TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 546.574 | Formula: C28H30N6O6
H donors: 2 H acceptors: 5 LogP: 2 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: COCCN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C(=O)COC(=O)c1c(C)nn(c1C)c1ccccc1
InChi: 1S/C28H30N6O6/c1-18-23(19(2)34(31-18)21-12-8-5-9-13-21)27(37)40-17-22(35)32(14-15-39-3)24-25(29)33(28(38)30-26(24)36)16-20-10-6-4-7-11-20/h4-13H,14-17,29H2,1-3H3,(H,30,36,38)
InChiKey: XBCUYXIKDZKPSC-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	ataxin 2	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
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
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
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
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
Brugia malayi	histone deacetylase 11	0.0136	0.4402	0.4894
Trichomonas vaginalis	histone deacetylase, putative	0.0224	0.8106	0.5
Plasmodium vivax	histone deacetylase, putative	0.0245	0.8994	1
Trypanosoma cruzi	histone deacetylase, putative	0.0136	0.4402	0.4894
Echinococcus granulosus	histone deacetylase 7	0.0245	0.8994	0.8877
Plasmodium vivax	histone deacetylase 1, putative	0.0224	0.8106	0.9013
Schistosoma mansoni	histone deacetylase	0.0224	0.8106	0.7887
Loa Loa (eye worm)	histone deacetylase 7A	0.0245	0.8994	1
Plasmodium falciparum	histone deacetylase 2	0.0245	0.8994	1
Loa Loa (eye worm)	histone deacetylase 11	0.0136	0.4402	0.4894
Echinococcus multilocularis	histone deacetylase 6	0.0245	0.8994	0.8877
Echinococcus multilocularis	histone deacetylase 1	0.0224	0.8106	0.7887
Brugia malayi	Histone deacetylase family protein	0.0245	0.8994	1
Brugia malayi	histone deacetylase 1 (HD1)	0.0224	0.8106	0.9013
Schistosoma mansoni	histone deacetylase 4 5	0.0245	0.8994	0.8877
Trichomonas vaginalis	histone deacetylase, putative	0.0224	0.8106	0.5
Trypanosoma cruzi	histone deacetylase 1, putative	0.0224	0.8106	0.9013
Toxoplasma gondii	histone deacetylase HDAC4	0.0136	0.4402	0.4894
Echinococcus granulosus	histone deacetylase 3	0.0224	0.8106	0.7887
Echinococcus multilocularis	histone deacetylase	0.0245	0.8994	0.8877
Loa Loa (eye worm)	histone deacetylase	0.0245	0.8994	1
Trypanosoma brucei	histone deacetylase 4	0.0245	0.8994	1
Plasmodium falciparum	histone deacetylase, putative	0.0245	0.8994	1
Echinococcus multilocularis	histone deacetylase 7	0.0245	0.8994	0.8877
Echinococcus multilocularis	histone deacetylase 8	0.0136	0.4402	0.3753
Brugia malayi	histone deacetylase 3 (HD3)	0.0224	0.8106	0.9013
Toxoplasma gondii	histone deacetylase HDAC5	0.0136	0.4402	0.4894
Leishmania major	histone deacetylase, putative	0.0224	0.8106	0.9013
Echinococcus multilocularis	histone deacetylase 3	0.0224	0.8106	0.7887
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0224	0.8106	0.5
Echinococcus granulosus	histone deacetylase 6	0.0245	0.8994	0.8877
Trypanosoma cruzi	histone deacetylase, putative	0.0245	0.8994	1
Plasmodium vivax	histone deacetylase, putative	0.0136	0.4402	0.4894
Trichomonas vaginalis	histone deacetylase, putative	0.0224	0.8106	0.5
Trypanosoma cruzi	histone deacetylase 1, putative	0.0224	0.8106	0.9013
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.1039	0.1155
Echinococcus granulosus	histone deacetylase 6	0.0245	0.8994	0.8877
Schistosoma mansoni	histone deacetylase hda2	0.0136	0.4402	0.3753
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.1039	0.1155
Trypanosoma brucei	histone deacetylase 2	0.0136	0.4402	0.4894
Toxoplasma gondii	histone deacetylase HDAC2	0.0224	0.8106	0.9013
Echinococcus multilocularis	histone deacetylase 6	0.0269	1	1
Trypanosoma brucei	histone deacetylase 1	0.0224	0.8106	0.9013
Toxoplasma gondii	histone deacetylase HDAC1	0.0245	0.8994	1
Trypanosoma cruzi	histone deacetylase, putative	0.0136	0.4402	0.4894
Loa Loa (eye worm)	histone deacetylase 3	0.0224	0.8106	0.9013
Loa Loa (eye worm)	hypothetical protein	0.0134	0.4323	0.4807
Plasmodium falciparum	histone deacetylase 1	0.0224	0.8106	0.9013
Echinococcus multilocularis	histone deacetylase 6	0.0245	0.8994	0.8877
Trypanosoma cruzi	histone deacetylase, putative	0.0245	0.8994	1
Loa Loa (eye worm)	hypothetical protein	0.0136	0.4402	0.4894
Brugia malayi	Histone deacetylase family protein	0.0245	0.8994	1
Loa Loa (eye worm)	hypothetical protein	0.0224	0.8106	0.9013
Trypanosoma brucei	histone deacetylase 3	0.0245	0.8994	1
Trichomonas vaginalis	histone deacetylase, putative	0.0224	0.8106	0.5
Brugia malayi	Histone deacetylase 1	0.0224	0.8106	0.9013
Leishmania major	histone deacetylase, putative	0.0224	0.8106	0.9013
Loa Loa (eye worm)	histone deacetylase 1	0.0224	0.8106	0.9013
Echinococcus granulosus	histone deacetylase 1	0.0224	0.8106	0.7887
Trypanosoma cruzi	histone deacetylase, putative	0.0245	0.8994	1
Onchocerca volvulus	Histone deacetylase 10 homolog	0.0136	0.4402	0.5
Echinococcus granulosus	histone deacetylase	0.0245	0.8994	0.8877
Schistosoma mansoni	histone deacetylase hda2	0.0269	1	1
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0224	0.8106	0.5
Giardia lamblia	Histone deacetylase	0.0224	0.8106	0.5
Trypanosoma brucei	histone deacetylase, putative	0.0245	0.8994	1
Entamoeba histolytica	histone deacetylase, putative	0.0224	0.8106	0.5
Echinococcus granulosus	histone deacetylase 8	0.0136	0.4402	0.3753
Schistosoma mansoni	histone deacetylase 1 2 3	0.0136	0.4402	0.3753
Loa Loa (eye worm)	hypothetical protein	0.011	0.3317	0.3688
Schistosoma mansoni	histone deacetylase	0.0224	0.8106	0.7887
Trichomonas vaginalis	histone deacetylase, putative	0.0224	0.8106	0.5
Leishmania major	histone deacetylase, putative	0.0245	0.8994	1
Plasmodium vivax	histone deacetylase 2, putative	0.0245	0.8994	1
Leishmania major	histone deacetylase, putative	0.0245	0.8994	1
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0224	0.8106	0.5
Toxoplasma gondii	histone deacetylase HDAC3	0.0224	0.8106	0.9013
Schistosoma mansoni	histone deacetylase 4 5	0.0245	0.8994	0.8877
Trichomonas vaginalis	histone deacetylase, putative	0.0224	0.8106	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	6.3096 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)	7.0795 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	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: CHEMBL1890933

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 1588193