TDR Targets

Basic information

Technical information

TDR Targets ID: 1408191
Name: 1-[(4-methyl-2,6-dioxo-3H-pyrimidin-5-yl)sulf onyl]-N-(1-phenylethyl)piperidine-4-carboxami de
MW: 420.483 | Formula: C19H24N4O5S
H donors: 3 H acceptors: 7 LogP: 1.93 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Oc1nc(C)c(c(n1)O)S(=O)(=O)N1CCC(CC1)C(=O)NC(c1ccccc1)C
InChi: 1S/C19H24N4O5S/c1-12(14-6-4-3-5-7-14)20-17(24)15-8-10-23(11-9-15)29(27,28)16-13(2)21-19(26)22-18(16)25/h3-7,12,15H,8-11H2,1-2H3,(H,20,24)(H2,21,22,25,26)
InChiKey: DXXSCGYNTIYWTQ-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-methyl-2,6-dioxo-3H-pyrimidin-5-yl)sulfonyl]-N-(1-phenylethyl)-4-piperidinecarboxamide
1-[(2,4-diketo-6-methyl-1H-pyrimidin-5-yl)sulfonyl]-N-(1-phenylethyl)isonipecotamide
ChemDiv3_008651
SMR000132135
MLS000521727
IDI1_026561

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
Loa Loa (eye worm)	transcription factor SMAD2	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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0077	0.4923	1
Leishmania major	cysteine peptidase A (CPA)	0.0023	0.085	0.0967
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0077	0.4923	1
Echinococcus granulosus	cytochrome P450 2K1	0.0017	0.0415	0.0842
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.085	0.1727
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0023	0.085	0.1727
Onchocerca volvulus		0.0023	0.085	0.1246
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0077	0.4923	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.4923	0.4782
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0077	0.4923	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.085	0.1727
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0026	0.1067	1
Brugia malayi	eukaryotic initiation factor 4A	0.0077	0.4923	0.4923
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.085	0.1727
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0077	0.4923	1
Leishmania major	cathepsin L-like protease	0.0023	0.085	0.0967
Brugia malayi	Cytochrome P450 family protein	0.0026	0.1067	0.1067
Echinococcus multilocularis	cathepsin L cysteine protease	0.0023	0.085	0.1727
Onchocerca volvulus		0.0023	0.085	0.1246
Leishmania major	cathepsin L-like protease	0.0023	0.085	0.0967
Leishmania major	cathepsin L-like protease	0.0023	0.085	0.0967
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0077	0.4923	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0023	0.085	0.1727
Brugia malayi	Cytochrome P450 family protein	0.0026	0.1067	0.1067
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0077	0.4923	0.5
Leishmania major	eukaryotic initiation factor 4a, putative	0.0077	0.4923	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0026	0.1067	0.0819
Schistosoma mansoni	cytochrome P450	0.0017	0.0415	0.0842
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0017	0.0415	0.0842
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.085	0.1727
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0023	0.085	0.0596
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0077	0.4923	1
Brugia malayi	Cathepsin L-like precursor	0.0023	0.085	0.085
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.085	0.1727
Entamoeba histolytica	cysteine proteinase, putative	0.0023	0.085	0.1727
Trypanosoma cruzi	cysteine peptidase, putative	0.0023	0.085	0.1727
Loa Loa (eye worm)	cytochrome P450 family protein	0.0055	0.3258	0.307
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.085	0.1727
Echinococcus multilocularis	cysteine protease	0.0023	0.085	0.1727
Onchocerca volvulus		0.0023	0.085	0.1246
Onchocerca volvulus	Cathepsin L homolog	0.0023	0.085	0.1246
Onchocerca volvulus	Cathepsin L homolog	0.0023	0.085	0.1246
Brugia malayi	Cathepsin L-like precursor	0.0023	0.085	0.085
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0017	0.0415	0.0842
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0077	0.4923	1
Toxoplasma gondii	cathepsin CPL	0.0023	0.085	0.0967
Schistosoma mansoni	hypothetical protein	0.0017	0.0415	0.0842
Mycobacterium leprae	putative cytochrome p450	0.0017	0.0415	0.5
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0077	0.4923	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.085	0.1727
Leishmania major	eukaryotic initiation factor 4a, putative	0.0077	0.4923	1
Onchocerca volvulus		0.0023	0.085	0.1246
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.085	0.1727
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0077	0.4923	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0023	0.085	0.1727
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.0271	0.055
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0077	0.4923	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.085	0.1727
Echinococcus multilocularis	cathepsin L cysteine protease	0.0023	0.085	0.1727
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0077	0.4923	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.085	0.1727
Onchocerca volvulus		0.0023	0.085	0.1246
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.085	0.1727
Trypanosoma cruzi	cruzipain precursor, putative	0.0023	0.085	0.1727
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.085	0.1727
Loa Loa (eye worm)	fibroinase	0.0023	0.085	0.0596
Loa Loa (eye worm)	cytochrome P450 family protein	0.0026	0.1067	0.0819
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0023	0.085	0.1727
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0023	0.085	0.1727
Leishmania major	cytochrome p450-like protein	0.0026	0.1067	0.1448
Schistosoma mansoni	cathepsin F (C01 family)	0.0023	0.085	0.1727
Leishmania major	cathepsin L-like protease	0.0023	0.085	0.0967
