Detailed information for compound 1479575

Basic information

Technical information
  • TDR Targets ID: 1479575
  • Name: 4-methyl-N-(phenylmethyl)-6-(4-phenylpiperazi n-1-yl)pyrimidin-2-amine
  • MW: 359.467 | Formula: C22H25N5
  • H donors: 1 H acceptors: 2 LogP: 4.46 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nc(NCc2ccccc2)nc(c1)N1CCN(CC1)c1ccccc1
  • InChi: 1S/C22H25N5/c1-18-16-21(25-22(24-18)23-17-19-8-4-2-5-9-19)27-14-12-26(13-15-27)20-10-6-3-7-11-20/h2-11,16H,12-15,17H2,1H3,(H,23,24,25)
  • InChiKey: OXCNWIWIWGWZEM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-methyl-N-(phenylmethyl)-6-(4-phenyl-1-piperazinyl)-2-pyrimidinamine
  • benzyl-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amine
  • Oprea1_265537
  • ZINC01296403
  • ChemDiv1_009264
  • STOCK2S-57228
  • MLS000038954
  • SMR000034458

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens arachidonate 15-lipoxygenase, type B Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_129301 All targets in OG5_129301
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus multilocularis L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Cryptosporidium hominis proteinx0005 Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma japonicum ko:K00142 aminoadipate-semialdehyde dehydrogenase [EC1.2.1.31], putative Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum expressed protein Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus granulosus L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Cryptosporidium parvum phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Entamoeba histolytica hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 198 aa 28.3 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Onchocerca volvulus 4'-phosphopantetheinyl transferase ffp   224 aa 186 aa 26.3 %
Trichomonas vaginalis conserved hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 197 aa 22.3 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0028 0.0088 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0028 0.0088 0.5
Entamoeba histolytica hypothetical protein 0.0028 0.0088 0.5
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.01 0.6352 0.6352
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0028 0.0088 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2863 0.4283
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0028 0.0088 0.5
Schistosoma mansoni bromodomain containing protein 0.0076 0.427 0.427
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.1403 0.1403
Loa Loa (eye worm) hypothetical protein 0.0049 0.1907 0.1357
Schistosoma mansoni hypothetical protein 0.0041 0.1209 0.1209
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0028 0.0088 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0142 1 1
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0028 0.0088 0.5
Loa Loa (eye worm) hypothetical protein 0.01 0.6352 1
Onchocerca volvulus 0.01 0.6352 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.2107 0.1747
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0028 0.0088 0.5
Brugia malayi Bromodomain containing protein 0.0046 0.1652 0.2299
Loa Loa (eye worm) hypothetical protein 0.006 0.2863 0.3215
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0028 0.0088 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.3895 0.3895
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.3895 0.3895
Schistosoma mansoni lipoxygenase 0.0142 1 1
Mycobacterium leprae conserved hypothetical protein 0.0028 0.0088 0.5
Echinococcus granulosus L aminoadipate semialdehyde 0.01 0.6352 0.6352
Brugia malayi Bromodomain containing protein 0.0091 0.5499 0.8602
Schistosoma mansoni lipoxygenase 0.01 0.628 0.628
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1209 0.1574
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.1403 0.1403
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0028 0.0088 0.5
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0028 0.0088 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.505 0.7469
Loa Loa (eye worm) hypothetical protein 0.0046 0.1659 0.0875
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.01 0.6352 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2863 0.4283
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0028 0.0088 0.5
Leishmania major phosphopantetheinyl transferase-like protein 0.0028 0.0088 0.5
Echinococcus multilocularis L aminoadipate semialdehyde 0.01 0.6352 0.6352
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2863 0.3215

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 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) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 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

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.

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