TDR Targets

Basic information

Technical information

TDR Targets ID: 1445149
Name: N-[4-amino-2-[2-(2-ethylpiperidin-1-yl)-2-oxo ethyl]sulfanyl-6-oxo-3H-pyrimidin-5-yl]-3,4-d imethoxybenzamide
MW: 475.561 | Formula: C22H29N5O5S
H donors: 3 H acceptors: 5 LogP: 2.79 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCC1CCCCN1C(=O)CSc1nc(N)c(c(n1)O)NC(=O)c1ccc(c(c1)OC)OC
InChi: 1S/C22H29N5O5S/c1-4-14-7-5-6-10-27(14)17(28)12-33-22-25-19(23)18(21(30)26-22)24-20(29)13-8-9-15(31-2)16(11-13)32-3/h8-9,11,14H,4-7,10,12H2,1-3H3,(H,24,29)(H3,23,25,26,30)
InChiKey: CJXXZJBDASRIRO-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

N-[4-amino-2-[2-(2-ethyl-1-piperidyl)-2-oxo-ethyl]sulfanyl-6-oxo-3H-pyrimidin-5-yl]-3,4-dimethoxy-benzamide
N-[4-amino-2-[[2-(2-ethyl-1-piperidinyl)-2-oxoethyl]thio]-6-oxo-3H-pyrimidin-5-yl]-3,4-dimethoxybenzamide
N-[4-amino-2-[[2-(2-ethyl-1-piperidyl)-2-keto-ethyl]thio]-6-keto-3H-pyrimidin-5-yl]-3,4-dimethoxy-benzamide
N-[4-amino-2-[2-(2-ethylpiperidin-1-yl)-2-oxo-ethyl]sulfanyl-6-oxo-3H-pyrimidin-5-yl]-3,4-dimethoxy-benzamide
MLS000103713
SMR000018137