Mycobacterium leprae	Conserved hypothetical protein	0.0017	0.0415	0.5
Brugia malayi	Papain family cysteine protease containing protein	0.0023	0.085	0.085
Onchocerca volvulus		0.0023	0.085	0.1246
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.085	0.1727
Trypanosoma cruzi	cytochrome P450, putative	0.0026	0.1067	0.2168
Brugia malayi	Cathepsin L-like precursor	0.0023	0.085	0.085
Treponema pallidum	ATP-dependent RNA helicase	0.0077	0.4923	0.5
Brugia malayi	cytochrome P450	0.0017	0.0415	0.0415
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.085	0.1727
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0023	0.085	0.1727
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.085	0.1727
Entamoeba histolytica	cysteine proteinase, putative	0.0016	0.0271	0.055
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0023	0.085	0.1727
Trypanosoma cruzi	cysteine peptidase, putative	0.0023	0.085	0.1727
Loa Loa (eye worm)	cytochrome P450	0.0017	0.0415	0.0148
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.085	0.1727
Plasmodium vivax	vivapain-2	0.0023	0.085	0.1727
Brugia malayi	Cytochrome P450 family protein	0.0017	0.0415	0.0415
Loa Loa (eye worm)	ctsf protein	0.0023	0.085	0.0596
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.085	0.1727
Brugia malayi	Cathepsin L-like precursor	0.0023	0.085	0.085
Brugia malayi	cathepsin L-like precursor	0.0016	0.0271	0.0271
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.085	0.1727
Loa Loa (eye worm)	cysteine protease	0.0023	0.085	0.0596
Trypanosoma cruzi	cysteine peptidase, putative	0.0023	0.085	0.1727
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0017	0.0415	0.0842
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.085	0.1727
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.085	0.1727
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.085	0.1727
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.085	0.1727
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0023	0.085	0.1727
Brugia malayi	Cathepsin L-like precursor	0.0023	0.085	0.085
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0017	0.0415	0.0842
Loa Loa (eye worm)	hypothetical protein	0.0023	0.085	0.0596
Trypanosoma brucei	cytochrome P450, putative	0.0026	0.1067	0.2168
Brugia malayi	Cathepsin L-like precursor	0.0016	0.0271	0.0271
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0016	0.0271	0.055
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.085	0.1727
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0077	0.4923	1
Leishmania major	cathepsin L-like protease	0.0023	0.085	0.0967
Leishmania major	cathepsin L-like protease	0.0023	0.085	0.0967
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0077	0.4923	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.085	0.1727
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.085	0.1727
Plasmodium vivax	vivapain-2	0.0023	0.085	0.1727
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0077	0.4923	1
Onchocerca volvulus	Cathepsin F homolog	0.0023	0.085	0.1246
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.085	0.1727
Trypanosoma cruzi	cytochrome P450, putative	0.0026	0.1067	0.2168
Brugia malayi	Cathepsin L-like precursor	0.0016	0.0271	0.0271
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.085	0.1727
Entamoeba histolytica	cysteine protease, putative	0.0023	0.085	0.1727
Entamoeba histolytica	cysteine proteinase, putative	0.0023	0.085	0.1727
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.085	0.1727
Echinococcus granulosus	cathepsin l1	0.0016	0.0271	0.055
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.085	0.1727
Brugia malayi	Cathepsin L-like precursor	0.0023	0.085	0.085
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0016	0.0271	0.055
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.085	0.1727
Leishmania major	cathepsin L-like protease	0.0023	0.085	0.0967
Echinococcus multilocularis		0.0017	0.0415	0.0842
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0077	0.4923	1
Echinococcus granulosus	cathepsin l1	0.0023	0.085	0.1727
Echinococcus multilocularis	cysteine protease	0.0023	0.085	0.1727
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0016	0.0271	0.0271
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0023	0.085	0.1727
Schistosoma mansoni	cathepsin F (C01 family)	0.0016	0.0271	0.055
Schistosoma mansoni	cathepsin F (C01 family)	0.0023	0.085	0.1727
Onchocerca volvulus		0.0023	0.085	0.1246
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.085	0.1727
Plasmodium vivax	RNA helicase-1, putative	0.0077	0.4923	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.085	0.1727
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0023	0.085	0.0596
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0023	0.085	0.1727
Leishmania major	cathepsin L-like protease	0.0023	0.085	0.0967
Brugia malayi	Cytochrome P450 family protein	0.0055	0.3258	0.3258
Trypanosoma cruzi	cysteine peptidase, putative	0.0023	0.085	0.1727
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0077	0.4923	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0023	0.085	0.1727
Loa Loa (eye worm)	CYP4Cod1	0.0026	0.1067	0.0819

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.5119 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)	4.1475 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)	33.5875 uM	PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	= 39.8107 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)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	100 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: CHEMBL1564430

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 1408191