Detailed information for compound 1890516

Basic information

Technical information
  • TDR Targets ID: 1890516
  • Name: (E)-3-amino-2-[2-[3-(3-ethoxypropyl)-4-oxoqui nazolin-2-yl]sulfanylacetyl]but-2-enenitrile
  • MW: 386.468 | Formula: C19H22N4O3S
  • H donors: 1 H acceptors: 3 LogP: 2.56 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOCCCn1c(SCC(=O)/C(=C(/N)\C)/C#N)nc2c(c1=O)cccc2
  • InChi: 1S/C19H22N4O3S/c1-3-26-10-6-9-23-18(25)14-7-4-5-8-16(14)22-19(23)27-12-17(24)15(11-20)13(2)21/h4-5,7-8H,3,6,9-10,12,21H2,1-2H3/b15-13+
  • InChiKey: KXUNQKDTMALAKO-FYWRMAATSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-amino-2-[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
  • 3-amino-2-[2-[3-(3-ethoxypropyl)-4-oxo-quinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
  • (E)-3-amino-2-[2-[3-(3-ethoxypropyl)-4-oxo-quinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
  • 3-amino-2-[2-[[3-(3-ethoxypropyl)-4-oxo-2-quinazolinyl]thio]-1-oxoethyl]but-2-enenitrile
  • (E)-3-amino-2-[2-[[3-(3-ethoxypropyl)-4-oxo-2-quinazolinyl]thio]-1-oxoethyl]but-2-enenitrile
  • 3-amino-2-[2-[[3-(3-ethoxypropyl)-4-keto-quinazolin-2-yl]thio]acetyl]but-2-enenitrile
  • (E)-3-amino-2-[2-[[3-(3-ethoxypropyl)-4-keto-quinazolin-2-yl]thio]acetyl]but-2-enenitrile
  • 3-amino-2-[2-[3-(3-ethoxypropyl)-4-oxo-quinazolin-2-yl]sulfanylethanoyl]but-2-enenitrile
  • (E)-3-amino-2-[2-[3-(3-ethoxypropyl)-4-oxo-quinazolin-2-yl]sulfanylethanoyl]but-2-enenitrile
  • T5228928
  • MLS000402176
  • SMR000263857

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0109 0.2839 0.2839
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0109 0.2839 0.2839
Schistosoma mansoni pyruvate carboxylase 0.0109 0.2839 0.2839
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0109 0.2839 0.2839
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0109 0.2839 1
Leishmania major carboxylase, putative 0.0109 0.2839 0.2839
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0871 0.0813
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0109 0.2839 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0286 1 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0109 0.2839 0.5074
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0109 0.2839 0.2839
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0109 0.2839 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0109 0.2839 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0109 0.2839 0.2839
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0109 0.2839 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0109 0.2839 0.5074
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0286 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.0099 0.0099
Brugia malayi Carboxyl transferase domain containing protein 0.0276 0.9595 1
Toxoplasma gondii pyruvate carboxylase 0.0109 0.2839 0.2839
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0871 0.0813
Loa Loa (eye worm) hypothetical protein 0.006 0.0871 0.0813
Chlamydia trachomatis biotin carboxylase 0.0099 0.2433 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0109 0.2839 1
Trypanosoma brucei acetyl-CoA carboxylase 0.0286 1 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0286 1 1
Mycobacterium ulcerans pyruvate carboxylase 0.0109 0.2839 1
Leishmania major acetyl-CoA carboxylase, putative 0.0286 1 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0276 0.9595 1
Schistosoma mansoni acetyl-CoA carboxylase 0.0286 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0207 0.6803 0.5
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0049 0.0405 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0109 0.2839 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0109 0.2839 0.2839
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0207 0.6803 0.5
Trypanosoma brucei unspecified product 0.0072 0.1329 0.1329
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0109 0.2839 0.2839
Trypanosoma cruzi acetyl-CoA carboxylase 0.0177 0.5594 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0871 0.0813
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0049 0.0405 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10.4179 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) 23.1093 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] 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) = 100 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

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

Bibliographic References

No literature references available for this target.

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