TDR Targets

Basic information

Technical information

TDR Targets ID: 1332303
Name: N-(3-methylphenyl)-2-quinolin-8-ylsulfanylace tamide
MW: 308.397 | Formula: C18H16N2OS
H donors: 1 H acceptors: 2 LogP: 3.97 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1cccc(c1)C)CSc1cccc2c1nccc2
InChi: 1S/C18H16N2OS/c1-13-5-2-8-15(11-13)20-17(21)12-22-16-9-3-6-14-7-4-10-19-18(14)16/h2-11H,12H2,1H3,(H,20,21)
InChiKey: XRYAALNBKXXWSA-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

N-(3-methylphenyl)-2-(8-quinolylsulfanyl)acetamide
N-(3-methylphenyl)-2-(8-quinolylthio)acetamide
N-(3-methylphenyl)-2-quinolin-8-ylsulfanyl-ethanamide
Oprea1_594916
Oprea1_573688

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	synuclein, alpha (non A4 component of amyloid precursor)	Starlite/ChEMBL	No references
Homo sapiens	muscleblind-like splicing regulator 1	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	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
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
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	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	muscleblind protein 1	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
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	Muscleblind-like protein	Get druggable targets OG5_132352	All targets in OG5_132352
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %
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)	G-protein coupled receptor	0.0041	0.0733	0.0733
Brugia malayi	Cytochrome P450 family protein	0.0059	0.1924	0.1285
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3078	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Onchocerca volvulus		0.0041	0.0733	0.5
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0041	0.0733	0.0733
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Onchocerca volvulus		0.0041	0.0733	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1662	0.3962
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.1662	0.1003
Onchocerca volvulus		0.0041	0.0733	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.3078	0.3078
Onchocerca volvulus		0.0041	0.0733	0.5
Echinococcus multilocularis	muscleblind protein	0.018	1	1
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0059	0.1924	0.5
Onchocerca volvulus		0.0041	0.0733	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1662	0.1003
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Loa Loa (eye worm)	melatonin receptor type 1A	0.0041	0.0733	0.0733
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Onchocerca volvulus		0.0041	0.0733	0.5
Brugia malayi	RNA binding protein	0.0076	0.3078	0.2531
Loa Loa (eye worm)	G-protein coupled receptor	0.0041	0.0733	0.0733
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Onchocerca volvulus		0.0041	0.0733	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Onchocerca volvulus		0.0041	0.0733	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0041	0.0733	0.0733
Loa Loa (eye worm)	cytochrome P450 family protein	0.0074	0.2894	0.2894
Loa Loa (eye worm)	cytochrome P450 family protein	0.0059	0.1924	0.1924
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Onchocerca volvulus		0.0041	0.0733	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1662	0.3962
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Brugia malayi	Cytochrome P450 family protein	0.0059	0.1924	0.1285
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Onchocerca volvulus		0.0041	0.0733	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3078	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0041	0.0733	0.5
Onchocerca volvulus		0.0041	0.0733	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3078	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Brugia malayi	Cytochrome P450 family protein	0.0074	0.2894	0.2332
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.3078	0.3078
Loa Loa (eye worm)	hypothetical protein	0.018	1	1
Trypanosoma cruzi	cytochrome P450, putative	0.0059	0.1924	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0059	0.1924	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0041	0.0733	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Echinococcus granulosus	tar DNA binding protein	0.0076	0.3078	0.2531
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3078	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0041	0.0733	0.0733
Onchocerca volvulus		0.0041	0.0733	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3078	1
Trypanosoma brucei	cytochrome P450, putative	0.0059	0.1924	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Onchocerca volvulus		0.0041	0.0733	0.5
Onchocerca volvulus		0.0041	0.0733	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Loa Loa (eye worm)	CYP4Cod1	0.0059	0.1924	0.1924
Brugia malayi	TAR-binding protein	0.0076	0.3078	0.2531
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Loa Loa (eye worm)	RNA binding protein	0.0076	0.3078	0.3078
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Onchocerca volvulus		0.0041	0.0733	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1662	0.1003
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.3078	0.2531
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Loa Loa (eye worm)	neuropeptide F receptor	0.0041	0.0733	0.0733
Onchocerca volvulus		0.0041	0.0733	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0059	0.1924	0.1924
Echinococcus granulosus	muscleblind protein	0.018	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1662	0.1003
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Loa Loa (eye worm)	TYRA-2 protein	0.0041	0.0733	0.0733
Echinococcus multilocularis	muscleblind protein 1	0.018	1	1
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.3078	0.2531
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Leishmania major	cytochrome p450-like protein	0.0059	0.1924	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.1662	0.1662
Loa Loa (eye worm)	hypothetical protein	0.018	1	1
Onchocerca volvulus		0.0041	0.0733	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1662	0.1003
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0041	0.0733	0.0733
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1662	0.3962
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0041	0.0733	0.0733
Loa Loa (eye worm)	neuropeptide F receptor	0.0041	0.0733	0.0733
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0733	0.0733

Activities

Activity type	Activity value	Assay description	Source	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)	7.0795 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	8.2753 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)	= 11.2202 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 12.5893 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.1254 uM	PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	15.8489 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	15.8489 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)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	23.7781 uM	PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS assay of beta-arrestin-biased ligands of beta2-adrenergic receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID485386, AID504448, AID504454, AID504459]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23
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: CHEMBL1424707

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 1332303