TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 408.43 | Formula: C20H16N4O4S
H donors: 2 H acceptors: 6 LogP: 2.27 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C1=C(O)c2ccccc2S(=O)(=O)N1Cc1ccccc1)Nc1ncccn1
InChi: 1S/C20H16N4O4S/c25-18-15-9-4-5-10-16(15)29(27,28)24(13-14-7-2-1-3-8-14)17(18)19(26)23-20-21-11-6-12-22-20/h1-12,25H,13H2,(H,21,22,23,26)
InChiKey: YGBXZXGXABWGTQ-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
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
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
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

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
Loa Loa (eye worm)	hypothetical protein	0.0057	0.276	0.276
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0024	0.0503	0.0503
Trypanosoma cruzi	calpain cysteine peptidase, putative	0.0024	0.0503	0.0503
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.2609	0.2217
Brugia malayi	calpain family protein 1	0.0065	0.3263	0.3263
Brugia malayi	calpain family protein 1	0.0065	0.3263	0.3263
Brugia malayi	calpain 7	0.0024	0.0503	0.0503
Entamoeba histolytica	calpain large subunit domain III containing protein	0.0017	0	0.5
Loa Loa (eye worm)	calpain family protein 1	0.0048	0.2094	0.2094
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0054	0.2517	0.5
Echinococcus multilocularis	cathepsin b	0.0163	1	1
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0065	0.3263	0.2906
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0054	0.2517	0.2121
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0024	0.0503	0.0503
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0024	0.0503	0.0503
Giardia lamblia	Cathepsin B precursor	0.0054	0.2517	0.5
Loa Loa (eye worm)	calpain family protein 1	0.0065	0.3263	0.3263
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0054	0.2517	1
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0024	0.0503	0.1997
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0024	0.0503	0.0503
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0024	0.0503	0.0503
Onchocerca volvulus		0.004	0.1591	0.5
Leishmania major	calpain, putative,cysteine peptidase, Clan CA, family C2, putative	0.0024	0.0503	0.1997
Loa Loa (eye worm)	cathepsin B	0.0054	0.2517	0.2517
Trypanosoma brucei	cysteine peptidase, Clan CA, family C2, putative	0.0024	0.0503	0.1997
Trypanosoma brucei	calpain-like protein, putative	0.0024	0.0503	0.1997
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0068	0.3464	0.3118
Echinococcus granulosus	cathepsin b	0.0163	1	1
Trypanosoma brucei	calpain-like protein, putative	0.0024	0.0503	0.1997
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0024	0.0503	0.1997
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.2609	0.2217
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0024	0.0503	0.1997
Echinococcus multilocularis	cathepsin b	0.0163	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.2609	0.2609
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.2609	0.2217
Echinococcus granulosus	cathepsin b	0.0163	1	1
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0024	0.0503	0.0503
Giardia lamblia	Cathepsin B precursor	0.0054	0.2517	0.5
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0024	0.0503	0.0503
Entamoeba histolytica	protein kinase, putative	0.0017	0	0.5
Trypanosoma brucei	antigen, putative	0.0024	0.0503	0.1997
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0163	1	1
Echinococcus multilocularis	calpain A	0.0068	0.3464	0.3118
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0024	0.0503	0.0503
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0163	1	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.2609	0.2609
Giardia lamblia	Cathepsin B precursor	0.0054	0.2517	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.2609	0.2217
Loa Loa (eye worm)	hypothetical protein	0.0065	0.3263	0.3263
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0163	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0163	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.2609	0.2217
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0054	0.2517	0.2517
Echinococcus multilocularis	calpain family protein 1, d	0.0048	0.2094	0.1675
Trypanosoma brucei	calpain-like protein, putative	0.0024	0.0503	0.1997
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.2609	0.2217
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0068	0.3464	0.3118
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0068	0.3464	0.3118
Toxoplasma gondii	cathepsin B	0.0054	0.2517	0.5
Loa Loa (eye worm)	hypothetical protein	0.004	0.1591	0.1591
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0024	0.0503	0.0503
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.2609	0.2217
Trypanosoma brucei	calpain-like protein, putative	0.0024	0.0503	0.1997
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0163	1	1
Loa Loa (eye worm)	hypothetical protein	0.0163	1	1
Loa Loa (eye worm)	calpain	0.0024	0.0503	0.0503
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0054	0.2517	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.2094	0.2094
Echinococcus granulosus	calpain A	0.0068	0.3464	0.3118
Plasmodium vivax	calpain, putative	0.0024	0.0503	0.5
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.0068	0.3464	0.3118

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.5119 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)	4.1475 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)	22.3872 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
Potency (functional)	31.6228 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	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: CHEMBL1700488

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 1490005