Detailed information for compound 1457621

Basic information

Technical information
  • TDR Targets ID: 1457621
  • Name: 3-(2,5-dimethoxyphenyl)-4-oxo-N-[3-(2-oxopyrr olidin-1-yl)propyl]-2-sulfanylidene-1H-quinaz oline-7-carboxamide
  • MW: 482.552 | Formula: C24H26N4O5S
  • H donors: 2 H acceptors: 3 LogP: 1.92 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1n1c(=S)[nH]c2c(c1=O)ccc(c2)C(=O)NCCCN1CCCC1=O)OC
  • InChi: 1S/C24H26N4O5S/c1-32-16-7-9-20(33-2)19(14-16)28-23(31)17-8-6-15(13-18(17)26-24(28)34)22(30)25-10-4-12-27-11-3-5-21(27)29/h6-9,13-14H,3-5,10-12H2,1-2H3,(H,25,30)(H,26,34)
  • InChiKey: NIJYRNJIBALGCS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(2,5-dimethoxyphenyl)-4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-thioxo-1H-quinazoline-7-carboxamide
  • 3-(2,5-dimethoxyphenyl)-4-oxo-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-2-thioxo-1H-quinazoline-7-carboxamide
  • 3-(2,5-dimethoxyphenyl)-4-keto-N-[3-(2-ketopyrrolidin-1-yl)propyl]-2-thioxo-1H-quinazoline-7-carboxamide
  • MLS000519654
  • SMR000130072
  • EU-0053740

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens huntingtin Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
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
Schistosoma mansoni serine/threonine protein kinase 0.0425 1 1
Trypanosoma cruzi cdc2-related kinase 3 0.0281 0.0426 0.5
Entamoeba histolytica cell division protein kinase 2, putative 0.0281 0.0426 0.5
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0281 0.0426 0.0426
Trypanosoma cruzi cdc2-related kinase 1 0.0281 0.0426 0.5
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0281 0.0426 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0425 1 1
Plasmodium falciparum protein kinase 5 0.0281 0.0426 0.5
Loa Loa (eye worm) CDC7 protein kinase 0.0425 1 1
Plasmodium vivax protein kinase Crk2 0.0281 0.0426 0.5
Entamoeba histolytica cell division protein kinase 2, putative 0.0281 0.0426 0.5
Giardia lamblia Kinase, CDC7 0.0425 1 1
Trypanosoma brucei cdc2-related kinase 3 0.0281 0.0426 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0425 1 1
Echinococcus granulosus CDC7 cell division cycle 7 0.0425 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0425 1 1
Trypanosoma cruzi cdc2-related kinase 3 0.0281 0.0426 0.5
Trypanosoma cruzi cdc2-related kinase 1 0.0281 0.0426 0.5
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0281 0.0426 0.0426
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0281 0.0426 0.0426
Echinococcus multilocularis CDC7 cell division cycle 7 0.0425 1 1
Trypanosoma brucei cdc2-related kinase 1 0.0281 0.0426 0.5
Onchocerca volvulus 0.0425 1 0.5
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0281 0.0426 0.5
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0281 0.0426 0.5
Onchocerca volvulus 0.0425 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0828 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 28.1838 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
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 56.2341 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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