TDR Targets

Basic information

Technical information

TDR Targets ID: 1551667
Name: 1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]- 4-(4-methylphenoxy)butan-1-one
MW: 420.498 | Formula: C21H25FN2O4S
H donors: 0 H acceptors: 3 LogP: 2.76 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(cc1)OCCCC(=O)N1CCN(CC1)S(=O)(=O)c1cccc(c1)F
InChi: 1S/C21H25FN2O4S/c1-17-7-9-19(10-8-17)28-15-3-6-21(25)23-11-13-24(14-12-23)29(26,27)20-5-2-4-18(22)16-20/h2,4-5,7-10,16H,3,6,11-15H2,1H3
InChiKey: RYNGFFUIZHDHLL-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

1-[4-(3-fluorophenyl)sulfonyl-1-piperazinyl]-4-(4-methylphenoxy)butan-1-one
ZINC08241159

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0134	0.51	0.4998
Brugia malayi	ecdysone receptor	0.0063	0.0204	0.0399
Echinococcus multilocularis	ecdysone induced protein 78C	0.0134	0.51	0.4998
Loa Loa (eye worm)	hypothetical protein	0.0134	0.51	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0134	0.51	0.4998
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0134	0.51	1
Schistosoma mansoni	nuclear hormone receptor	0.0134	0.51	0.4998
Brugia malayi	nuclear receptor NHR-67	0.0063	0.0204	0.0399
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0204	0.0399
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0728	0.1427
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0204	0.0399
Loa Loa (eye worm)	hypothetical protein	0.0134	0.51	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0134	0.51	0.4998
Schistosoma mansoni	retinoic acid receptor RXR	0.0134	0.51	0.4998
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0134	0.51	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0134	0.51	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0134	0.51	0.4998
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0204	0.0399
Brugia malayi	nuclear hormone receptor family member odr-7	0.0063	0.0204	0.0399
Loa Loa (eye worm)	hypothetical protein	0.0134	0.51	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0134	0.51	1
Loa Loa (eye worm)	hypothetical protein	0.0134	0.51	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0134	0.51	1
Schistosoma mansoni	thyroid hormone receptor	0.0134	0.51	0.4998
Schistosoma mansoni	thyroid hormone receptor	0.0134	0.51	0.4998
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0134	0.51	0.4998
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0134	0.51	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0134	0.51	0.4998
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0071	0.0728	0.0535
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0134	0.51	1
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0063	0.0204	0.0399
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0134	0.51	0.4998
Brugia malayi	Nuclear hormone receptor-like 1	0.0071	0.0728	0.1427
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0134	0.51	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0134	0.51	1
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0728	0.1427
Brugia malayi	hypothetical protein	0.0063	0.0204	0.0399
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0063	0.0204	0.0399
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0728	0.1427
Onchocerca volvulus	Bile acid receptor homolog	0.0134	0.51	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0134	0.51	1
Loa Loa (eye worm)	hypothetical protein	0.0134	0.51	1
Echinococcus granulosus	FTZ F1 alpha	0.0134	0.51	0.4998
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0728	0.1427
Loa Loa (eye worm)	hypothetical protein	0.0134	0.51	1
Brugia malayi	nuclear receptor NHR-88	0.0063	0.0204	0.0399
Brugia malayi	nuclear hormone receptor	0.0063	0.0204	0.0399
Brugia malayi	photoreceptor-specific nuclear receptor	0.0134	0.51	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0134	0.51	1
Brugia malayi	conserved hypotetical protein	0.0063	0.0204	0.0399
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0134	0.51	0.4998
Brugia malayi	nuclear receptor RXR	0.0071	0.0728	0.1427
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0204	0.0399
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0204	0.0399
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0134	0.51	0.4998
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0134	0.51	1
Loa Loa (eye worm)	DR-78	0.0063	0.0204	0.0399
Echinococcus multilocularis	geminin	0.0205	1	1
Brugia malayi	nuclear receptor NHR-88	0.0134	0.51	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0134	0.51	0.4998
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0134	0.51	0.4998
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0134	0.51	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0134	0.51	0.4998
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0063	0.0204	0.0399
Brugia malayi	Nuclear hormone receptor-like 1	0.0134	0.51	1
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0728	0.1427
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0134	0.51	0.4998
Brugia malayi	hypothetical protein	0.0071	0.0728	0.1427
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0134	0.51	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0134	0.51	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0134	0.51	1
Brugia malayi	Nuclear hormone receptor E75	0.0063	0.0204	0.0399
Brugia malayi	tailless protein	0.0063	0.0204	0.0399
Brugia malayi	nuclear hormone receptor	0.0134	0.51	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0134	0.51	0.4998
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0063	0.0204	0.0399
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0071	0.0728	0.0535
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0134	0.51	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0204	0.0399
Brugia malayi	steroid hormone receptor	0.0134	0.51	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0204	0.0399
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0134	0.51	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0134	0.51	0.4998
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0134	0.51	0.4998
Loa Loa (eye worm)	steroid hormone receptor	0.0134	0.51	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0204	0.0399
Loa Loa (eye worm)	hypothetical protein	0.0134	0.51	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0071	0.0728	0.1427
Brugia malayi	hypothetical protein	0.0071	0.0728	0.1427
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0134	0.51	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0071	0.0728	0.0535
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0134	0.51	0.4998
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0134	0.51	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0071	0.0728	0.1427
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0134	0.51	0.4998
Echinococcus multilocularis	FTZ F1 alpha	0.0134	0.51	0.4998
Onchocerca volvulus		0.0134	0.51	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0134	0.51	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0204	0.0399
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0204	0.0399
Brugia malayi	hypothetical protein	0.0063	0.0204	0.0399
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0204	0.0399
Brugia malayi	ecdysteroid receptor	0.0134	0.51	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0134	0.51	0.4998
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0134	0.51	0.4998
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0134	0.51	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0071	0.0728	0.0535
Loa Loa (eye worm)	hypothetical protein	0.0134	0.51	1
Brugia malayi	Nuclear hormone receptor E75	0.0063	0.0204	0.0399
Loa Loa (eye worm)	nuclear hormone receptor	0.0063	0.0204	0.0399
Brugia malayi	orphan nuclear receptor NR2E1	0.0063	0.0204	0.0399
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0134	0.51	0.4998
Brugia malayi	nuclear receptor RXR	0.0063	0.0204	0.0399
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0134	0.51	0.4998
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0204	0.0399
Brugia malayi	Steroid receptor seven-up type 2	0.0134	0.51	1
Schistosoma mansoni	coup transcription factor	0.0134	0.51	0.4998
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0204	0.0399
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0134	0.51	0.4998

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.037 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)	0.1458 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)	0.206 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)	0.5221 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. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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: CHEMBL1881021

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1551667