Detailed information for compound 274073

Basic information

Technical information
  • TDR Targets ID: 274073
  • Name: 6-(4-dimethylaminophenyl)-2-(octylamino)-4-ox o-1H-pyrimidine-5-carbonitrile
  • MW: 367.488 | Formula: C21H29N5O
  • H donors: 2 H acceptors: 4 LogP: 5.97 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCNc1nc(O)c(c(n1)c1ccc(cc1)N(C)C)C#N
  • InChi: 1S/C21H29N5O/c1-4-5-6-7-8-9-14-23-21-24-19(18(15-22)20(27)25-21)16-10-12-17(13-11-16)26(2)3/h10-13H,4-9,14H2,1-3H3,(H2,23,24,25,27)
  • InChiKey: XHXASQPVQSNARA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-(4-dimethylaminophenyl)-4-keto-2-(octylamino)-1H-pyrimidine-5-carbonitrile
  • 4-(4-dimethylaminophenyl)-2-(octylamino)-6-oxo-3H-pyrimidine-5-carbonitrile
  • 4-(4-dimethylaminophenyl)-6-keto-2-(octylamino)-3H-pyrimidine-5-carbonitrile
  • 5-Pyrimidinecarbonitrile, 4-[4-(dimethylamino)phenyl]-6-hydroxy-2-(octylamino)-
  • AIDS-170596
  • AIDS170596

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
Chlamydia trachomatis dihydrofolate reductase 0.161 1 0.5
Brugia malayi hypothetical protein 0.0016 0.0003 0.0003
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0616 0.3762 1
Echinococcus granulosus dihydrofolate reductase 0.161 1 1
Schistosoma mansoni hypothetical protein 0.0034 0.0116 0.0116
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0616 0.3762 1
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.006 0.0158
Brugia malayi Dihydrofolate reductase 0.161 1 1
Brugia malayi hypothetical protein 0.0025 0.006 0.006
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.006 0.0158
Trypanosoma cruzi hypothetical protein, conserved 0.0058 0.0264 0.0702
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0188 0.1081 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0188 0.1081 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.006 0.0158
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0128 0.0128
Echinococcus multilocularis dihydrofolate reductase 0.161 1 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0188 0.1081 1
Onchocerca volvulus 0.0188 0.1081 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0616 0.3762 1
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0128 0.0128
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.013 0.0717 0.0717
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0188 0.1081 0.1081
Leishmania major hypothetical protein, conserved 0.0058 0.0264 0.0702
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.161 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0116 0.0116
Brugia malayi MH2 domain containing protein 0.012 0.0654 0.0654
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0616 0.3762 1
Leishmania major hypothetical protein, conserved 0.0025 0.006 0.0158
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.006 0.0158
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0116 0.0116
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.0654 0.0654
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0616 0.3762 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0128 0.0128
Trypanosoma cruzi hypothetical protein, conserved 0.0058 0.0264 0.0702
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0188 0.1081 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.161 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0215 0.0215
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0215 0.0215
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.0654 0.0654
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0188 0.1081 0.1081
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0188 0.1081 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0188 0.1081 1
Schistosoma mansoni dihydrofolate reductase 0.161 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0215 0.0215
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.006 0.0158
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.006 0.0158
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0188 0.1081 1
Loa Loa (eye worm) dihydrofolate reductase 0.161 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.161 1 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.006 0.0158
Loa Loa (eye worm) hypothetical protein 0.005 0.0215 0.0215
Brugia malayi hypothetical protein 0.0036 0.0128 0.0128
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0188 0.1081 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.006 0.006
Schistosoma mansoni hypothetical protein 0.0036 0.0128 0.0128
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0616 0.3762 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0188 0.1081 1
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0058 0.0264 0.0702

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 In vitro inhibitory activity against Mycobacterium tuberculosis H37Ra cell viability (MABA) at a concentration of 50 and 25 mg/uL; NA means Inactive ChEMBL. 11844696

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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