Detailed information for compound 1445149

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

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
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL No references
Homo sapiens caspase 7, apoptosis-related cysteine peptidase Starlite/ChEMBL No references
Homo sapiens caspase 1, apoptosis-related cysteine peptidase 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
Echinococcus granulosus caspase 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 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
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma mansoni caspase-7 (C14 family) 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 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 japonicum ko:K04397 caspase 7, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238

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

Obtained from network model

Ranking Plot


Putative Targets List


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

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

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.