Detailed information for compound 503427

Basic information

Technical information
  • TDR Targets ID: 503427
  • Name: [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]pip eridin-1-yl]-(2,4-difluorophenyl)methanone
  • MW: 413.421 | Formula: C21H21F2N5O2
  • H donors: 2 H acceptors: 3 LogP: 2.92 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(c(c1)F)C(=O)N1CCC(CC1)COc1cccc2c1c(N)nc(n2)N
  • InChi: 1S/C21H21F2N5O2/c22-13-4-5-14(15(23)10-13)20(29)28-8-6-12(7-9-28)11-30-17-3-1-2-16-18(17)19(24)27-21(25)26-16/h1-5,10,12H,6-9,11H2,(H4,24,25,26,27)
  • InChiKey: FNRJJIJXIQZLNQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]-1-piperidyl]-(2,4-difluorophenyl)methanone
  • [4-[(2,4-diamino-5-quinazolinyl)oxymethyl]-1-piperidinyl]-(2,4-difluorophenyl)methanone
  • [4-[[2,4-bis(azanyl)quinazolin-5-yl]oxymethyl]piperidin-1-yl]-(2,4-difluorophenyl)methanone
  • [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidino]-(2,4-difluorophenyl)methanone

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
Trypanosoma brucei C-8 sterol isomerase, putative 0.0356 0.3246 0.5
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0356 0.3246 1
Trichomonas vaginalis glucosylceramidase, putative 0.0173 0.1379 0.1027
Toxoplasma gondii PAN domain-containing protein 0.0579 0.5514 1
Trichomonas vaginalis glucosylceramidase, putative 0.0173 0.1379 0.1027
Trichomonas vaginalis glucosylceramidase, putative 0.025 0.2164 1
Trichomonas vaginalis glucosylceramidase, putative 0.025 0.2164 1
Loa Loa (eye worm) hypothetical protein 0.0182 0.1474 0.454
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.025 0.2164 0.6665
Trichomonas vaginalis glucosylceramidase, putative 0.025 0.2164 1
Trichomonas vaginalis glucosylceramidase, putative 0.025 0.2164 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0356 0.3246 0.5
Leishmania major C-8 sterol isomerase-like protein 0.0356 0.3246 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.102 1 1
Schistosoma mansoni serine-type protease inhibitor 0.0458 0.4282 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.025 0.2164 1
Schistosoma mansoni serine-type protease inhibitor 0.0458 0.4282 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.025 0.2164 1
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.025 0.2164 0.6665
Onchocerca volvulus Glucosylceramidase homolog 0.0164 0.1289 1
Toxoplasma gondii PAN domain-containing protein 0.0579 0.5514 1
Loa Loa (eye worm) hypothetical protein 0.0356 0.3246 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 2.4 Activation of SMN2 promoter in mouse NSC34 cells assessed as induction of beta-lactamase activity relative to nonactivated cells ChEMBL. 18205293
EC50 (functional) = 89 nM Activation of SMN2 promoter in mouse NSC34 cells assessed as induction of beta-lactamase activity ChEMBL. 18205293

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

1 literature reference was collected for this gene.

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