Detailed information for compound 1561736

Basic information

Technical information
  • TDR Targets ID: 1561736
  • Name: 7-(4-methoxyphenyl)-4-(3-methylpiperidin-1-yl )-5-phenylpyrrolo[3,2-e]pyrimidine
  • MW: 398.5 | Formula: C25H26N4O
  • H donors: 0 H acceptors: 2 LogP: 5.61 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)n1cc(c2c1ncnc2N1CCCC(C1)C)c1ccccc1
  • InChi: 1S/C25H26N4O/c1-18-7-6-14-28(15-18)24-23-22(19-8-4-3-5-9-19)16-29(25(23)27-17-26-24)20-10-12-21(30-2)13-11-20/h3-5,8-13,16-18H,6-7,14-15H2,1-2H3
  • InChiKey: AUUUMGOHCATHKD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-(4-methoxyphenyl)-4-(3-methyl-1-piperidyl)-5-phenyl-pyrrolo[3,2-e]pyrimidine
  • 7-(4-methoxyphenyl)-4-(3-methyl-1-piperidinyl)-5-phenylpyrrolo[3,2-e]pyrimidine
  • 7-(4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-5-phenyl-pyrrolo[3,2-e]pyrimidine
  • K405-0628
  • NCGC00139037-01
  • Oprea1_274032

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B 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) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
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
Echinococcus multilocularis 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
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing 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 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
Schistosoma japonicum expressed 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 hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi RNA 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
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus 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
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
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
Schistosoma mansoni bromodomain containing protein 0.0076 0.1514 0.1514
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1517 0.1517
Brugia malayi RNA binding protein 0.0076 0.1517 0.1386
Echinococcus granulosus dihydrofolate reductase 0.0365 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.014 0.3371 0.5
Brugia malayi Dihydrofolate reductase 0.0365 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.014 0.3371 0.5
Echinococcus multilocularis tar DNA binding protein 0.0076 0.1517 0.1459
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0543 0.0479
Loa Loa (eye worm) dihydrofolate reductase 0.0365 1 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.1387 0.1329
Brugia malayi Bromodomain containing protein 0.0091 0.1931 0.1806
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0365 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0714 0.0714
Echinococcus granulosus tar DNA binding protein 0.0076 0.1517 0.1459
Loa Loa (eye worm) hypothetical protein 0.0085 0.1779 0.1779
Loa Loa (eye worm) TAR-binding protein 0.0076 0.1517 0.1517
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.1517 0.1517
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.1387 0.1329
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0068 0.0068
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.1517 0.1386
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0365 1 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.014 0.3371 0.5
Chlamydia trachomatis dihydrofolate reductase 0.0365 1 0.5
Brugia malayi Bromodomain containing protein 0.0046 0.0627 0.0483
Schistosoma mansoni dihydrofolate reductase 0.0365 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0365 1 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0543 0.0479
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1517 0.1517
Loa Loa (eye worm) RNA binding protein 0.0076 0.1517 0.1517
Leishmania major dihydrofolate reductase-thymidylate synthase 0.014 0.3371 0.5
Brugia malayi TAR-binding protein 0.0076 0.1517 0.1386
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1517 0.1517
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.014 0.3371 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.014 0.3371 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1517 0.1517
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1517 0.1517
Echinococcus multilocularis dihydrofolate reductase 0.0365 1 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0782 0.0782
Loa Loa (eye worm) hypothetical protein 0.0046 0.063 0.063

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.122 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 63.0957 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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