Detailed information for compound 16695

Basic information

Technical information
  • TDR Targets ID: 16695
  • Name: N-tert-butyl-6-(3-methoxyphenyl)-2-(trifluoro methyl)quinazolin-4-amine
  • MW: 375.388 | Formula: C20H20F3N3O
  • H donors: 1 H acceptors: 2 LogP: 5.36 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)c1ccc2c(c1)c(nc(n2)C(F)(F)F)NC(C)(C)C
  • InChi: 1S/C20H20F3N3O/c1-19(2,3)26-17-15-11-13(12-6-5-7-14(10-12)27-4)8-9-16(15)24-18(25-17)20(21,22)23/h5-11H,1-4H3,(H,24,25,26)
  • InChiKey: QIPDPBPWQMDGHH-UHFFFAOYSA-N  

Network

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Synonyms

  • N-tert-butyl-6-(3-methoxyphenyl)-2-(trifluoromethyl)-4-quinazolinamine
  • tert-butyl-[6-(3-methoxyphenyl)-2-(trifluoromethyl)quinazolin-4-yl]amine
  • 6-substituted quinazoline 46

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cyclin D1 Starlite/ChEMBL References
Homo sapiens cyclin E2 Starlite/ChEMBL 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
Brugia malayi Adenosylhomocysteinase 0.0125 0.3699 0.6765
Onchocerca volvulus 0.0043 0.0149 0.5
Schistosoma mansoni adenosylhomocysteinase 0.0078 0.1644 0.1544
Echinococcus multilocularis adenosylhomocysteinase 0.0125 0.3699 0.3604
Trichomonas vaginalis cyclin A, putative 0.0043 0.0149 0.0403
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0125 0.3699 1
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0272 1 1
Schistosoma mansoni adenosylhomocysteinase 0.0125 0.3699 0.3666
Trichomonas vaginalis cyclins, putative 0.0043 0.0149 0.0403
Brugia malayi Tyrosine-protein kinase abl-1 0.0165 0.5397 1
Trichomonas vaginalis cyclin D, putative 0.0043 0.0149 0.0403
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.0125 0.3699 0.5
Echinococcus granulosus adenosylhomocysteinase 0.0125 0.3699 0.3604
Giardia lamblia G2/mitotic-specific cyclin B 0.0043 0.0149 0.5
Brugia malayi Tyrosine-protein kinase abl-1 0.0107 0.2911 0.5262
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0149 0.0403
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0125 0.3699 1
Mycobacterium ulcerans S-adenosyl-L-homocysteine hydrolase 0.0125 0.3699 0.5
Schistosoma mansoni adenosylhomocysteinase 0.0078 0.1644 0.1544
Schistosoma mansoni adenosylhomocysteinase 0.0078 0.1644 0.1544
Trichomonas vaginalis cyclin B, putative 0.0043 0.0149 0.0403
Entamoeba histolytica adenosylhomocysteinase, putative 0.0125 0.3699 1
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.0125 0.3699 0.5
Loa Loa (eye worm) TK/ABL protein kinase 0.0272 1 1
Giardia lamblia Cyclin A 0.0043 0.0149 0.5
Plasmodium falciparum adenosylhomocysteinase 0.0125 0.3699 1
Schistosoma mansoni tyrosine kinase 0.0268 0.9832 1
Trichomonas vaginalis cyclin D, putative 0.0043 0.0149 0.0403
Mycobacterium leprae putative S-adenosyl-L-homocysteine hydrolase SahH 0.0125 0.3699 0.5
Trichomonas vaginalis cyclin B, putative 0.0043 0.0149 0.0403
Mycobacterium tuberculosis Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) 0.0125 0.3699 0.5
Trichomonas vaginalis cyclin B3, putative 0.0043 0.0149 0.0403
Trichomonas vaginalis cyclins, putative 0.0043 0.0149 0.0403
Trichomonas vaginalis cyclins, putative 0.0043 0.0149 0.0403
Leishmania major S-adenosylhomocysteine hydrolase 0.0125 0.3699 1
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0125 0.3699 1
Trichomonas vaginalis cyclins, putative 0.0043 0.0149 0.0403
Schistosoma mansoni adenosylhomocysteinase 0.0078 0.1644 0.1544
Giardia lamblia Hypothetical protein 0.0043 0.0149 0.5
Trichomonas vaginalis cyclin B, putative 0.0043 0.0149 0.0403
Trichomonas vaginalis cyclin B, putative 0.0043 0.0149 0.0403
Trichomonas vaginalis cyclins, putative 0.0043 0.0149 0.0403
Loa Loa (eye worm) adenosylhomocysteinase 0.0125 0.3699 0.3604
Trichomonas vaginalis cyclin B, putative 0.0043 0.0149 0.0403
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0125 0.3699 1
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.0125 0.3699 1
Toxoplasma gondii adenosylhomocysteinase, putative 0.0125 0.3699 0.5
Echinococcus multilocularis tyrosine protein kinase Abl 0.0107 0.2911 0.2803
Loa Loa (eye worm) hypothetical protein 0.0103 0.2743 0.2633

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.3 uM In vitro inhibitory activity against human cyclin dependent kinase (CDK2/E) ChEMBL. 11354366
IC50 (binding) = 3.3 uM In vitro inhibitory activity against human cyclin dependent kinase (CDK2/E) ChEMBL. 11354366
IC50 (binding) > 6.7 uM In vitro inhibitory activity against human cyclin dependent kinase (CDK4/D1) ChEMBL. 11354366
IC50 (binding) > 6.7 uM In vitro inhibitory activity against human cyclin dependent kinase (CDK4/D1) ChEMBL. 11354366

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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