Detailed information for compound 1529969

Basic information

Technical information
  • TDR Targets ID: 1529969
  • Name: 4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl )-2-phenylpyrimidine-5-carbonitrile
  • MW: 385.462 | Formula: C23H23N5O
  • H donors: 0 H acceptors: 3 LogP: 3.48 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(nc(nc1N1CCN(CC1)C)c1ccccc1)c1ccc(cc1)OC
  • InChi: 1S/C23H23N5O/c1-27-12-14-28(15-13-27)23-20(16-24)21(17-8-10-19(29-2)11-9-17)25-22(26-23)18-6-4-3-5-7-18/h3-11H,12-15H2,1-2H3
  • InChiKey: XIHJJCFLZNOLML-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-phenyl-pyrimidine-5-carbonitrile
  • 4-(4-methoxyphenyl)-6-(4-methyl-1-piperazinyl)-2-phenyl-5-pyrimidinecarbonitrile
  • Oprea1_502956
  • 4-(4-methoxyphenyl)-6-(4-methylpiperazino)-2-phenyl-5-pyrimidinecarbonitrile
  • MLS000543223
  • SMR000169192
  • CDS1_001243
  • DivK1c_002283
  • Bionet1_000267
  • 2E-036S

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia PHD finger protein 15 0.0035 0 0.5
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0124 1 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2254 0.2254
Schistosoma mansoni jumonji domain containing protein 0.0092 0.6346 0.6346
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2254 0.2254
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0833 0.0833
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0833 0.0833
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.9013 0.9013
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0124 1 1
Brugia malayi jmjC domain containing protein 0.0115 0.9013 0.9013
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.9013 0.9013
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2254 0.2254
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2254 0.2254
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0124 1 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.283 0.283
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.1551 0.1551
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0124 1 1
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0833 0.0833
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2254 0.2254
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0124 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.2254 0.2254
Onchocerca volvulus Alhambra homolog 0.0035 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2254 0.2254
Brugia malayi jmjC domain containing protein 0.0043 0.0833 0.0833
Echinococcus granulosus jumonji domain containing protein 0.0049 0.1551 0.1551
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0124 1 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.4218 0.4218
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0124 1 0.5
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0124 1 0.5
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0833 0.0833
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0124 1 0.5
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0124 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2254 0.2254
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0124 1 1
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0124 1 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0833 0.0833
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0124 1 1
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0124 1 1
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0124 1 0.5
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0124 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.2254 0.2254

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 13.1154 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) 17.7828 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 20.5962 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 of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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