TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 371.311 | Formula: C16H16F3N3O4
H donors: 2 H acceptors: 3 LogP: 3.09 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1OC)C1Nc2cc(nn2C(C1)C(F)(F)F)C(=O)O
InChi: 1S/C16H16F3N3O4/c1-25-11-4-3-8(5-12(11)26-2)9-6-13(16(17,18)19)22-14(20-9)7-10(21-22)15(23)24/h3-5,7,9,13,20H,6H2,1-2H3,(H,23,24)
InChiKey: CXVCWEZBTNWVKX-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 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
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
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)	beta-lactamase	0.0042	0.1059	0.6241
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0142	0.5079	0.8468
Mycobacterium ulcerans	hypothetical protein	0.0042	0.1059	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.1059	0.5
Loa Loa (eye worm)	hypothetical protein	0.0058	0.1697	1
Schistosoma mansoni	hypothetical protein	0.0165	0.5998	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.062	0.3654
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0042	0.1059	0.1766
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.1059	0.5
Mycobacterium ulcerans	esterase/lipase LipP	0.0042	0.1059	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0018	0.0127	0.0212
Echinococcus multilocularis	GPCR, family 2	0.0018	0.0127	0.0212
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0018	0.0127	0.0212
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.1059	0.6089
Mycobacterium leprae	conserved hypothetical protein	0.0042	0.1059	0.5
Onchocerca volvulus		0.0042	0.1059	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1603	0.2513
Echinococcus granulosus	geminin	0.0165	0.5998	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1059	0.6241
Brugia malayi	Intermediate filament tail domain containing protein	0.0031	0.0643	0.3537
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1059	0.6241
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.1059	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0018	0.0127	0.0212
Schistosoma mansoni	hypothetical protein	0.0132	0.4657	0.7716
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.0127	0.0375
Trichomonas vaginalis	esterase, putative	0.0042	0.1059	0.5
Leishmania major	hypothetical protein, conserved	0.0042	0.1059	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1603	0.2513
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.0127	0.0375
Schistosoma mansoni	thyroid hormone receptor	0.0142	0.5079	0.8435
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.1059	0.5
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1059	0.6241
Echinococcus granulosus	beta LACTamase domain containing family member	0.0042	0.1059	0.1766
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0031	0.0643	0.3788
Brugia malayi	intermediate filament protein	0.0031	0.0643	0.3537
Echinococcus multilocularis	lamin	0.0031	0.0643	0.1072
Mycobacterium leprae	Probable lipase LipE	0.0042	0.1059	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.0971	0.5545
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1603	0.2672
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.1697	1
Schistosoma mansoni	hypothetical protein	0.0165	0.5998	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.1603	0.9442
Onchocerca volvulus		0.0042	0.1059	1
Echinococcus granulosus	lamin	0.0031	0.0643	0.1072
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.1059	0.5
Toxoplasma gondii	ABC1 family protein	0.0042	0.1059	0.5
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1059	0.6241
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0132	0.4657	0.7764
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0017	0.0066	0.0389
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.1059	0.1588
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1603	0.2672
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0018	0.0127	0.0212
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0042	0.1059	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1603	0.2672
Schistosoma mansoni	lamin	0.0031	0.0643	0.0879
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.1603	0.9419
Echinococcus granulosus	GPCR family 2	0.0018	0.0127	0.0212
Onchocerca volvulus		0.0042	0.1059	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.1059	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.1059	0.1588
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1603	0.2513
Loa Loa (eye worm)	intermediate filament protein	0.0031	0.0643	0.3788
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0132	0.4657	0.7764
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1059	0.6241
Echinococcus granulosus	lamin dm0	0.0031	0.0643	0.1072
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1603	0.2672
Brugia malayi	beta-lactamase	0.0042	0.1059	0.6089
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0127	0.0749
Echinococcus granulosus	intermediate filament protein	0.0031	0.0643	0.1072
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1059	0.6241
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0971	0.5718
Schistosoma mansoni	thyroid hormone receptor	0.0142	0.5079	0.8435
Brugia malayi	beta-lactamase family protein	0.0042	0.1059	0.6089
Echinococcus multilocularis	geminin	0.0165	0.5998	1
Trypanosoma brucei	hypothetical protein, conserved	0.0042	0.1059	0.5
Echinococcus multilocularis	lamin dm0	0.0031	0.0643	0.1072
Schistosoma mansoni	lamin	0.0031	0.0643	0.0879
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.0127	0.0749
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0643	0.3788
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.1697	1
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.1059	0.5
Schistosoma mansoni	intermediate filament proteins	0.0031	0.0643	0.0879
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.1059	0.6241
Echinococcus multilocularis	musashi	0.0031	0.0643	0.1072
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.1059	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.1697	1
Mycobacterium ulcerans	beta-lactamase	0.0042	0.1059	0.5
Mycobacterium ulcerans	lipase LipD	0.0042	0.1059	0.5
Brugia malayi	beta-lactamase family protein	0.0042	0.1059	0.6089
Schistosoma mansoni	hypothetical protein	0.0039	0.0971	0.1437

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	10 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)	11.6891 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)	= 50.1187 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	95.2834 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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: CHEMBL1339251
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 656628