Detailed information for compound 1233368

Basic information

Technical information
  • TDR Targets ID: 1233368
  • Name: N4-cyclohexyl-N2-methyl-5-nitropyrimidine-2,4 ,6-triamine
  • MW: 266.3 | Formula: C11H18N6O2
  • H donors: 3 H acceptors: 4 LogP: 3.23 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNc1nc(NC2CCCCC2)c(c(n1)N)[N+](=O)[O-]
  • InChi: 1S/C11H18N6O2/c1-13-11-15-9(12)8(17(18)19)10(16-11)14-7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H4,12,13,14,15,16)
  • InChiKey: PXLUTEXFMZKVDR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N4-cyclohexyl-N2-methyl-5-nitro-pyrimidine-2,4,6-triamine
  • (6-amino-2-methylamino-5-nitro-pyrimidin-4-yl)-cyclohexyl-amine
  • STOCK3S-95856
  • ZINC04305997

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major hypothetical protein, conserved 0.0043 0.1411 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2622 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.1411 0.498
Brugia malayi CXXC zinc finger family protein 0.0035 0.1089 0.3655
Echinococcus granulosus GPCR family 2 0.0019 0.0516 0.1537
Echinococcus granulosus cpg binding protein 0.0037 0.1161 0.4131
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.1089 0.3642
Loa Loa (eye worm) hypothetical protein 0.0043 0.1411 0.498
Brugia malayi beta-lactamase family protein 0.0043 0.1411 0.499
Schistosoma mansoni hypothetical protein 0.0019 0.0516 0.1968
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0516 0.1283
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0516 0.1537
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1411 0.5384
Plasmodium vivax hypothetical protein, conserved 0.0043 0.1411 0.5
Echinococcus granulosus tar DNA binding protein 0.0076 0.2622 1
Brugia malayi TAR-binding protein 0.0076 0.2622 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.1411 0.498
Mycobacterium ulcerans beta-lactamase 0.0043 0.1411 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.1411 0.5136
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.1411 0.499
Loa Loa (eye worm) hypothetical protein 0.0019 0.0516 0.1265
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2024 0.7527
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1411 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.1326 0.4626
Loa Loa (eye worm) hypothetical protein 0.0043 0.1411 0.498
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2622 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1411 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0516 0.1265
Loa Loa (eye worm) beta-lactamase 0.0043 0.1411 0.498
Mycobacterium ulcerans lipase LipD 0.0043 0.1411 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.1161 0.443
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.2226 1
Schistosoma mansoni cpg binding protein 0.0035 0.1089 0.4154
Mycobacterium leprae conserved hypothetical protein 0.0043 0.1411 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0516 0.1283
Loa Loa (eye worm) hypothetical protein 0.0043 0.1411 0.498
Loa Loa (eye worm) hypothetical protein 0.006 0.2024 0.7522
Schistosoma mansoni hypothetical protein 0.0019 0.0516 0.1968
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2622 1
Onchocerca volvulus 0.0043 0.1411 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2622 1
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.1411 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1411 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1411 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.1411 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0516 0.1537
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1411 0.5384
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2622 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1411 0.5
Brugia malayi beta-lactamase 0.0043 0.1411 0.499
Schistosoma mansoni hypothetical protein 0.0041 0.1326 0.5058
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2622 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.2514 0.959
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2622 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2024 0.7522
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0133 0.0509
Onchocerca volvulus 0.0043 0.1411 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1411 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0516 0.1537
Loa Loa (eye worm) RNA binding protein 0.0076 0.2622 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2622 1
Schistosoma mansoni hypothetical protein 0.0019 0.0516 0.1968
Schistosoma mansoni hypothetical protein 0.0019 0.0516 0.1968
Schistosoma mansoni cpg binding protein 0.0037 0.1161 0.443
Loa Loa (eye worm) hypothetical protein 0.0043 0.1411 0.498
Brugia malayi beta-lactamase family protein 0.0043 0.1411 0.499
Echinococcus multilocularis GPCR, family 2 0.0019 0.0516 0.1537
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0516 0.1537
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1411 1
Trichomonas vaginalis esterase, putative 0.0043 0.1411 1
Brugia malayi RNA binding protein 0.0076 0.2622 1
Mycobacterium ulcerans hypothetical protein 0.0043 0.1411 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.1411 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2024 0.7527
Loa Loa (eye worm) hypothetical protein 0.0043 0.1411 0.498
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2622 1
Onchocerca volvulus 0.0043 0.1411 1
Mycobacterium leprae Probable lipase LipE 0.0043 0.1411 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.1411 0.5136
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1326 0.4637
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0211 0.0311
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0211 0.0311
Echinococcus multilocularis cpg binding protein 0.0037 0.1161 0.4131

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 0.8913 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.4125 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 1.4125 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.9953 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.6234 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 8.2753 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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.

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