TDR Targets

Basic information

Technical information

TDR Targets ID: 1348656
Name: N-[4-(azepan-1-ylsulfonyl)phenyl]-2-piperidin -1-ylacetamide
MW: 379.517 | Formula: C19H29N3O3S
H donors: 1 H acceptors: 3 LogP: 2.36 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)N1CCCCCC1)CN1CCCCC1
InChi: 1S/C19H29N3O3S/c23-19(16-21-12-4-3-5-13-21)20-17-8-10-18(11-9-17)26(24,25)22-14-6-1-2-7-15-22/h8-11H,1-7,12-16H2,(H,20,23)
InChiKey: IAAMHVZEYKSOTN-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-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1-piperidyl)acetamide
N-[4-(1-azepanylsulfonyl)phenyl]-2-(1-piperidyl)acetamide
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-piperidino-acetamide
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-piperidin-1-yl-ethanamide
ASN 03798135
MLS000031667
N-[4-(Azepane-1-sulfonyl)-phenyl]-2-piperidin-1-yl-acetamide
SMR000002601

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	geminin, DNA replication inhibitor	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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.004	0.0054	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0047	0.0131	0.0647
Schistosoma mansoni	patched 1	0.0051	0.0172	0.0222
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0051	0.0174	0.0249
Brugia malayi	Carboxylesterase family protein	0.0274	0.2534	0.3284
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0045	0.0104	0.0134
Brugia malayi	Carboxylesterase family protein	0.0046	0.0122	0.0158
Schistosoma mansoni	DNA topoisomerase type I	0.0572	0.5684	0.7367
Loa Loa (eye worm)	hypothetical protein	0.0274	0.2534	0.3284
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0269	0.0348
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0045	0.0104	0.0124
Schistosoma mansoni	hypothetical protein	0.0049	0.0152	0.0197
Echinococcus multilocularis	acetylcholinesterase	0.0274	0.2534	0.2534
Brugia malayi	Inositol-1	0.0045	0.0104	0.0134
Loa Loa (eye worm)	acetylcholinesterase 1	0.0274	0.2534	0.3284
Echinococcus multilocularis	Niemann Pick C1 protein	0.0119	0.089	0.089
Brugia malayi	MH2 domain containing protein	0.0144	0.1158	0.1501
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0046	0.0122	0.0158
Leishmania major	DNA polymerase eta, putative	0.0054	0.0204	0.0301
Toxoplasma gondii	DNA topoisomerase I, putative	0.0764	0.7716	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0269	0.0348
Brugia malayi	hypothetical protein	0.0046	0.0122	0.0158
Schistosoma mansoni	hypothetical protein	0.0372	0.3567	0.4623
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0038	0.0034	0.0044
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0372	0.3567	0.4623
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0067	0.0087
Mycobacterium ulcerans	hypothetical protein	0.0192	0.1665	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0046	0.0122	0.0434
Loa Loa (eye worm)	DNA topoisomerase I	0.0764	0.7716	1
Trichomonas vaginalis	chromobox protein, putative	0.0084	0.0522	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0023	0.003
Echinococcus granulosus	chromobox protein 1	0.0084	0.0522	0.0677
Echinococcus multilocularis	inositol monophosphatase 1	0.0045	0.0104	0.0104
Brugia malayi	Niemann-Pick C1 protein precursor	0.0119	0.089	0.1154
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0051	0.0174	0.0249
Schistosoma mansoni	hypothetical protein	0.0049	0.0152	0.0197
Schistosoma mansoni	DNA polymerase eta	0.0054	0.0204	0.0264
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0131	0.0169
Trypanosoma brucei	DNA topoisomerase type IB small subunit	0.0192	0.1663	0.2925
Echinococcus multilocularis	para nitrobenzyl esterase	0.0046	0.0122	0.0122
Echinococcus granulosus	acetylcholinesterase	0.0274	0.2534	0.3284
Trypanosoma brucei	DNA topoisomerase IB, large subunit	0.0572	0.5684	1
Loa Loa (eye worm)	inositol-1	0.0045	0.0104	0.0134
Echinococcus multilocularis	geminin	0.0205	0.1798	0.1798
Echinococcus granulosus	DNA topoisomerase 1	0.0764	0.7716	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0365	0.3493	0.6122
Echinococcus multilocularis	neuroligin	0.0046	0.0122	0.0122
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0046	0.0122	0.0158
Loa Loa (eye worm)	carboxylesterase	0.0046	0.0122	0.0158
