Detailed information for compound 1887210

Basic information

Technical information
  • TDR Targets ID: 1887210
  • Name: (E)-3-amino-2-[2-[4-oxo-3-(3-propan-2-yloxypr opyl)quinazolin-2-yl]sulfanylacetyl]but-2-ene nitrile
  • MW: 400.495 | Formula: C20H24N4O3S
  • H donors: 1 H acceptors: 3 LogP: 2.99 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/C(=C(\N)/C)/C(=O)CSc1nc2ccccc2c(=O)n1CCCOC(C)C
  • InChi: 1S/C20H24N4O3S/c1-13(2)27-10-6-9-24-19(26)15-7-4-5-8-17(15)23-20(24)28-12-18(25)16(11-21)14(3)22/h4-5,7-8,13H,6,9-10,12,22H2,1-3H3/b16-14+
  • InChiKey: JTJWNXREEKMQMR-JQIJEIRASA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-amino-2-[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
  • (E)-3-amino-2-[2-[3-(3-isopropoxypropyl)-4-oxo-quinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
  • 3-amino-2-[2-[3-(3-isopropoxypropyl)-4-oxo-quinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
  • (E)-3-amino-2-[2-[[3-(3-isopropoxypropyl)-4-oxo-2-quinazolinyl]thio]-1-oxoethyl]but-2-enenitrile
  • 3-amino-2-[2-[[3-(3-isopropoxypropyl)-4-oxo-2-quinazolinyl]thio]-1-oxoethyl]but-2-enenitrile
  • 3-amino-2-[2-[[3-(3-isopropoxypropyl)-4-keto-quinazolin-2-yl]thio]acetyl]but-2-enenitrile
  • (E)-3-amino-2-[2-[[3-(3-isopropoxypropyl)-4-keto-quinazolin-2-yl]thio]acetyl]but-2-enenitrile
  • (E)-3-amino-2-[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylethanoyl]but-2-enenitrile
  • 3-amino-2-[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylethanoyl]but-2-enenitrile
  • MLS000334304
  • SMR000249062
  • T5291322

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

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

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8913 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.122 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 of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.5113 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 18.526 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) 20.5962 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) = 31.6228 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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