TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 579.54 | Formula: C28H29F4N3O6
H donors: 2 H acceptors: 5 LogP: 0.52 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(F)(F)F.CCN1C(=O)[C@@H]2[C@H](C1=O)[C@]1(N[C@@H]2c2ccc(cc2)OC)CCCN(C1=O)Cc1ccc(cc1)F
InChi: 1S/C26H28FN3O4.C2HF3O2/c1-3-30-23(31)20-21(24(30)32)26(28-22(20)17-7-11-19(34-2)12-8-17)13-4-14-29(25(26)33)15-16-5-9-18(27)10-6-16;3-2(4,5)1(6)7/h5-12,20-22,28H,3-4,13-15H2,1-2H3;(H,6,7)/t20-,21-,22-,26-;/m1./s1
InChiKey: KWCDHVQZXJXRLA-PLRPEPICSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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 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 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 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)	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
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

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	Ligand-binding domain of nuclear hormone receptor family protein	0.0033	0.0496	0.0496
Brugia malayi	photoreceptor-specific nuclear receptor	0.0033	0.0496	0.0496
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0033	0.0496	0.0551
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0496	0.0496
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0018	0.0053	0.0059
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0063	0.5
Schistosoma mansoni	ap endonuclease	0.0018	0.0063	0.007
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0063	0.0063
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.1108	0.1108
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0254	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1108	0.123
Echinococcus granulosus	ecdysone induced protein 78C	0.0033	0.0496	0.0551
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1338	0.1486
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0018	0.0053	0.0059
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0033	0.0496	0.0551
Schistosoma mansoni	hypothetical protein	0.0336	0.9004	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1338	0.1486
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0033	0.0496	0.0496
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0496	0.0496
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0033	0.0496	0.0551
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0254	1
Schistosoma mansoni	hypothetical protein	0.0336	0.9004	1
Brugia malayi	hypothetical protein	0.0018	0.0053	0.0053
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0033	0.0496	0.0496
Onchocerca volvulus	Protein ultraspiracle homolog	0.0033	0.0496	0.0496
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0033	0.0496	0.0551
Brugia malayi	RNA binding protein	0.0063	0.1338	0.1338
Echinococcus granulosus	tar DNA binding protein	0.0063	0.1338	0.1486
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0033	0.0496	0.0496
Echinococcus multilocularis	FTZ F1 alpha	0.0033	0.0496	0.0551
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0033	0.0496	0.0496
Echinococcus granulosus	geminin	0.0336	0.9004	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0033	0.0496	0.0496
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1108	0.123
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.1338	0.1486
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0161	0.4073	0.4523
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.1108	0.1108
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0033	0.0496	0.0496
Brugia malayi	hypothetical protein	0.0025	0.0254	0.0254
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1108	0.123
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0033	0.0496	0.0551
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0018	0.0063	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0033	0.0496	0.0551
Echinococcus granulosus	FTZ F1 alpha	0.0033	0.0496	0.0551
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1108	0.123
Brugia malayi	nuclear receptor RXR	0.0018	0.0053	0.0053
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0254	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0018	0.0053	0.0059
Brugia malayi	TAR-binding protein	0.0063	0.1338	0.1338
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0018	0.0063	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0018	0.0053	0.0053
Loa Loa (eye worm)	hypothetical protein	0.0372	1	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0033	0.0496	0.0496
Loa Loa (eye worm)	RNA binding protein	0.0063	0.1338	0.1338
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0053	0.0053
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0053	0.0053
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.0254	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0033	0.0496	0.0551
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0018	0.0053	0.0059
Brugia malayi	hypothetical protein	0.0016	0.0007	0.0007
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0018	0.0063	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0033	0.0496	0.0551
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0033	0.0496	0.0496
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0033	0.0496	0.0496
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1108	0.123
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0254	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0018	0.0053	0.0053
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0053	0.0053
Brugia malayi	Nuclear hormone receptor-like 1	0.0018	0.0053	0.0053
Brugia malayi	Steroid receptor seven-up type 2	0.0033	0.0496	0.0496
Loa Loa (eye worm)	steroid hormone receptor	0.0033	0.0496	0.0496
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0033	0.0496	0.0496
Brugia malayi	hypothetical protein	0.0018	0.0053	0.0053
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0053	0.0053
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0033	0.0496	0.0551
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0063	0.007
Echinococcus multilocularis	ecdysone induced protein 78C	0.0033	0.0496	0.0551
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1338	0.1486
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1108	0.123
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0033	0.0496	0.0496
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0496	0.0496
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0033	0.0496	0.0551
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0179	0.4569	0.5075
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0033	0.0496	0.0496
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0254	1
Brugia malayi	nuclear hormone receptor	0.0033	0.0496	0.0496
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0063	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1338	0.1486
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.0063	0.0063
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.1338	0.1338
Onchocerca volvulus	Bile acid receptor homolog	0.0372	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0033	0.0496	0.0496
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0033	0.0496	0.0551
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0033	0.0496	0.0551
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0496	0.0496
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0222	0.5795	0.5795
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1338	0.1486
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.1338	0.1338
Brugia malayi	steroid hormone receptor	0.0033	0.0496	0.0496
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0033	0.0496	0.0551
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0496	0.0496
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0033	0.0496	0.0551
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0053	0.0053
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.1338	0.1338
Schistosoma mansoni	thyroid hormone receptor	0.0033	0.0496	0.0551
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0063	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0033	0.0496	0.0551
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0033	0.0496	0.0496
Leishmania major	hypothetical protein, conserved	0.0025	0.0254	1
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0.0063	0.5
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0254	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0033	0.0496	0.0496
Schistosoma mansoni	ap endonuclease	0.0018	0.0063	0.007
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0033	0.0496	0.0496
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0254	0.0254
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0033	0.0496	0.0496
Onchocerca volvulus		0.0033	0.0496	0.0496
Brugia malayi	Nuclear hormone receptor-like 1	0.0033	0.0496	0.0496
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0063	0.007
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0033	0.0496	0.0551
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0033	0.0496	0.0551
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0033	0.0496	0.0551
Schistosoma mansoni	RAR-like nuclear receptor	0.0033	0.0496	0.0551
Echinococcus multilocularis	geminin	0.0336	0.9004	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0033	0.0496	0.0551
Schistosoma mansoni	retinoic acid receptor RXR	0.0179	0.4569	0.5075
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0033	0.0496	0.0496
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0496	0.0496
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0033	0.0496	0.0496
Brugia malayi	nuclear receptor NHR-88	0.0033	0.0496	0.0496
Schistosoma mansoni	coup transcription factor	0.0033	0.0496	0.0551
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0033	0.0496	0.0496
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0496	0.0496
Schistosoma mansoni	thyroid hormone receptor	0.0033	0.0496	0.0551
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1108	0.123
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.0063	0.5
Brugia malayi	follicle stimulating hormone receptor	0.0222	0.5795	0.5795
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0033	0.0496	0.0551
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0033	0.0496	0.0551

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.1122 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)	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)	35.4813 uM	PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory)	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: CHEMBL1893863

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 1584160