TDR Targets

Basic information

Technical information

TDR Targets ID: 1363567
Name: 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N -(2,4-difluorophenyl)acetamide
MW: 474.32 | Formula: C18H18BrF2N3O3S
H donors: 1 H acceptors: 3 LogP: 2.68 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccc(cc1F)F)CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)Br
InChi: 1S/C18H18BrF2N3O3S/c19-13-1-4-15(5-2-13)28(26,27)24-9-7-23(8-10-24)12-18(25)22-17-6-3-14(20)11-16(17)21/h1-6,11H,7-10,12H2,(H,22,25)
InChiKey: XXTXXGZRMQMADG-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

2-[4-(4-bromophenyl)sulfonyl-1-piperazinyl]-N-(2,4-difluorophenyl)acetamide
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-(2,4-difluorophenyl)ethanamide
2-{4-[(4-bromophenyl)sulfonyl]piperazin-1-yl}-N-(2,4-difluorophenyl)acetamide
MLS000047351
SMR000033362
MLS000863023

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	thyroid stimulating hormone receptor	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)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	follicle stimulating hormone receptor	Get druggable targets OG5_130089	All targets in OG5_130089
Loa Loa (eye worm)	follicle stimulating hormone receptor	Get druggable targets OG5_130089	All targets in OG5_130089
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	kinesin family 1	0.02	0.6581	0.6581
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.005	0.1181	0.1181
Plasmodium falciparum	transporter, putative	0.005	0.1181	1
Echinococcus granulosus	kinesin family 1	0.02	0.6581	0.6581
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0017	0	0.5
Echinococcus granulosus	serotonin transporter	0.0295	1	1
Trypanosoma brucei	cytochrome P450, putative	0.0026	0.0308	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.005	0.1181	0.1181
Treponema pallidum	sodium- and chloride- dependent transporter	0.0295	1	0.5
Echinococcus multilocularis	serotonin transporter	0.0295	1	1
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.005	0.1181	0.1181
Loa Loa (eye worm)	hypothetical protein	0.0295	1	1
Onchocerca volvulus		0.0295	1	1
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.005	0.1181	0.5
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.005	0.1181	0.1181
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0017	0	0.5
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.005	0.1181	0.1181
Schistosoma mansoni	kinesin eg-5	0.0026	0.0314	0.0314
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0017	0	0.5
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.005	0.1181	1
Trypanosoma cruzi	cytochrome P450, putative	0.0026	0.0308	1
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.005	0.1181	0.1181
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0017	0	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0017	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.005	0.1181	0.1181
Schistosoma mansoni	sodium-dependent amino acid transporter	0.005	0.1181	0.1181
Echinococcus multilocularis	sodium and chloride dependent glycine	0.005	0.1181	0.1181
Loa Loa (eye worm)	hypothetical protein	0.005	0.1181	0.1181
Loa Loa (eye worm)	hypothetical protein	0.0295	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0017	0	0.5
Mycobacterium leprae	Conserved hypothetical protein	0.0017	0	0.5
Brugia malayi	MH2 domain containing protein	0.0144	0.4573	0.4573
Giardia lamblia	Kinesin-5	0.0026	0.0314	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0017	0	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0017	0	0.5
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.005	0.1181	0.1181
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0295	1	1
Entamoeba histolytica	kinesin, putative	0.0026	0.0314	0.5
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.005	0.1181	0.1181
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0017	0	0.5
Loa Loa (eye worm)	CYP4Cod1	0.0026	0.0308	0.0308
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.4573	0.4573
Brugia malayi	hypothetical protein	0.005	0.1181	0.1181
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.005	0.1181	0.1181
Leishmania major	cytochrome p450-like protein	0.0026	0.0308	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.1181	0.1181
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.005	0.1181	0.1181
Toxoplasma gondii	kinesin motor domain-containing protein	0.0026	0.0314	0.2657
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0017	0	0.5
Toxoplasma gondii	hypothetical protein	0.005	0.1181	1
Toxoplasma gondii	hypothetical protein	0.005	0.1181	1
Schistosoma mansoni	hypothetical protein	0.0174	0.5645	0.5645
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0017	0	0.5
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.005	0.1181	0.1181
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0017	0	0.5
Loa Loa (eye worm)	norepinephrine transporter	0.0295	1	1
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.005	0.1181	0.1181
Schistosoma mansoni	sodium/chloride dependent transporter	0.005	0.1181	0.1181
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.005	0.1181	0.1181
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0017	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.005	0.1181	0.1181
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.028	0.9456	0.9456
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.005	0.1181	0.1181
Loa Loa (eye worm)	hypothetical protein	0.0295	1	1
Brugia malayi	Cytochrome P450 family protein	0.0026	0.0308	0.0308
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.005	0.1181	0.1181
Plasmodium vivax	amine transporter, putative	0.005	0.1181	1
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.005	0.1181	1
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0017	0	0.5
Echinococcus granulosus	sodium and chloride dependent glycine	0.005	0.1181	0.1181
Loa Loa (eye worm)	cytochrome P450 family protein	0.0054	0.1341	0.1341
Brugia malayi	Cytochrome P450 family protein	0.0054	0.1341	0.1341
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.005	0.1181	0.1181
Loa Loa (eye worm)	cytochrome P450 family protein	0.0026	0.0308	0.0308
Plasmodium falciparum	amino acid transporter, putative	0.005	0.1181	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.1181	0.1181
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0295	1	1
Plasmodium vivax	hypothetical protein, conserved	0.005	0.1181	1
Schistosoma mansoni	sodium/chloride dependent transporter	0.0295	1	1
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.005	0.1181	0.1181
Echinococcus multilocularis	sodium and chloride dependent glycine	0.005	0.1181	0.1181
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0017	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.005	0.1181	0.1181
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.4573	0.4573
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.005	0.1181	0.1181
Mycobacterium leprae	putative cytochrome p450	0.0017	0	0.5
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0026	0.0308	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.005	0.1181	0.1181
Loa Loa (eye worm)	cytochrome P450 family protein	0.0026	0.0308	0.0308
Loa Loa (eye worm)	hypothetical protein	0.005	0.1181	0.1181
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.005	0.1181	0.1181
Loa Loa (eye worm)	kinesin-like protein KLP2	0.0026	0.0314	0.0314
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.005	0.1181	0.1181
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.005	0.1181	1
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0017	0	0.5
Brugia malayi	Cytochrome P450 family protein	0.0026	0.0308	0.0308
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0017	0	0.5
Loa Loa (eye worm)	serotonin transporter b	0.0295	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0017	0	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0017	0	0.5
Brugia malayi	follicle stimulating hormone receptor	0.028	0.9456	0.9456
Echinococcus granulosus	sodium and chloride dependent glycine	0.005	0.1181	0.1181
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0017	0	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0026	0.0308	1
Schistosoma mansoni	sodium/chloride dependent transporter	0.005	0.1181	0.1181
Brugia malayi	Kinesin motor domain containing protein	0.0026	0.0314	0.0314

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.2818 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)	1.122 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	= 15.8489 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 15.8489 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory)	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)	50.1187 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
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: CHEMBL1491558

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1363567