TDR Targets

Basic information

Technical information

TDR Targets ID: 1614040
Name: N-ethyl-N-[1-[3-(1-ethylsulfonylpiperidin-4-y l)-3-phenylpropyl]piperidin-4-yl]-2-(4-methyl sulfonylphenyl)acetamide
MW: 617.863 | Formula: C32H47N3O5S2
H donors: 0 H acceptors: 5 LogP: 4.02 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: CCN(C(=O)Cc1ccc(cc1)S(=O)(=O)C)C1CCN(CC1)CCC(c1ccccc1)C1CCN(CC1)S(=O)(=O)CC
InChi: 1S/C32H47N3O5S2/c1-4-35(32(36)25-26-11-13-30(14-12-26)41(3,37)38)29-17-20-33(21-18-29)22-19-31(27-9-7-6-8-10-27)28-15-23-34(24-16-28)42(39,40)5-2/h6-14,28-29,31H,4-5,15-25H2,1-3H3
InChiKey: HGUBMNSXGREHNN-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-ethyl-N-[1-[3-(1-ethylsulfonyl-4-piperidyl)-3-phenyl-propyl]-4-piperidyl]-2-(4-methylsulfonylphenyl)acetamide
N-ethyl-N-[1-[3-(1-ethylsulfonyl-4-piperidinyl)-3-phenylpropyl]-4-piperidinyl]-2-(4-methylsulfonylphenyl)acetamide
N-ethyl-N-[1-[3-(1-ethylsulfonyl-4-piperidyl)-3-phenyl-propyl]-4-piperidyl]-2-(4-mesylphenyl)acetamide
N-ethyl-N-[1-[3-(1-ethylsulfonylpiperidin-4-yl)-3-phenyl-propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)ethanamide
AIDS-218104
AIDS218104
Benzeneacetamide, N-ethyl-N-[1-[(3R)-3-[1-(ethylsulfonyl)-4-piperidinyl]-3-phenylpropyl]-4-piperidinyl]-4-(methylsulfonyl)-

