TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 356.32 | Formula: C15H11F3N2O3S
H donors: 1 H acceptors: 3 LogP: 3.63 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1ccc(c(c1)O)c1onc(c1c1cscn1)C(F)(F)F
InChi: 1S/C15H11F3N2O3S/c1-2-22-8-3-4-9(11(21)5-8)13-12(10-6-24-7-19-10)14(20-23-13)15(16,17)18/h3-7,21H,2H2,1H3
InChiKey: LBYBIRONINVBHF-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	lamin A/C	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	neuropeptide S receptor 1	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)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Onchocerca volvulus		Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Brugia malayi	Intermediate filament tail domain containing protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	neuropeptide s receptor	Get druggable targets OG5_136011	All targets in OG5_136011
Schistosoma japonicum	Intermediate filament protein ifa-1, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	neuropeptide receptor A26	Get druggable targets OG5_136011	All targets in OG5_136011
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	neuropeptide s receptor	Get druggable targets OG5_136011	All targets in OG5_136011
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	musashi	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	cytoplasmic intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	ko:K07611 lamin, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	Lamin-C, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	intermediate filament proteins	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	lamin dm0	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	lamin dm0	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Onchocerca volvulus		Get druggable targets OG5_128723	All targets in OG5_128723
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)	intermediate filament tail domain-containing protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	neuropeptide receptor A26	Get druggable targets OG5_136011	All targets in OG5_136011
Schistosoma japonicum	IPR000276,Rhodopsin-like GPCR superfamily,domain-containing	Get druggable targets OG5_136011	All targets in OG5_136011
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
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	cytoplasmic intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
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
Echinococcus multilocularis	neuropeptide receptor A26	0.0558	0.2904	0.2904
Echinococcus granulosus	neuropeptide s receptor	0.0558	0.2904	0.2904
Echinococcus granulosus	para nitrobenzyl esterase	0.0318	0.162	0.162
Echinococcus granulosus	intermediate filament protein	0.0033	0.009	0.009
Brugia malayi	Carboxylesterase family protein	0.0318	0.162	0.1612
Schistosoma mansoni	hypothetical protein	0.0043	0.0148	0.0059
Entamoeba histolytica	hypothetical protein	0.0043	0.0148	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0148	0.0148
Echinococcus granulosus	acetylcholinesterase	0.1884	1	1
Brugia malayi	Carboxylesterase family protein	0.1884	1	1
Onchocerca volvulus		0.0318	0.162	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0211	0.0211
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0148	0.0059
Onchocerca volvulus		0.0318	0.162	1
Loa Loa (eye worm)	carboxylesterase	0.0318	0.162	0.162
Echinococcus multilocularis	musashi	0.0033	0.009	0.009
Loa Loa (eye worm)	hypothetical protein	0.0318	0.162	0.162
Echinococcus multilocularis	neuroligin	0.0318	0.162	0.162
Echinococcus granulosus	BC026374 protein S09 family	0.0318	0.162	0.162
Echinococcus granulosus	acetylcholinesterase	0.1884	1	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.1884	1	1
Echinococcus granulosus	neuroligin	0.0318	0.162	0.162
Onchocerca volvulus		0.0318	0.162	1
Loa Loa (eye worm)	hypothetical protein	0.0318	0.162	0.162
Schistosoma mansoni	gliotactin	0.0318	0.162	0.1544
Schistosoma mansoni	acetylcholinesterase	0.0318	0.162	0.1544
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0211	0.0211
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0211	0.0122
Echinococcus multilocularis	lamin	0.0033	0.009	0.009
Echinococcus granulosus	lamin	0.0033	0.009	0.009
Echinococcus granulosus	neuropeptide receptor A26	0.0558	0.2904	0.2904
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0318	0.162	0.162
Brugia malayi	hypothetical protein	0.0043	0.0148	0.0139
Loa Loa (eye worm)	hypothetical protein	0.0318	0.162	0.162
Echinococcus granulosus	lamin dm0	0.0033	0.009	0.009
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0318	0.162	0.1544
Loa Loa (eye worm)	hypothetical protein	0.0318	0.162	0.162
Loa Loa (eye worm)	hypothetical protein	0.1884	1	1
Brugia malayi	intermediate filament protein	0.0033	0.009	0.0081
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0318	0.162	0.5
Loa Loa (eye worm)	hypothetical protein	0.1884	1	1
Loa Loa (eye worm)	hypothetical protein	0.0318	0.162	0.162
Loa Loa (eye worm)	hypothetical protein	0.0318	0.162	0.162
Onchocerca volvulus		0.0318	0.162	1
Entamoeba histolytica	hypothetical protein	0.0043	0.0148	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0318	0.162	0.162
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0087	0.0087
Echinococcus multilocularis	acetylcholinesterase	0.1884	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0318	0.162	0.1544
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0318	0.162	0.5
Echinococcus multilocularis	neuropeptide s receptor	0.0558	0.2904	0.2904
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0211	0.0211
Echinococcus multilocularis	acetylcholinesterase	0.1884	1	1
Onchocerca volvulus		0.0318	0.162	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0318	0.162	0.162
Brugia malayi	Carboxylesterase family protein	0.0318	0.162	0.1612
Loa Loa (eye worm)	hypothetical protein	0.0033	0.009	0.009
Loa Loa (eye worm)	hypothetical protein	0.0318	0.162	0.162
Schistosoma mansoni	BC026374 protein (S09 family)	0.0318	0.162	0.1544
Brugia malayi	Carboxylesterase family protein	0.0318	0.162	0.1612
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0211	0.0211
Echinococcus granulosus	carboxylesterase 5A	0.1884	1	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0033	0.009	0.009
Loa Loa (eye worm)	intermediate filament protein	0.0033	0.009	0.009
Loa Loa (eye worm)	carboxylesterase	0.0318	0.162	0.162
Echinococcus multilocularis	para nitrobenzyl esterase	0.0318	0.162	0.162
Brugia malayi	hypothetical protein	0.0318	0.162	0.1612
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0211	0.0202
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0017	0.0009	0.0009
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0318	0.162	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1884	1	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0318	0.162	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0211	0.0211
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0211	0.0122
Entamoeba histolytica	hypothetical protein	0.0043	0.0148	0.5
Brugia malayi	Carboxylesterase family protein	0.0318	0.162	0.1612
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0211	0.0122
Trichomonas vaginalis	spcc417.12 protein, putative	0.0318	0.162	0.5
Brugia malayi	Intermediate filament tail domain containing protein	0.0033	0.009	0.0081
Echinococcus multilocularis	lamin dm0	0.0033	0.009	0.009
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0318	0.162	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0148	0.0148
Entamoeba histolytica	hypothetical protein	0.0043	0.0148	0.5
Loa Loa (eye worm)	carboxylesterase	0.1884	1	1
Echinococcus multilocularis	carboxylesterase 5A	0.1884	1	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0318	0.162	0.1544
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0318	0.162	0.1544

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	4.6535 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	7.3078 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No 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)	= 10 um	PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 11.2202 um	PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 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)	39.8107 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	112.2018 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1423453

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 1307667