TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 323.409 | Formula: C19H17NO2S
H donors: 1 H acceptors: 2 LogP: 4.2 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Oc1cccc(c1)c1ccc(s1)C(=O)N(Cc1ccccc1)C
InChi: 1S/C19H17NO2S/c1-20(13-14-6-3-2-4-7-14)19(22)18-11-10-17(23-18)15-8-5-9-16(21)12-15/h2-12,21H,13H2,1H3
InChiKey: XNWZMTIKFFYJMV-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Schistosoma mansoni	neuropeptide receptor	0.0022	0.0275	0.035
Schistosoma mansoni	hypothetical protein	0.0022	0.0275	0.035
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0022	0.0275	0.035
Loa Loa (eye worm)	G-protein coupled receptor	0.0022	0.0275	0.0298
Schistosoma mansoni	hypothetical protein	0.0022	0.0275	0.035
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0022	0.0275	0.035
Schistosoma mansoni	biogenic amine receptor	0.0022	0.0275	0.035
Loa Loa (eye worm)	hypothetical protein	0.0042	0.4049	0.4395
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Schistosoma mansoni	histamine h1 receptor	0.0022	0.0275	0.035
Onchocerca volvulus		0.0022	0.0275	0.5
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Echinococcus granulosus	fetal alzheimer antigen falz	0.0022	0.0351	0.0111
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0022	0.0275	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0059	0.7186	1
Schistosoma mansoni	opsin-like receptor	0.0022	0.0275	0.035
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.0022	0.0275	0.035
Schistosoma mansoni	opsin-like receptor	0.0022	0.0275	0.035
Onchocerca volvulus		0.0022	0.0275	0.5
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Onchocerca volvulus		0.0022	0.0275	0.5
Schistosoma mansoni	biogenic amine receptor	0.0022	0.0275	0.035
Loa Loa (eye worm)	hypothetical protein	0.0041	0.3698	0.4014
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0022	0.0275	0.5
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Onchocerca volvulus		0.0022	0.0275	0.5
Onchocerca volvulus		0.0022	0.0275	0.5
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Schistosoma mansoni	amine GPCR	0.0022	0.0275	0.035
Schistosoma mansoni	myosin xvIII	0.0022	0.0275	0.035
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Brugia malayi	PHD-finger family protein	0.0025	0.0787	0.0526
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0022	0.0275	0.035
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0022	0.0275	0.0298
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0022	0.0275	0.035
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Schistosoma mansoni	amine GPCR	0.0022	0.0275	0.035
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0022	0.0275	0.035
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Loa Loa (eye worm)	TYRA-2 protein	0.0022	0.0275	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0022	0.0275	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0022	0.0275	0.035
Loa Loa (eye worm)	hypothetical protein	0.007	0.9213	1
Schistosoma mansoni	amine GPCR	0.0022	0.0275	0.035
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0022	0.0275	0.035
Onchocerca volvulus		0.0022	0.0275	0.5
Schistosoma mansoni	amine GPCR	0.0022	0.0275	0.035
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Schistosoma mansoni	neuropeptide receptor	0.0022	0.0275	0.035
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0022	0.0351	0.0111
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0022	0.0275	0.035
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0022	0.0275	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Onchocerca volvulus		0.0022	0.0275	0.5
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.0022	0.0275	0.035
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0022	0.0275	0.035
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0022	0.0275	0.035
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0022	0.0275	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0022	0.0275	0.5
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Onchocerca volvulus		0.0022	0.0275	0.5
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Schistosoma mansoni	amine GPCR	0.0022	0.0275	0.035
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0036	0.2814	0.3674
Loa Loa (eye worm)	G-protein coupled receptor	0.0022	0.0275	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Loa Loa (eye worm)	neuropeptide F receptor	0.0022	0.0275	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Schistosoma mansoni	adenoreceptor	0.0022	0.0275	0.035
Loa Loa (eye worm)	neuropeptide F receptor	0.0022	0.0275	0.0298
Loa Loa (eye worm)	melatonin receptor type 1A	0.0022	0.0275	0.0298
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.0022	0.0275	0.035
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.0022	0.0275	0.035
Onchocerca volvulus		0.0022	0.0275	0.5
Schistosoma mansoni	alpha-1 adrenergic receptor	0.0022	0.0275	0.035
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Schistosoma mansoni	bromodomain containing protein	0.0063	0.7844	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Brugia malayi	Bromodomain containing protein	0.0038	0.3249	0.3059
Onchocerca volvulus		0.0022	0.0275	0.5
Schistosoma mansoni	hypothetical protein	0.0022	0.0275	0.035
Schistosoma mansoni	neuropeptide F-like receptor	0.0022	0.0275	0.035
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0022	0.0351	0.0448
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0022	0.0275	0.035
Onchocerca volvulus		0.0022	0.0275	0.5
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.0022	0.0275	0.035
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Schistosoma mansoni	opsin-like receptor	0.0022	0.0275	0.035
Schistosoma mansoni	biogenic amine receptor	0.0022	0.0275	0.035
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0022	0.0275	0.035
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0022	0.0275	0.035
Onchocerca volvulus		0.0022	0.0275	0.5
Onchocerca volvulus		0.0022	0.0275	0.5
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.0022	0.0275	0.035
Schistosoma mansoni	neuropeptide receptor	0.0022	0.0275	0.035
Schistosoma mansoni	neuropeptide F-like receptor	0.0022	0.0275	0.035
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0022	0.0275	0.035
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0022	0.0275	0.035
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0036	0.2814	0.3674
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0059	0.7186	1
Onchocerca volvulus		0.0022	0.0275	0.5
Schistosoma mansoni	neuropeptide f receptor 76f	0.0022	0.0275	0.035
Schistosoma mansoni	growth hormone secretagogue receptor	0.0022	0.0275	0.035
Onchocerca volvulus		0.0022	0.0275	0.5
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0022	0.0275	0.035
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0022	0.0275	0.035
Schistosoma mansoni	neuropeptide receptor	0.0022	0.0275	0.035
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298
Onchocerca volvulus		0.0022	0.0275	0.5
Onchocerca volvulus		0.0022	0.0275	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0022	0.0275	0.035
Loa Loa (eye worm)	hypothetical protein	0.0038	0.3262	0.3541
Schistosoma mansoni	hypothetical protein	0.0022	0.0275	0.035
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0275	0.0298

