TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 422.561 | Formula: C20H26N2O4S2
H donors: 1 H acceptors: 3 LogP: 3.01 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1c(C)cccc1C(C)C)Cc1ccc(s1)S(=O)(=O)N1CCOCC1
InChi: 1S/C20H26N2O4S2/c1-14(2)17-6-4-5-15(3)20(17)21-18(23)13-16-7-8-19(27-16)28(24,25)22-9-11-26-12-10-22/h4-8,14H,9-13H2,1-3H3,(H,21,23)
InChiKey: VIVBLVLDAYNWBE-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
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
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
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
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
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
Brugia malayi	acetyltransferase, GNAT family protein	0.0071	0.1257	0.649
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0069	0.1213	0.1213
Trypanosoma cruzi	hypothetical protein, conserved	0.0014	0	0.5
Mycobacterium ulcerans	ion transport protein	0.0014	0	0.5
Trypanosoma brucei	calcium/potassium channel (CAKC), putative	0.0014	0	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0904	0.0904
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0071	0.1257	0.1257
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0904	0.0904
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0015	0.0019	0.0019
Trypanosoma cruzi	calcium-activated potassium channel, putative	0.0014	0	0.5
Schistosoma mansoni	calcium-activated potassium channel	0.027	0.5599	0.5599
Onchocerca volvulus		0.0015	0.0019	0.0083
Trypanosoma cruzi	ion transport protein, putative	0.0014	0	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0904	0.0904
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0019	0.0032
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0014	0.0007	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0128	0.2489	0.4217
Giardia lamblia	Histone acetyltransferase GCN5	0.0019	0.0118	1
Onchocerca volvulus		0.0117	0.2246	1
Schistosoma mansoni	microtubule-associated protein tau	0.0472	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0015	0.0019	0.0019
Plasmodium falciparum	histone acetyltransferase GCN5	0.0019	0.0118	1
Loa Loa (eye worm)	hypothetical protein	0.0284	0.5902	1
Schistosoma mansoni	calcium-activated potassium channel	0.0284	0.5902	0.5902
Echinococcus multilocularis	microtubule associated protein 2	0.0472	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0904	0.1531
Trypanosoma cruzi	ion transport protein, putative	0.0014	0	0.5
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0015	0.0019	0.1199
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0904	0.0904
Echinococcus granulosus	small conductance calcium activated potassium	0.0284	0.5902	0.5902
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0015	0.0019	0.0019
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0021	0.0156	1
Leishmania major	ion transport protein-like protein	0.0014	0	0.5
Brugia malayi	Pre-SET motif family protein	0.0103	0.1937	1
Leishmania major	hypothetical protein, conserved	0.0014	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0142	0.2808	0.4758
Loa Loa (eye worm)	acetyltransferase	0.0071	0.1257	0.213
Mycobacterium tuberculosis	Possible transmembrane cation transporter	0.0014	0	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0014	0	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0021	0.0156	0.0695
Brugia malayi	Pre-SET motif family protein	0.0015	0.0019	0.0097
Trypanosoma cruzi	calcium/potassium channel (CAKC), putative	0.0014	0	0.5
Leishmania major	hypothetical protein, conserved	0.0014	0	0.5
Mycobacterium ulcerans	transmembrane cation transporter	0.0014	0	0.5
Plasmodium vivax	SET domain protein, putative	0.0015	0.0019	0.1199
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0021	0.0156	1
Trichomonas vaginalis	set domain proteins, putative	0.0117	0.2246	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0015	0.0019	0.0019
Trypanosoma brucei	calcium-activated potassium channel, putative	0.0014	0	0.5
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0021	0.0156	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0904	0.0904
Leishmania major	potassium channel subunit-like protein	0.0014	0	0.5
Echinococcus granulosus	histone lysine methyltransferase setb	0.0015	0.0019	0.0019
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0021	0.0156	0.0695
Schistosoma mansoni	hypothetical protein	0.0284	0.5902	0.5902
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0071	0.1257	0.1257
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0015	0.0019	0.0019
Entamoeba histolytica	acetyltransferase, GNAT family	0.0019	0.0118	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0904	0.0904
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0904	0.4666
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0015	0.0019	0.0019
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0021	0.0156	0.0156
Echinococcus multilocularis	small conductance calcium activated potassium	0.0284	0.5902	0.5902
Trypanosoma cruzi	calcium/potassium channel (CAKC), putative	0.0014	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0904	0.0904
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0103	0.1937	0.3282
Trypanosoma cruzi	calcium-activated potassium channel, putative	0.0014	0	0.5
Leishmania major	calcium/potassium channel (CAKC), putative	0.0014	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	8.9125 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)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	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: CHEMBL1735944

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 1542495