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	chemokine (C-C motif) receptor 2	Starlite/ChEMBL	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0648	0.4349	0.4349
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0081	0.0446	0.1025
Trypanosoma cruzi	hypothetical protein, conserved	0.023	0.1476	1
Schistosoma mansoni	brg-1 associated factor	0.0648	0.4349	1
Schistosoma mansoni	hypothetical protein	0.0648	0.4349	1
Trypanosoma brucei	hypothetical protein, conserved	0.023	0.1476	1
Loa Loa (eye worm)	hypothetical protein	0.0215	0.137	0.315
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.023	0.1476	0.3394
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.023	0.1476	1
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0648	0.4349	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.023	0.1476	1
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0648	0.4349	0.4349
Loa Loa (eye worm)	hypothetical protein	0.023	0.1476	0.3394
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0081	0.0446	0.1025
Schistosoma mansoni	voltage-gated potassium channel	0.0088	0.0497	0.1143
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.023	0.1476	1
Schistosoma mansoni	RNA binding protein	0.023	0.1476	0.3394
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.023	0.1476	0.3394
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.023	0.1476	0.0357
Onchocerca volvulus		0.023	0.1476	0.0357
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0648	0.4349	1
Chlamydia trachomatis	SWIB complex protein	0.0648	0.4349	0.5
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.023	0.1476	1
Echinococcus granulosus	SWI:SNF matrix associated	0.0648	0.4349	0.4349
Chlamydia trachomatis	DNA topoisomerase I	0.0648	0.4349	0.5
Brugia malayi	brahma associated protein 60 kDa	0.0648	0.4349	1
Brugia malayi	brahma associated protein 60 kDa	0.0648	0.4349	1
Leishmania major	hypothetical protein, conserved	0.023	0.1476	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0648	0.4349	0.4349
Loa Loa (eye worm)	cytochrome P450 family protein	0.0027	0.0078	0.0178
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0648	0.4349	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0023	0.0051	0.0051
Schistosoma mansoni	cellular tumor antigen P53	0.0215	0.137	0.315
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0081	0.0446	0.0446
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.023	0.1476	1
Trypanosoma cruzi	WLM domain containing protein, putative	0.023	0.1476	1
Schistosoma mansoni	fusion	0.023	0.1476	0.3394
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0648	0.4349	1
Brugia malayi	Cytochrome P450 family protein	0.0027	0.0078	0.0178
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.023	0.1476	1
Brugia malayi	SWIB/MDM2 domain containing protein	0.0648	0.4349	1
Echinococcus multilocularis	zinc finger protein Ran binding	0.023	0.1476	0.1476
Schistosoma mansoni	voltage-gated potassium channel	0.0023	0.0051	0.0117
Onchocerca volvulus		0.023	0.1476	0.0357
Leishmania major	hypothetical protein, conserved	0.023	0.1476	1
Loa Loa (eye worm)	hypothetical protein	0.023	0.1476	0.3394
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0024	0.0054
Trypanosoma cruzi	hypothetical protein, conserved	0.023	0.1476	1
Onchocerca volvulus		0.023	0.1476	0.0357
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0051	0.0117
Plasmodium vivax	hypothetical protein, conserved	0.0648	0.4349	0.5
Leishmania major	hypothetical protein, conserved	0.023	0.1476	1
Loa Loa (eye worm)	hypothetical protein	0.023	0.1476	0.3394
Schistosoma mansoni	TRABID protein (C64 family)	0.023	0.1476	0.3394
Onchocerca volvulus		0.023	0.1476	0.0357
Trypanosoma cruzi	hypothetical protein, conserved	0.023	0.1476	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0027	0.0078	0.0178
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.023	0.1476	0.1476
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.023	0.1476	0.3394
Echinococcus granulosus	ring and YY1 binding protein	0.023	0.1476	0.1476
Loa Loa (eye worm)	hypothetical protein	0.023	0.1476	0.3394
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0075	0.0409	0.0941
Trichomonas vaginalis	conserved hypothetical protein	0.0648	0.4349	1
Schistosoma mansoni	voltage-gated potassium channel	0.0023	0.0051	0.0117
Echinococcus granulosus	voltage gated potassium channel	0.0023	0.0051	0.0051
Echinococcus granulosus	zinc finger protein Ran binding	0.023	0.1476	0.1476
Schistosoma mansoni	hypothetical protein	0.023	0.1476	0.3394
Schistosoma mansoni	voltage-gated potassium channel	0.0088	0.0497	0.1143
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.023	0.1476	0.3394
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0027	0.0078	0.5
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.023	0.1476	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0075	0.0409	0.0941
Brugia malayi	YY1-associated factor 2	0.023	0.1476	0.3394
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.023	0.1476	0.1476
Schistosoma mansoni	zinc finger protein	0.023	0.1476	0.3394
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.023	0.1476	1
Loa Loa (eye worm)	CYP4Cod1	0.0027	0.0078	0.0178
Brugia malayi	Cytochrome P450 family protein	0.0027	0.0078	0.0178
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0023	0.0051	0.0117
Echinococcus multilocularis	SWI:SNF matrix associated	0.0648	0.4349	0.4349
Schistosoma mansoni	hypothetical protein	0.0648	0.4349	1
Echinococcus multilocularis	voltage gated potassium channel	0.0023	0.0051	0.0051
Leishmania major	hypothetical protein, conserved	0.023	0.1476	1
Onchocerca volvulus		0.0648	0.4349	1
Loa Loa (eye worm)	hypothetical protein	0.023	0.1476	0.3394
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0081	0.0446	0.0446
Echinococcus multilocularis	ring and YY1 binding protein	0.023	0.1476	0.1476
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0023	0.0051	0.0051
Leishmania major	hypothetical protein, conserved	0.023	0.1476	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0648	0.4349	0.4349
Echinococcus granulosus	Zinc finger RanBP2 type	0.023	0.1476	0.1476
Loa Loa (eye worm)	brahma associated protein	0.0648	0.4349	1
Schistosoma mansoni	hypothetical protein	0.0648	0.4349	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0648	0.4349	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0648	0.4349	1
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.023	0.1476	0.1476
Loa Loa (eye worm)	hypothetical protein	0.007	0.0372	0.0856
Trypanosoma cruzi	WLM domain containing protein, putative	0.023	0.1476	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)		Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs	ChEMBL.	22266038
IC50 (binding)	= 2.4 nM	Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells	ChEMBL.	22266038

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: CHEMBL1951907

Bibliographic References

1 literature reference was 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 1614040