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 10 %	Inhibition of human placental 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate at 1 uM after 10 mins by radio flow detector-based HPLC analysis in presence of NADH as cofactor	ChEMBL.	22037253
Inhibition (binding)	< 10 %	Inhibition of 17beta-HSD1 in human placental cytosolic fraction using [3H]E1 as substrate after 10 mins at 1 uM by HPLC analysis	ChEMBL.	23145773
Inhibition (binding)	= 42 %	Inhibition of human placental 17beta-HSD2 assessed as formation of [2,4,6,7-3H]-estrone using [2,4,6,7-3H]-estradiol as substrate at 1 uM after 20 mins by radio flow detector-based HPLC analysis in presence of NAD+ as cofactor	ChEMBL.	22037253
Inhibition (binding)	= 42 %	Inhibition of 17beta-HSD2 in human placental microsomal fraction using [3H]E2 as substrate at 1 uM after 20 mins by HPLC analysis	ChEMBL.	23145773
RBA (binding)	< 0.1 %	Displacement of [3H]estradiol from human recombinant ERalpha assessed as relative binding affinity after 1 hr by liquid scintillation counting relative to estradiol	ChEMBL.	22037253
RBA (binding)	< 0.1 %	Displacement of [3H]estradiol from human recombinant ERbeta assessed as relative binding affinity after 1 hr by liquid scintillation counting relative to estradiol	ChEMBL.	22037253

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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: CHEMBL1915951

Bibliographic References

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1564942