Detailed information for compound 1396841

Basic information

Technical information
  • TDR Targets ID: 1396841
  • Name: 2-[3-(2-acetamidoethyl)-4-oxoquinazolin-2-yl] sulfanyl-N-(oxolan-2-ylmethyl)acetamide
  • MW: 404.483 | Formula: C19H24N4O4S
  • H donors: 2 H acceptors: 3 LogP: 0.89 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CSc1nc2ccccc2c(=O)n1CCNC(=O)C)NCC1CCCO1
  • InChi: 1S/C19H24N4O4S/c1-13(24)20-8-9-23-18(26)15-6-2-3-7-16(15)22-19(23)28-12-17(25)21-11-14-5-4-10-27-14/h2-3,6-7,14H,4-5,8-12H2,1H3,(H,20,24)(H,21,25)
  • InChiKey: NWXRJLXZNNWWAU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[3-(2-acetamidoethyl)-4-oxo-quinazolin-2-yl]sulfanyl-N-(tetrahydrofuran-2-ylmethyl)acetamide
  • 2-[[3-(2-acetamidoethyl)-4-oxo-2-quinazolinyl]thio]-N-(2-tetrahydrofuranylmethyl)acetamide
  • 2-[[3-(2-acetamidoethyl)-4-keto-quinazolin-2-yl]thio]-N-(tetrahydrofurfuryl)acetamide
  • 2-[3-(2-acetamidoethyl)-4-oxo-quinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)ethanamide
  • ChemDiv2_007913
  • 2-({3-[2-(acetylamino)ethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}thio)-N-(tetrahydrofuran-2-ylmethyl)acetamide
  • IDI1_006628
  • SMR000030835
  • MLS000095281
  • Oprea1_598939

