.0107	0.1197	0.1197
Echinococcus multilocularis	isocitrate dehydrogenase	0.0016	0.0014	0.0014
Loa Loa (eye worm)	nuclear factor I	0.0018	0.0046	0.0046
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0513	0.6502	0.6502
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0528	0.0528
Schistosoma mansoni	tar DNA-binding protein	0.0781	1	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0162	0.1925	0.1925
Echinococcus multilocularis	Smad4	0.0033	0.0239	0.0239
Brugia malayi	MH1 domain containing protein	0.0018	0.0046	0.0046
Schistosoma mansoni	hypothetical protein	0.0048	0.043	0.043
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.0014	0.0014
Schistosoma mansoni	Smad4	0.0033	0.0239	0.0239
Schistosoma mansoni	hypothetical protein	0.0351	0.4383	0.4383
Schistosoma mansoni	hypothetical protein	0.0162	0.1925	0.1925
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.0014	0.0014
Loa Loa (eye worm)	Smad1	0.0033	0.0239	0.0239
Brugia malayi	Muscleblind-like protein	0.018	0.2162	0.2162
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0528	0.0528
Brugia malayi	MH1 domain containing protein	0.0018	0.0046	0.0046
Loa Loa (eye worm)	MH2 domain-containing protein	0.0033	0.0239	0.0239
Brugia malayi	latrophilin 2 splice variant baaae	0.0351	0.4383	0.4383
Schistosoma mansoni	smad1 5 8 and	0.0033	0.0239	0.0239
Schistosoma mansoni	hypothetical protein	0.0162	0.1925	0.1925
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.0014	0.0014
Plasmodium falciparum	ataxin-2 like protein, putative	0.0107	0.1197	1
Loa Loa (eye worm)	hypothetical protein	0.0513	0.6502	0.6502
Leishmania major	hypothetical protein, conserved	0.0107	0.1197	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0162	0.1925	0.1925
Brugia malayi	RNA recognition motif domain containing protein	0.0781	1	1
Schistosoma mansoni	smad	0.0033	0.0239	0.0239
Trypanosoma brucei	PAB1-binding protein , putative	0.0107	0.1197	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0528	0.0528
Loa Loa (eye worm)	hypothetical protein	0.018	0.2162	0.2162
Schistosoma mansoni	tar DNA-binding protein	0.0781	1	1
Echinococcus granulosus	muscleblind protein	0.018	0.2162	0.2162
Echinococcus multilocularis	tar DNA binding protein	0.0781	1	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0487	0.616	0.616
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0048	0.043	0.043
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0016	0.0014	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0528	0.0528
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0046	0.0046
Loa Loa (eye worm)	RNA binding protein	0.0781	1	1
Echinococcus multilocularis	muscleblind protein	0.018	0.2162	0.2162
Schistosoma mansoni	smad1 5 8 and	0.0033	0.0239	0.0239
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0162	0.1925	0.1925
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0528	0.0528
Brugia malayi	MH2 domain containing protein	0.0033	0.0239	0.0239
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0528	0.0528
Brugia malayi	N-terminal motif family protein	0.0176	0.211	0.211
Brugia malayi	TAR-binding protein	0.0781	1	1
Brugia malayi	MH1 domain containing protein	0.0033	0.0239	0.0239
Loa Loa (eye worm)	transcription factor SMAD2	0.0487	0.616	0.616
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0176	0.211	1
Echinococcus granulosus	mothers against decapentaplegic 5	0.0033	0.0239	0.0239
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0016	0.0014	0.0014
Loa Loa (eye worm)	hypothetical protein	0.0162	0.1925	0.1925
Schistosoma mansoni	tar DNA-binding protein	0.0781	1	1
Echinococcus granulosus	smad	0.0033	0.0239	0.0239
Loa Loa (eye worm)	hypothetical protein	0.018	0.2162	0.2162
Trypanosoma cruzi	PAB1-binding protein , putative	0.0107	0.1197	1
Loa Loa (eye worm)	hypothetical protein	0.0107	0.1197	0.1197
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0014	0.0014
Brugia malayi	MH2 domain containing protein	0.0487	0.616	0.616
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0162	0.1925	0.1925
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0014	0.0014
Echinococcus granulosus	Smad4	0.0033	0.0239	0.0239
Plasmodium falciparum	ataxin-2 like protein, putative	0.0107	0.1197	1
Schistosoma mansoni	hypothetical protein	0.0162	0.1925	0.1925
Brugia malayi	MH1 domain containing protein	0.0033	0.0239	0.0239
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0033	0.0239	0.0239
Loa Loa (eye worm)	TAR-binding protein	0.0781	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0528	0.0528
Brugia malayi	Latrophilin receptor protein 2	0.0162	0.1925	0.1925
Schistosoma mansoni	hypothetical protein	0.0162	0.1925	0.1925
Brugia malayi	Smad1	0.0033	0.0239	0.0239
Echinococcus multilocularis	muscleblind protein 1	0.018	0.2162	0.2162
Schistosoma mansoni	tar DNA-binding protein	0.0781	1	1
Echinococcus granulosus	tar DNA binding protein	0.0781	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (binding)	8.9125 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 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)	15.8489 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)	25.1189 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	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: CHEMBL1419238

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 1302123