Detailed information for compound 1296638

Basic information

Technical information
  • TDR Targets ID: 1296638
  • Name: 5-[(2,4-dichlorophenyl)methyl]pyrimidine-2,4, 6-triamine
  • MW: 284.145 | Formula: C11H11Cl2N5
  • H donors: 3 H acceptors: 2 LogP: 2.34 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)Cl)Cc1c(N)nc(nc1N)N
  • InChi: 1S/C11H11Cl2N5/c12-6-2-1-5(8(13)4-6)3-7-9(14)17-11(16)18-10(7)15/h1-2,4H,3H2,(H6,14,15,16,17,18)
  • InChiKey: GFBHLXXDAXOPCJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2,6-diamino-5-(2,4-dichlorobenzyl)pyrimidin-4-yl]amine
  • SMR000333930
  • 6K-012
  • Oprea1_621689
  • 2,6-diamino-5-(2,4-dichlorobenzyl)-4-pyrimidinylamine
  • MLS000691890

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens acid phosphatase 1, soluble Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA Get druggable targets OG5_127571 All targets in OG5_127571
Onchocerca volvulus Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Candida albicans C terminus of potential Low molecular weight phosphoTyrosine Phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Entamoeba histolytica protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Entamoeba histolytica protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein Get druggable targets OG5_127571 All targets in OG5_127571
Loa Loa (eye worm) phosphotyrosine protein phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Candida albicans 3' exon of potential Low molecular weight phosphoTyrosine Phosphatase gene Get druggable targets OG5_127571 All targets in OG5_127571
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable acyl-[acyl-carrier protein] desaturase DesA1 (acyl-[ACP] desaturase) (stearoyl-ACP desaturase) (protein Des) acid phosphatase 1, soluble 112 aa 107 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0226 0.339 1
Schistosoma mansoni hypothetical protein 0.0043 0.0268 0.1483
Brugia malayi RNA binding protein 0.0127 0.1704 0.3837
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.339 0.9814
Schistosoma mansoni tar DNA-binding protein 0.0127 0.1704 1
Echinococcus granulosus tumor protein p63 0.0353 0.5563 1
Onchocerca volvulus 0.0052 0.0409 0.1141
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.4411 0.7929
Loa Loa (eye worm) transcription factor SMAD2 0.0115 0.1498 0.3369
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.339 0.9814
Brugia malayi hypothetical protein 0.0286 0.4411 1
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.4411 0.7922
Echinococcus multilocularis tumor protein p63 0.0353 0.5563 1
Loa Loa (eye worm) TAR-binding protein 0.0127 0.1704 0.3837
Loa Loa (eye worm) hypothetical protein 0.0052 0.0409 0.0889
Brugia malayi hypothetical protein 0.0043 0.0268 0.0569
Schistosoma mansoni cellular tumor antigen P53 0.0052 0.0409 0.2316
Loa Loa (eye worm) MH2 domain-containing protein 0.0115 0.1498 0.3369
Loa Loa (eye worm) RNA binding protein 0.0127 0.1704 0.3837
Onchocerca volvulus 0.0229 0.344 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0127 0.1704 0.3837
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0521 0.1145
Schistosoma mansoni tar DNA-binding protein 0.0127 0.1704 1
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.007 0.0716 1
Brugia malayi RNA recognition motif domain containing protein 0.0127 0.1704 0.3837
Brugia malayi TAR-binding protein 0.0127 0.1704 0.3837
Loa Loa (eye worm) hypothetical protein 0.0286 0.4411 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0268 0.0451
Brugia malayi Pre-SET motif family protein 0.0201 0.2965 0.6709
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.339 0.9814
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0226 0.339 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0046 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0046 1
Onchocerca volvulus 0.0226 0.339 0.9852
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.339 0.9814
Brugia malayi hypothetical protein 0.003 0.0046 0.0062
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0226 0.339 0.7675
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0226 0.339 0.7675
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0268 0.1483
Loa Loa (eye worm) hypothetical protein 0.003 0.0046 0.0062
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0046 0.5
Schistosoma mansoni tar DNA-binding protein 0.0127 0.1704 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0268 0.0482
Schistosoma mansoni hypothetical protein 0.0058 0.0521 0.2985
Echinococcus granulosus tar DNA binding protein 0.0127 0.1704 0.3063
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.339 0.9814
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0046 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0201 0.2965 0.6709
Onchocerca volvulus 0.0058 0.0521 0.147
Schistosoma mansoni survival motor neuron protein 0.0058 0.0521 0.2985
Schistosoma mansoni tar DNA-binding protein 0.0127 0.1704 1
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0226 0.339 0.5
Leishmania major hypothetical protein, conserved 0.007 0.0716 1
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.0716 1
Trichomonas vaginalis set domain proteins, putative 0.0229 0.344 1
Schistosoma mansoni tar DNA-binding protein 0.0127 0.1704 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0018 0.0033
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.339 0.9814
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.0716 1
Echinococcus multilocularis tar DNA binding protein 0.0127 0.1704 0.304
Brugia malayi MH2 domain containing protein 0.0115 0.1498 0.3369

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 7.44 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 11.9 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 80 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in a fluorescence-based, Lymphoid Phosphatase (PTPN22, LYP-1) selectivity Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.7519 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.1475 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 23.0999 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.