TDR Targets

Basic information

Technical information

TDR Targets ID: 1436818
Name: 1-[2-[methylsulfonyl-[4-(phenoxy)phenyl]amino ]acetyl]piperidine-4-carboxamide
MW: 431.505 | Formula: C21H25N3O5S
H donors: 1 H acceptors: 4 LogP: 1.5 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N1CCC(CC1)C(=O)N)CN(S(=O)(=O)C)c1ccc(cc1)Oc1ccccc1
InChi: 1S/C21H25N3O5S/c1-30(27,28)24(15-20(25)23-13-11-16(12-14-23)21(22)26)17-7-9-19(10-8-17)29-18-5-3-2-4-6-18/h2-10,16H,11-15H2,1H3,(H2,22,26)
InChiKey: VATJQVNUAJMGHW-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-[2-[methylsulfonyl-[4-(phenoxy)phenyl]amino]-1-oxoethyl]-4-piperidinecarboxamide
1-[2-[mesyl-[4-(phenoxy)phenyl]amino]acetyl]isonipecotamide
1-[2-[methylsulfonyl-[4-(phenoxy)phenyl]amino]ethanoyl]piperidine-4-carboxamide
MLS000113679
SMR000109573

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	nuclear receptor subfamily 2, group E, member 3	Starlite/ChEMBL	No references
Homo sapiens	peroxisome proliferator-activated receptor gamma		No references
Homo sapiens	nuclear receptor corepressor 2	Starlite/ChEMBL	No references
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Brugia malayi	photoreceptor-specific nuclear receptor	Get druggable targets OG5_135311	All targets in OG5_135311
Echinococcus granulosus	nuclear receptor co repressor related ncor	Get druggable targets OG5_131772	All targets in OG5_131772
Echinococcus multilocularis	nuclear receptor co repressor related (ncor)	Get druggable targets OG5_131772	All targets in OG5_131772
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_135311	All targets in OG5_135311