Loa Loa (eye worm)	carboxylesterase	0.0046	0.0122	0.0158
Echinococcus multilocularis	carboxylesterase 5A	0.0274	0.2534	0.2534
Trypanosoma cruzi	DNA polymerase eta, putative	0.0054	0.0204	0.0301
Echinococcus multilocularis	dna polymerase eta	0.0054	0.0204	0.0204
Echinococcus multilocularis	chromobox protein 1	0.0084	0.0522	0.0522
Echinococcus granulosus	expressed conserved protein	0.0112	0.0814	0.1055
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0122	0.0158
Brugia malayi	Carboxylesterase family protein	0.0046	0.0122	0.0158
Mycobacterium ulcerans	carboxylesterase, LipT	0.0046	0.0122	0.0116
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0047	0.0131	0.7399
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0293	0.038
Echinococcus granulosus	chromobox protein 1	0.0084	0.0522	0.0677
Trichomonas vaginalis	chromobox protein, putative	0.0084	0.0522	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0046	0.0122	0.0158
Echinococcus granulosus	neuroligin	0.0046	0.0122	0.0158
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0046	0.0122	0.0158
Loa Loa (eye worm)	carboxylesterase	0.0274	0.2534	0.3284
Echinococcus multilocularis	protein patched	0.0051	0.0172	0.0172
Brugia malayi	CHE-14 protein	0.0051	0.0172	0.0222
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0062	0.0293	0.0459
Loa Loa (eye worm)	hypothetical protein	0.0274	0.2534	0.3284
Onchocerca volvulus		0.0046	0.0122	0.6788
Onchocerca volvulus		0.0046	0.0122	0.6788
Schistosoma mansoni	acetylcholinesterase	0.0046	0.0122	0.0158
Onchocerca volvulus		0.0046	0.0122	0.6788
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0046	0.0122	0.0434
Echinococcus multilocularis	Niemann Pick C1 protein	0.017	0.143	0.143
Trichomonas vaginalis	conserved hypothetical protein	0.0047	0.0131	0.0647
Schistosoma mansoni	hypothetical protein	0.0205	0.1798	0.233
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0365	0.3493	0.6145
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0122	0.0158
Plasmodium falciparum	topoisomerase I	0.0764	0.7716	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0046	0.0122	0.042
Leishmania major	mitochondrial DNA polymerase beta	0.0365	0.3493	0.6122
Trypanosoma cruzi	DNA topoisomerase type IB small subunit, putative	0.0192	0.1663	0.2883
Echinococcus multilocularis	acetylcholinesterase	0.0274	0.2534	0.2534
Brugia malayi	Carboxylesterase family protein	0.0046	0.0122	0.0158
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0045	0.0104	0.0182
Brugia malayi	chromobox protein homolog 3	0.0047	0.0131	0.0169
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0046	0.0122	0.0122
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0046	0.0122	0.0158
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0051	0.0169	1
Echinococcus granulosus	snurportin 1	0.0372	0.3567	0.4623
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0122	0.0158
Brugia malayi	Carboxylesterase family protein	0.0046	0.0122	0.0158
Brugia malayi	Heterochromatin protein 1	0.0084	0.0522	0.0677
Echinococcus granulosus	Niemann Pick C1 protein	0.017	0.143	0.1854
Echinococcus granulosus	dna polymerase eta	0.0054	0.0204	0.0264
Echinococcus multilocularis	sterol regulatory element binding protein	0.0051	0.0172	0.0172
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0067	0.0087
Echinococcus multilocularis	snurportin 1	0.0372	0.3567	0.3567
Plasmodium vivax	topoisomerase I, putative	0.0764	0.7716	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0365	0.3493	0.6122
Loa Loa (eye worm)	hypothetical protein	0.0119	0.089	0.1154
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0045	0.0104	0.0124
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0122	0.0158
Echinococcus granulosus	Protein patched homolog 1	0.0051	0.0172	0.0222
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.1158	0.1501
Brugia malayi	DNA topoisomerase I	0.0764	0.7716	1
Echinococcus multilocularis	expressed conserved protein	0.0112	0.0814	0.0814
Echinococcus granulosus	inositol monophosphatase 1	0.0045	0.0104	0.0134
Echinococcus granulosus	BC026374 protein S09 family	0.0046	0.0122	0.0158
Trypanosoma cruzi	DNA topoisomerase IB, large subunit, putative	0.0572	0.5684	1
Schistosoma mansoni	hypothetical protein	0.0049	0.0152	0.0197
