Detailed information for compound 604853

Basic information

Technical information
  • TDR Targets ID: 604853
  • Name: N'-(2,4-dimethylphenyl)-6-methyl-N-(phenylmet hyl)pyrimidine-2,4-diamine
  • MW: 318.415 | Formula: C20H22N4
  • H donors: 2 H acceptors: 2 LogP: 5.02 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(c(c1)C)Nc1cc(C)nc(n1)NCc1ccccc1
  • InChi: 1S/C20H22N4/c1-14-9-10-18(15(2)11-14)23-19-12-16(3)22-20(24-19)21-13-17-7-5-4-6-8-17/h4-12H,13H2,1-3H3,(H2,21,22,23,24)
  • InChiKey: VIRZRROCTSPOES-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(benzylamino)-6-methyl-pyrimidin-4-yl]-(2,4-dimethylphenyl)amine
  • STOCK2S-58427
  • Oprea1_235348
  • ZINC00073454

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
Brugia malayi TAR-binding protein 0.0064 1 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.158 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.158 0.1313
Leishmania major hypothetical protein, conserved 0.0025 0.1898 1
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.1898 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0306 0.139
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.158 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.158 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.158 0.1313
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.1898 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.158 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 1 0.5
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.158 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.158 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.1898 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.158 1
Brugia malayi hypothetical protein 0.0025 0.1898 0.1898
Mycobacterium ulcerans hypothetical protein 0.0024 0.158 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.158 1
Schistosoma mansoni tar DNA-binding protein 0.0064 1 0.5
Echinococcus granulosus tar DNA binding protein 0.0064 1 0.5
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.158 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.1898 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.158 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.158 0.158
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.158 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.158 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 1 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.1898 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 1 0.5
Loa Loa (eye worm) TAR-binding protein 0.0064 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0064 1 1
Schistosoma mansoni tar DNA-binding protein 0.0064 1 0.5
Onchocerca volvulus 0.0024 0.158 0.5
Brugia malayi AMP-binding enzyme family protein 0.0024 0.158 0.158
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.1898 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.1898 0.5
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0306 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.1898 0.1642
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.158 1
Loa Loa (eye worm) RNA binding protein 0.0064 1 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.158 0.1313
Echinococcus multilocularis tar DNA binding protein 0.0064 1 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.158 0.5
Brugia malayi AMP-binding enzyme family protein 0.0024 0.158 0.158

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 6.51 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box. No reference
CC50 = 6.51 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 0.3062 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) = 0.3062 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 0.619 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) = 0.619 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IC50 (functional) = 1.3 uM NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells by immuno-fluorescence, and median schizont size at 10uM compound concentration ChEMBL. 22096101
IFI promiscuity index = 0.10448 IFI promiscuity index Novartis-GNF Malaria Box. No reference
Schizont size (functional) = 89.14 um NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells by immuno-fluorescence, and median schizont size at 10uM compound concentration ChEMBL. 22096101

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783
Plasmodium yoelii ChEMBL23 22096101

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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