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	caspase 1, apoptosis-related cysteine peptidase	Starlite/ChEMBL	No references
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references
Homo sapiens	caspase 7, apoptosis-related cysteine peptidase	Starlite/ChEMBL	No references
Bacillus anthracis	Anthrax lethal factor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	caspase-7 (C14 family)	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus granulosus	caspase	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	Get druggable targets OG5_130238	All targets in OG5_130238
Schistosoma mansoni	caspase-3 (C14 family)	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus granulosus	caspase 3	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus multilocularis	caspase	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus multilocularis	caspase 3	Get druggable targets OG5_130238	All targets in OG5_130238
Schistosoma japonicum	ko:K02187 caspase 3, apoptosis-related cysteine protease, putative	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	Get druggable targets OG5_130238	All targets in OG5_130238
Schistosoma japonicum	ko:K04397 caspase 7, apoptosis-related cysteine protease, putative	Get druggable targets OG5_130238	All targets in OG5_130238
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Cell death protein 3 precursor	caspase 7, apoptosis-related cysteine peptidase	303 aa	256 aa	37.1 %
Echinococcus granulosus	caspase 8	caspase 1, apoptosis-related cysteine peptidase	383 aa	312 aa	26.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	aminopeptidase N	0.0063	0.0082	0.0082
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0063	0.0082	0.0082
Schistosoma mansoni	Tata binding protein associated factor (M01 family)	0.0063	0.0082	0.0082
Echinococcus multilocularis	caspase 2	0.0103	0.0442	0.0442
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0063	0.0082	1
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0063	0.0082	1
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0101	0.0423	0.0423
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0101	0.0423	0.0423
Echinococcus granulosus	caspase	0.0141	0.078	0.078
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0063	0.0082	0.0082
Schistosoma mansoni	caspase-7 (C14 family)	0.0141	0.078	0.078
Toxoplasma gondii	aminopeptidase n, putative	0.0063	0.0082	1
Brugia malayi	Cell death protein 3 precursor	0.0103	0.0442	0.1017
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0082	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0179	0.1113	0.1113
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0082	0.0082
Brugia malayi	hypothetical protein	0.0063	0.0082	0.0189
Plasmodium falciparum	M1-family alanyl aminopeptidase, putative	0.0063	0.0082	1
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.118	1	1
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0063	0.0082	1
Plasmodium falciparum	M1-family alanyl aminopeptidase	0.0063	0.0082	1
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0101	0.0423	0.0423
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0423	0.0423
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0063	0.0082	1
Onchocerca volvulus	Cell death protein 3 homolog	0.0103	0.0442	0.3489
Schistosoma mansoni	fatty-acid amide hydrolase	0.0101	0.0423	0.0423
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.118	1	1
Brugia malayi	Phospholipase A2 family protein	0.0179	0.1113	0.2563
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.118	1	1
Toxoplasma gondii	aminopeptidase N protein	0.0063	0.0082	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0063	0.0082	0.0082
Trypanosoma cruzi	aminopeptidase, putative	0.0063	0.0082	1
Toxoplasma gondii	aminopeptidase N, putative	0.0063	0.0082	1
Brugia malayi	Peptidase family M1 containing protein	0.0063	0.0082	0.0189
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0063	0.0082	0.0082
Trypanosoma cruzi	aminopeptidase, putative	0.0063	0.0082	1
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.0141	0.078	0.078
Loa Loa (eye worm)	hypothetical protein	0.0179	0.1113	0.1113
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0442	0.0442
Loa Loa (eye worm)	aminopeptidase N	0.0063	0.0082	0.0082
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0063	0.0082	0.0082
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0063	0.0082	1
Schistosoma mansoni	amidase	0.0101	0.0423	0.0423
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0063	0.0082	1
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0063	0.0082	0.0082
Brugia malayi	hypothetical protein	0.0063	0.0082	0.0189
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.1992	0.5
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0063	0.0082	1
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0063	0.0082	0.0082
Mycobacterium ulcerans	aminopeptidase N PepN	0.0063	0.0082	0.5
Leishmania major	puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0063	0.0082	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0063	0.0082	0.0082
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0063	0.0082	0.0082
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0101	0.0423	0.0423
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.0141	0.078	0.078
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0063	0.0082	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0082	0.0082
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0063	0.0082	0.0082
Loa Loa (eye worm)	TATA binding protein associated factor	0.0063	0.0082	0.0082
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0063	0.0082	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0063	0.0082	0.0082
Echinococcus granulosus	caspase 3	0.0088	0.0305	0.0305
Schistosoma mansoni	caspase-3 (C14 family)	0.0141	0.078	0.078
Onchocerca volvulus	Phospholipase A2 homolog	0.0179	0.1113	1
Brugia malayi	Peptidase family M1 containing protein	0.0063	0.0082	0.0189
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0063	0.0082	0.0082
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0063	0.0082	0.0082
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0063	0.0082	1
Brugia malayi	hypothetical protein	0.0542	0.4341	1
Schistosoma mansoni	caspase-7 (C14 family)	0.0103	0.0442	0.0442
Brugia malayi	amidase	0.0101	0.0423	0.0975
Schistosoma mansoni	aminopeptidase A (M01 family)	0.0063	0.0082	0.0082
Brugia malayi	TATA binding protein associated factor	0.0063	0.0082	0.0189
Echinococcus multilocularis	caspase 3	0.0088	0.0305	0.0305
Brugia malayi	Peptidase family M1 containing protein	0.0063	0.0082	0.0189
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0063	0.0082	0.0082
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0063	0.0082	1
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0063	0.0082	1
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0063	0.0082	1
Trypanosoma brucei	Aminopeptidase M1, putative	0.0063	0.0082	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0063	0.0082	0.0082
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0063	0.0082	1
Echinococcus multilocularis	caspase	0.0141	0.078	0.078
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0063	0.0082	1
Entamoeba histolytica	aminopeptidase, putative	0.0063	0.0082	0.5
Echinococcus multilocularis	aminopeptidase N	0.0063	0.0082	0.0082
Echinococcus granulosus	caspase 2	0.0103	0.0442	0.0442
Trypanosoma brucei	Aminopeptidase M1, putative	0.0063	0.0082	1
Trypanosoma brucei	aminopeptidase, putative	0.0063	0.0082	1
Mycobacterium ulcerans	aminopeptidase N PepN	0.0063	0.0082	0.5
Onchocerca volvulus	Phospholipase A2 homolog	0.0179	0.1113	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.7943 um	PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 3.5481 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)	= 10 um	PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 12.5893 um	PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 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
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 44.6684 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]	ChEMBL.	No reference
Potency (functional)	50.1187 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

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: CHEMBL1594793

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 1445149