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
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 0.0862 0.0967 0.3684
Echinococcus granulosus axis inhibition protein axin 0.0861 0.0966 0.0966
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0053 0.0046 0.0177
Loa Loa (eye worm) hypothetical protein 0.0861 0.0966 0.3682
Giardia lamblia Kinase, CMGC GSK 0.0053 0.0046 0.5
Echinococcus multilocularis axis inhibition protein axin 0.0861 0.0966 0.0966
Loa Loa (eye worm) hypothetical protein 0.0861 0.0966 0.3682
Brugia malayi PXA domain containing protein 0.0861 0.0966 0.3682
Plasmodium falciparum glycogen synthase kinase 3 0.0053 0.0046 0.5
Loa Loa (eye worm) PXA domain-containing protein 0.0861 0.0966 0.3682
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0053 0.0046 0.0046
Brugia malayi A-kinase anchor protein 10, precursor 0.0861 0.0966 0.3682
Brugia malayi regulator of G-protein signaling egl-10 0.0861 0.0966 0.3682
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0862 0.0967 0.3684
Brugia malayi hypothetical protein 0.0861 0.0966 0.3682
Entamoeba histolytica hypothetical protein 0.0861 0.0966 1
Echinococcus granulosus regulator of G protein signaling 3 0.2318 0.2624 0.2624
Brugia malayi hypothetical protein 0.0861 0.0966 0.3682
Brugia malayi Regulator of G protein signaling domain containing protein 0.0861 0.0966 0.3682
Brugia malayi regulator of G-protein signaling rgs-7 0.2318 0.2624 1
Schistosoma mansoni serine/threonine protein kinase 0.0862 0.0967 0.3684
Echinococcus multilocularis beta adrenergic receptor kinase 0.0862 0.0967 0.0967
Trichomonas vaginalis conserved hypothetical protein 0.0861 0.0966 1
Echinococcus granulosus regulator of G protein signaling 3 0.2318 0.2624 0.2624
Schistosoma mansoni axis inhibition protein axin 0.0861 0.0966 0.3682
Echinococcus multilocularis regulator of G protein signaling 3 0.2318 0.2624 0.2624
Echinococcus multilocularis regulator of G protein signaling 3 0.2318 0.2624 0.2624
Echinococcus granulosus regulator of G protein signaling 7 0.0861 0.0966 0.0966
Giardia lamblia Kinase, CMGC GSK 0.0053 0.0046 0.5
Schistosoma mansoni z-protein (S1r protein) 0.0861 0.0966 0.3682
Trypanosoma brucei protein kinase, putative 0.0053 0.0046 0.5
Loa Loa (eye worm) RGS-3 protein 0.0861 0.0966 0.3682
Schistosoma mansoni regulator of G protein signaling 0.2318 0.2624 1
Trichomonas vaginalis conserved hypothetical protein 0.0861 0.0966 1
Loa Loa (eye worm) hypothetical protein 0.0861 0.0966 0.3682
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0861 0.0966 0.3682
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0053 0.0046 0.0177
Schistosoma mansoni regulator of G protein signaling 0.0861 0.0966 0.3682
Schistosoma mansoni regulator of G protein signaling 0.2318 0.2624 1
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0861 0.0966 0.3682
Echinococcus granulosus regulator of G protein signaling 7 0.0861 0.0966 0.0966
Echinococcus multilocularis A kinase anchor protein 10, mitochondrial 0.0861 0.0966 0.0966
Schistosoma mansoni regulator of G protein signaling 0.0861 0.0966 0.3682
Brugia malayi intracellular kinase 0.0053 0.0046 0.0177
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0861 0.0966 0.3682
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0053 0.0046 0.0177
Echinococcus multilocularis regulator of G protein signaling 7 0.0861 0.0966 0.0966
Onchocerca volvulus 0.0053 0.0046 1
Schistosoma mansoni serine/threonine protein kinase 0.0862 0.0967 0.3684
Echinococcus multilocularis regulator of G protein signaling 7 0.0861 0.0966 0.0966
Schistosoma mansoni regulator of G protein signaling 0.0861 0.0966 0.3682
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0053 0.0046 0.5
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0053 0.0046 0.5
Echinococcus multilocularis axis inhibition protein axin 0.0861 0.0966 0.0966
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0862 0.0967 0.3684
Entamoeba histolytica hypothetical protein 0.0861 0.0966 1
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0862 0.0967 0.3684
Echinococcus multilocularis protein kinase shaggy 0.0053 0.0046 0.0046
Echinococcus granulosus axis inhibition protein axin 0.0861 0.0966 0.0966
Echinococcus granulosus Regulator of G protein signaling 20 0.0861 0.0966 0.0966
Schistosoma mansoni regulator of G protein signaling 3 rgs3 0.0861 0.0966 0.3682
Trichomonas vaginalis regulator of G protein signaling 5, rgs5, putative 0.0861 0.0966 1
Loa Loa (eye worm) hypothetical protein 0.2318 0.2624 1
Echinococcus granulosus A kinase anchor protein 10 mitochondrial 0.0861 0.0966 0.0966
Echinococcus multilocularis regulator of G protein signaling 0.2318 0.2624 0.2624
Loa Loa (eye worm) hypothetical protein 0.0861 0.0966 0.3682
Loa Loa (eye worm) hypothetical protein 0.0861 0.0966 0.3682
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0053 0.0046 0.0046
Brugia malayi PXA domain containing protein 0.0861 0.0966 0.3682
Plasmodium vivax glycogen synthase kinase 3, putative 0.0053 0.0046 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0861 0.0966 1
Entamoeba histolytica hypothetical protein 0.0861 0.0966 1
Trichomonas vaginalis conserved hypothetical protein 0.0861 0.0966 1
Trichomonas vaginalis conserved hypothetical protein 0.0861 0.0966 1
Echinococcus granulosus protein kinase shaggy 0.0053 0.0046 0.0046
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0053 0.0046 0.5
Echinococcus granulosus beta-adrenergic receptor kinase 0.0862 0.0967 0.0967
Brugia malayi Regulator of G protein signaling domain containing protein 0.0861 0.0966 0.3682
Trichomonas vaginalis conserved hypothetical protein 0.0861 0.0966 1
Schistosoma mansoni axis inhibition protein axin 0.0861 0.0966 0.3682
Echinococcus multilocularis Regulator of G protein signaling 20 0.0861 0.0966 0.0966

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.8184 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 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 (binding) 79.4328 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) 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.

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