TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 420.504 | Formula: C24H28N4O3
H donors: 0 H acceptors: 3 LogP: 2.78 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: Cc1noc(c1)CN(C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)C
InChi: 1S/C24H28N4O3/c1-18-15-23(31-26-18)17-27(2)24(29)19-6-8-21(9-7-19)30-22-10-13-28(14-11-22)16-20-5-3-4-12-25-20/h3-9,12,15,22H,10-11,13-14,16-17H2,1-2H3
InChiKey: HHEJXMJXBAOZJF-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
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
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
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
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, 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

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
Schistosoma mansoni	ribokinase	0.0152	0.0315	0.2002
Echinococcus multilocularis	pseudouridine metabolizing bifunctional protein	0.0152	0.0315	0.2002
Leishmania major	adenosine kinase-like protein	0.0152	0.0315	1
Mycobacterium tuberculosis	Adenosine kinase	0.0152	0.0315	0.5
Mycobacterium tuberculosis	6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase)	0.0152	0.0315	0.5
Trypanosoma brucei	ribokinase, putative	0.0152	0.0315	1
Trypanosoma brucei	adenosine kinase, putative	0.0152	0.0315	1
Giardia lamblia	Ceramide glucosyltransferase	0.0245	0.055	1
Mycobacterium ulcerans	carbohydrate kinase CbhK	0.0152	0.0315	1
Toxoplasma gondii	kinase, pfkB family protein	0.0152	0.0315	0.5
Echinococcus multilocularis	ribokinase	0.0152	0.0315	0.2002
Trichomonas vaginalis	ribokinase, putative	0.0152	0.0315	0.5
Brugia malayi	Ceramide glucosyltransferase	0.0541	0.1299	0.1299
Echinococcus multilocularis	adenosine kinase	0.0152	0.0315	0.2002
Entamoeba histolytica	kinase, PfkB family	0.0152	0.0315	0.5
Entamoeba histolytica	tagatose-6-phosphate kinase, putative	0.0152	0.0315	0.5
Schistosoma mansoni	adenosine kinase	0.0152	0.0315	0.2002
Echinococcus granulosus	adenosine kinase	0.0152	0.0315	0.2002
Trypanosoma cruzi	ribokinase, putative	0.0152	0.0315	1
Brugia malayi	Adenosine kinase-like	0.0152	0.0315	0.0315
Trichomonas vaginalis	ribokinase, putative	0.0152	0.0315	0.5
Trypanosoma cruzi	adenosine kinase, putative	0.0152	0.0315	1
Echinococcus multilocularis	ceramide glucosyltransferase	0.0541	0.1299	1
Schistosoma mansoni	ceramide glucosyltransferase	0.0541	0.1299	1
Onchocerca volvulus		0.3977	1	1
Echinococcus granulosus	ceramide glucosyltransferase	0.0541	0.1299	1
Brugia malayi	Ribokinase	0.0152	0.0315	0.0315
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0315	0.0315
Trypanosoma brucei	ribokinase, putative	0.0152	0.0315	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0069	0.0069
Entamoeba histolytica	fructokinase, putative	0.0152	0.0315	0.5
Onchocerca volvulus	Ceramide glucosyltransferase homolog	0.0541	0.1299	0.1016
Trichomonas vaginalis	ribokinase, putative	0.0152	0.0315	0.5
Entamoeba histolytica	ribokinase, putative	0.0152	0.0315	0.5
Schistosoma mansoni	adenosine kinase	0.0152	0.0315	0.2002
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0315	0.0315
Leishmania major	adenosine kinase-like protein	0.0152	0.0315	1
Echinococcus granulosus	pseudouridine metabolizing bifunctional protein	0.0152	0.0315	0.2002
Echinococcus granulosus	ribokinase	0.0152	0.0315	0.2002
Trichomonas vaginalis	conserved hypothetical protein	0.0152	0.0315	0.5
Leishmania major	putative PfkB family sugar kinase	0.0152	0.0315	1
Trypanosoma cruzi	adenosine kinase, putative	0.0152	0.0315	1
Leishmania major	ribokinase, putative	0.0152	0.0315	1
Loa Loa (eye worm)	ceramide glucosyltransferase	0.0541	0.1299	0.1299
Mycobacterium ulcerans	fructokinase, PfkB	0.0152	0.0315	1
Mycobacterium leprae	Probable adenosine kinase adk	0.0152	0.0315	0.5
Mycobacterium tuberculosis	Ribokinase RbsK	0.0152	0.0315	0.5
Trypanosoma brucei	adenosine kinase, putative	0.0152	0.0315	1
Trypanosoma cruzi	adenosine kinase, putative	0.0152	0.0315	1
Toxoplasma gondii	kinase, pfkB family protein	0.0152	0.0315	0.5
Leishmania major	tagatose-6-phosphate kinase-like protein	0.0152	0.0315	1
Trypanosoma cruzi	adenosine kinase, putative	0.0152	0.0315	1
Schistosoma mansoni	ceramide glucosyltransferase	0.0541	0.1299	1
Leishmania major	tagatose-6-phosphate kinase-like protein	0.0152	0.0315	1
Loa Loa (eye worm)	hypothetical protein	0.3977	1	1
Leishmania major	adenosine kinase, putative	0.0152	0.0315	1
Entamoeba histolytica	Hypothetical protein T24C12.3, putative	0.0152	0.0315	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0069	0.0069

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	5.0119 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)	50.1187 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

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: CHEMBL1509465

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 1376861