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	ecdysone induced protein 78C	peroxisome proliferator-activated receptor gamma	477 aa	447 aa	28.2 %
Brugia malayi	Nuclear hormone receptor family member nhr-49	nuclear receptor subfamily 2, group E, member 3	410 aa	384 aa	28.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1064	0.3478	0.8656
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0478	0.0982	0.2823
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0623	0.1597	0.3975
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0986	0.3147	0.783
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0986	0.3145	0.7827
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.1064	0.3478	0.3478
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0344	0.041	0.041
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0398	0.064	0.064
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1191	0.4018	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.1191	0.4018	0.8288
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0507	0.1105	0.2473
Trichomonas vaginalis	PIKK family atypical protein kinase	0.081	0.2396	0.5963
Loa Loa (eye worm)	phosphatidylinositol 3	0.1386	0.4848	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0738	0.2087	0.5999
Echinococcus granulosus	serine protein kinase ATM	0.0466	0.0932	0.0932
Leishmania major	phosphatidylinositol 3-kinase, putative	0.081	0.2396	0.5963
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.1191	0.4018	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1064	0.3478	0.3478
Echinococcus multilocularis	serine protein kinase ATM	0.0466	0.0932	0.0932
Entamoeba histolytica	hypothetical protein	0.0466	0.0932	0.268
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0693	0.1898	0.4722
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0431	0.0781	0.0781
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0248	0	0.5
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0517	0.1148	0.3752
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.1064	0.3478	0.3478
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0888	0.2727	0.784
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0293	0.0193	0.0481
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0293	0.0193	0.0193
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.1064	0.3478	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0908	0.2813	0.7001
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0986	0.3145	0.7827
Trypanosoma cruzi	target of rapamycin kinase 3	0.0986	0.3147	0.3147
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0986	0.3145	0.7827
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0466	0.0932	0.0932
Loa Loa (eye worm)	hypothetical protein	0.0293	0.0193	0.0399
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0847	0.2554	0.6357
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.1191	0.4018	1
Loa Loa (eye worm)	hypothetical protein	0.0306	0.0251	0.0517
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.2596	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0888	0.2728	0.6789
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0398	0.064	0.1841
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0888	0.2729	0.6792
Entamoeba histolytica	hypothetical protein	0.0738	0.2087	0.5999
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0466	0.0932	0.0932
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.1536	0.5489	0.5489
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0966	0.3061	0.7618
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.1064	0.3478	0.8656
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0966	0.3061	0.7618
Loa Loa (eye worm)	hypothetical protein	0.0466	0.0932	0.1923
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.081	0.2396	0.5963
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0623	0.1597	0.3975
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0888	0.2727	0.2727
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0629	0.1622	0.1622
Giardia lamblia	GTOR	0.1064	0.3478	1
Loa Loa (eye worm)	hypothetical protein	0.0517	0.1148	0.2369
Leishmania major	hypothetical protein, conserved	0.0265	0.0073	0.0182
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0466	0.0932	0.0932
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0648	0.1707	0.1707
Loa Loa (eye worm)	hypothetical protein	0.0381	0.0568	0.1171
Entamoeba histolytica	protein kinase rad3, putative	0.0466	0.0932	0.268
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0398	0.064	0.064
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0629	0.1622	0.1622
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0888	0.2729	0.6792
Echinococcus multilocularis	nuclear receptor co repressor related (ncor)	0.0333	0.0363	0.0363
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.1064	0.3478	0.3478
Trichomonas vaginalis	conserved hypothetical protein	0.0517	0.1148	0.2858
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0966	0.3061	0.7618
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0721	0.2014	0.5013
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0657	0.1745	0.4343
Loa Loa (eye worm)	hypothetical protein	0.0259	0.005	0.0104
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0344	0.041	0.041
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.2596	1	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.1064	0.3478	0.8656
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0966	0.3061	0.7618
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0466	0.0932	0.0932
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.1064	0.3478	0.3478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0908	0.2813	0.7001
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0248	0	0.5
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0398	0.064	0.1594
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0398	0.064	0.1594
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0888	0.2728	0.6789
Trichomonas vaginalis	conserved hypothetical protein	0.0293	0.0193	0.0481
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.1536	0.5489	0.5489
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.0129	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1064	0.3478	0.8656
Brugia malayi	photoreceptor-specific nuclear receptor	0.0306	0.0251	0.0251
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.2596	1	1
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0888	0.2727	0.6786
Schistosoma mansoni	hypothetical protein	0.0344	0.041	0.041
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.1536	0.5489	0.5489
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0714	0.1988	0.5716
Toxoplasma gondii	FATC domain-containing protein	0.0466	0.0932	0.3045
Trichomonas vaginalis	PIKK family atypical protein kinase	0.081	0.2396	0.5963
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0466	0.0932	0.232
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0986	0.3147	0.783
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0398	0.064	0.1594
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0888	0.2727	0.6786
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0966	0.3061	0.7618
Trichomonas vaginalis	PIKK family atypical protein kinase	0.081	0.2396	0.5963
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0888	0.2729	0.6792
Loa Loa (eye worm)	hypothetical protein	0.0381	0.0568	0.1171
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0888	0.2727	0.2727
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0466	0.0932	0.232
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0657	0.1745	0.4343
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.1064	0.3478	0.8656
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.2596	1	1
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0847	0.2554	0.7343
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0629	0.1622	0.1622
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0888	0.2727	0.2727
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0986	0.3145	0.7827
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0888	0.2727	0.6786
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0888	0.2728	0.6789
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0888	0.2729	0.6792
Echinococcus granulosus	nuclear receptor co repressor related ncor	0.0333	0.0363	0.0363
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.1064	0.3478	1
Trichomonas vaginalis	conserved hypothetical protein	0.0344	0.041	0.1019
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0642	0.1681	0.4184
Loa Loa (eye worm)	hypothetical protein	0.0344	0.041	0.0845
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0398	0.064	0.064
Trichomonas vaginalis	PIKK family atypical protein kinase	0.081	0.2396	0.5963
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.2596	1	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0466	0.0932	0.0932
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0986	0.3145	0.7827
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0466	0.0932	0.0932
Echinococcus granulosus	DNA dependent protein kinase catalytic subunit	0.0431	0.0781	0.0781
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.1064	0.3478	0.3478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0966	0.3061	0.7618
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.033	0.0349	0.087
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0466	0.0932	0.232
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0398	0.064	0.1594
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0966	0.3061	1
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0466	0.0932	0.0932
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0966	0.3061	0.7618
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0623	0.1597	0.3975
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1064	0.3478	0.8656
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0398	0.064	0.1841
Loa Loa (eye worm)	phosphatidylinositol 3	0.1064	0.3478	0.7175
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0251	0.0016	0.004
Loa Loa (eye worm)	hypothetical protein	0.0629	0.1622	0.3346
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.1064	0.3478	0.8656
Brugia malayi	FAT domain containing protein	0.0344	0.041	0.041
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0595	0.1482	0.3687
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0466	0.0932	0.0932

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.79203 um	PUBCHEM_BIOASSAY: Counterscreen for NR2E3 inverse agonists: TR-FRET-based biochemical high throughput dose response assay to identify inverse agonists of the interaction between peroxisome proliferator-activated receptor gamma (PPARg) and nuclear receptor co-repressor 2 (NCOR2). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]	ChEMBL.	No reference
IC50 (functional)	= 1.055 um	PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]	ChEMBL.	No reference
Potency (functional)	0.7943 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)	= 2.8184 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	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: CHEMBL1601194

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 1436818