Detailed information for compound 75869

Basic information

Technical information
  • TDR Targets ID: 75869
  • Name: 9-[(4-chloro-3-nitrophenyl)methyl]-N,N-dimeth yl-2-(trifluoromethyl)purin-6-amine
  • MW: 400.743 | Formula: C15H12ClF3N6O2
  • H donors: 0 H acceptors: 5 LogP: 3.48 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(c1nc(nc2c1ncn2Cc1ccc(c(c1)[N+](=O)[O-])Cl)C(F)(F)F)C
  • InChi: 1S/C15H12ClF3N6O2/c1-23(2)12-11-13(22-14(21-12)15(17,18)19)24(7-20-11)6-8-3-4-9(16)10(5-8)25(26)27/h3-5,7H,6H2,1-2H3
  • InChiKey: CPNHMAXYZFPNEM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 9-[(4-chloro-3-nitro-phenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
  • 9-[(4-chloro-3-nitrophenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)-6-purinamine
  • [9-(4-chloro-3-nitro-benzyl)-2-(trifluoromethyl)purin-6-yl]-dimethyl-amine
  • AIDS-209483
  • AIDS209483
  • [9-(4-Chloro-3-nitro-benzyl)-2-trifluoromethyl-9H-purin-6-yl]-dimethyl-amine

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
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0069 0.5472 0.5472
Echinococcus granulosus c4b binding protein beta chain 0.0041 0.24 0.24
Echinococcus multilocularis c4b binding protein beta chain 0.0041 0.24 0.24
Brugia malayi Immunoglobulin I-set domain containing protein 0.0069 0.5472 0.5472
Schistosoma mansoni tar DNA-binding protein 0.0063 0.4785 1
Brugia malayi hypothetical protein 0.0041 0.24 0.24
Brugia malayi pregnancy-associated plasma protein-A 0.0041 0.24 0.24
Brugia malayi hypothetical protein 0.0041 0.24 0.24
Echinococcus multilocularis irregular chiasm roughest protein immunoglobulin set domain containing protein 0.0054 0.3822 0.3822
Echinococcus granulosus Immunoglobulin 0.0054 0.3822 0.3822
Loa Loa (eye worm) pregnancy-associated plasma protein-E 0.0041 0.24 0.24
Echinococcus granulosus C type lectin domian containing protein 0.0041 0.24 0.24
Schistosoma mansoni myelin transcription factor 1 myt1 0.0053 0.3715 0.7764
Brugia malayi hypothetical protein 0.0041 0.24 0.24
Plasmodium vivax apical sushi protein, putative 0.0041 0.24 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.2873 0.2873
Schistosoma mansoni c4b-binding protein beta chain 0.0041 0.24 0.5016
Onchocerca volvulus 0.0041 0.24 1
Schistosoma mansoni hypothetical protein 0.0054 0.3822 0.7987
Echinococcus granulosus histone acetyltransferase MYST2 0.0053 0.3715 0.3715
Brugia malayi Sushi domain 0.0041 0.24 0.24
Schistosoma mansoni tar DNA-binding protein 0.0063 0.4785 1
Brugia malayi hypothetical protein 0.0041 0.24 0.24
Toxoplasma gondii rhoptry neck protein RON1 0.0041 0.24 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.2873 0.2873
Brugia malayi TAR-binding protein 0.0063 0.4785 0.4785
Schistosoma mansoni tar DNA-binding protein 0.0063 0.4785 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.24 0.24
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0036 0.1888 0.1888
Loa Loa (eye worm) hypothetical protein 0.0054 0.3856 0.3856
Plasmodium falciparum apical sushi protein 0.0041 0.24 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.24 0.24
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.2873 0.2873
Brugia malayi hypothetical protein 0.0041 0.24 0.24
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.2873 0.6005
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0069 0.5472 0.5472
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.2873 0.2873
Loa Loa (eye worm) hypothetical protein 0.0041 0.24 0.24
Onchocerca volvulus 0.0041 0.24 1
Echinococcus granulosus irregular chiasm roughest protein 0.0054 0.3822 0.3822
Schistosoma mansoni tar DNA-binding protein 0.0063 0.4785 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.24 0.24
Onchocerca volvulus 0.0041 0.24 1
Loa Loa (eye worm) MBCTL1 0.0053 0.3715 0.3715
Onchocerca volvulus 0.0041 0.24 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.24 0.24
Onchocerca volvulus 0.0041 0.24 1
Echinococcus multilocularis nephrin 0.0054 0.3822 0.3822
Echinococcus multilocularis tar DNA binding protein 0.0063 0.4785 0.4785
Loa Loa (eye worm) hypothetical protein 0.011 1 1
Brugia malayi hypothetical protein 0.0069 0.5472 0.5472
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.011 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0036 0.1888 0.1888
Onchocerca volvulus 0.0041 0.24 1
Onchocerca volvulus 0.0041 0.24 1
Schistosoma mansoni voltage-gated potassium channel 0.004 0.2254 0.4711
Schistosoma mansoni tar DNA-binding protein 0.0063 0.4785 1
Loa Loa (eye worm) RNA binding protein 0.0063 0.4785 0.4785
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.1626 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0036 0.1888 0.1888
Schistosoma mansoni hypothetical protein 0.0053 0.3715 0.7764
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.2873 0.2873
Loa Loa (eye worm) hypothetical protein 0.0032 0.1362 0.1362
Loa Loa (eye worm) TAR-binding protein 0.0063 0.4785 0.4785
Onchocerca volvulus 0.0041 0.24 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.2904 0.2904
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.2873 0.6005
Toxoplasma gondii rhoptry neck protein RON9 0.0041 0.24 0.5
Onchocerca volvulus 0.0041 0.24 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.24 0.24
Brugia malayi RNA binding protein 0.0063 0.4785 0.4785
Onchocerca volvulus 0.0041 0.24 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.4785 0.4785
Echinococcus multilocularis histone acetyltransferase MYST2 0.0053 0.3715 0.3715
Echinococcus granulosus nephrin 0.0054 0.3822 0.3822
Schistosoma mansoni hypothetical protein 0.0054 0.3822 0.7987
Echinococcus granulosus tar DNA binding protein 0.0063 0.4785 0.4785
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.2873 0.2873
Loa Loa (eye worm) hypothetical protein 0.0041 0.24 0.24
Echinococcus multilocularis conserved hypothetical protein 0.0054 0.3822 0.3822
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0036 0.1888 0.1888
Brugia malayi Immunoglobulin I-set domain containing protein 0.0069 0.5472 0.5472
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.2873 0.6005
Schistosoma mansoni voltage-gated potassium channel 0.004 0.2254 0.4711
Echinococcus multilocularis Immunoglobulin 0.0054 0.3822 0.3822
Echinococcus multilocularis C type lectin domian containing protein 0.0041 0.24 0.24
Brugia malayi hypothetical protein 0.0041 0.24 0.24
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.011 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.1626 0.5
Brugia malayi GCC2 and GCC3 family protein 0.0054 0.3856 0.3856
Brugia malayi hypothetical protein 0.0041 0.24 0.24
Echinococcus granulosus nephrin 0.0054 0.3822 0.3822
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.4785 0.4785

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.1 uM Antiviral activity against rhinoviral-1B serotype in a plaque inhibition assay using monolayers of M-HeLa cells ChEMBL. 2547069

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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