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0204	0.0264
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0046	0.0122	0.0122
Echinococcus granulosus	carboxylesterase 5A	0.0274	0.2534	0.3284
Leishmania major	DNA topoisomerase IB, large subunit	0.0572	0.5684	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0269	0.0348
Schistosoma mansoni	chromobox protein	0.0084	0.0522	0.0677
Brugia malayi	RNA, U transporter 1	0.0099	0.068	0.0881
Echinococcus granulosus	geminin	0.0205	0.1798	0.233
Echinococcus granulosus	acetylcholinesterase	0.0274	0.2534	0.3284
Brugia malayi	Carboxylesterase family protein	0.0274	0.2534	0.3284
Schistosoma mansoni	hypothetical protein	0.0041	0.0067	0.0087
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0173	0.1459	0.2567
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0122	0.0158
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0121	0.091	0.1179
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0045	0.0104	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.1158	0.1501
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0274	0.2534	0.3284
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0046	0.0122	0.042
Schistosoma mansoni	inositol monophosphatase	0.0045	0.0104	0.0134
Schistosoma mansoni	inositol monophosphatase	0.0045	0.0104	0.0134
Schistosoma mansoni	DNA topoisomerase type I	0.0764	0.7716	1
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0051	0.0174	0.0307
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0122	0.0158
Loa Loa (eye worm)	heterochromatin protein 1	0.0084	0.0522	0.0677
Leishmania major	DNA topoisomerase type IB small subunit	0.0192	0.1663	0.2883
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0051	0.0174	0.0249
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0173	0.1459	0.2522
Echinococcus multilocularis	chromobox protein 1	0.0084	0.0522	0.0522
Trypanosoma brucei	DNA polymerase eta, putative	0.0054	0.0204	0.0359
Loa Loa (eye worm)	hypothetical protein	0.006	0.0269	0.0348
Echinococcus granulosus	sterol regulatory element binding protein	0.0051	0.0172	0.0222
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.0172	0.1623
Echinococcus multilocularis	DNA topoisomerase 1	0.0764	0.7716	0.7716
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0173	0.1459	0.2522
Schistosoma mansoni	DNA topoisomerase type I	0.0572	0.5684	0.7367
Schistosoma mansoni	hypothetical protein	0.0205	0.1798	0.233
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0172	0.0222
Echinococcus multilocularis	protein dispatched 1	0.0058	0.0248	0.0248
Onchocerca volvulus		0.0046	0.0122	0.6788
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0192	0.1665	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0046	0.0122	0.0158
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0119	0.089	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0119	0.089	0.1154
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0051	0.0172	0.0222
Brugia malayi	ImpB/MucB/SamB family protein	0.0054	0.0204	0.0264
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0122	0.0158
Trichomonas vaginalis	chromobox protein, putative	0.0051	0.0169	0.1553
Toxoplasma gondii	hypothetical protein	0.0059	0.0254	0.0329
Schistosoma mansoni	gliotactin	0.0046	0.0122	0.0158
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0046	0.0122	0.0158
Schistosoma mansoni	hypothetical protein	0.0049	0.0152	0.0197
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0046	0.0122	0.042
Trichomonas vaginalis	chromobox protein, putative	0.0051	0.0169	0.1553
Schistosoma mansoni	chromobox protein	0.0084	0.0522	0.0677
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0045	0.0104	0.0124
Onchocerca volvulus		0.0046	0.0122	0.6788

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	11.6891 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)	16.3601 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)	28.1838 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
Potency (functional)	31.6228 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (binding)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	112.2018 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1445841

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 1348656