Detailed information for compound 973628

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 429.514 | Formula: C25H27N5O2
  • H donors: 2 H acceptors: 3 LogP: 3.22 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc2c(n1)cccc2)NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1
  • InChi: 1S/C25H27N5O2/c31-23(22-11-10-19-6-4-5-9-21(19)28-22)26-14-17-29-15-12-25(13-16-29)24(32)27-18-30(25)20-7-2-1-3-8-20/h1-11H,12-18H2,(H,26,31)(H,27,32)
  • InChiKey: FPAYIMLIUXRMMC-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens phospholipase D1, phosphatidylcholine-specific Starlite/ChEMBL References
Homo sapiens phospholipase D2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica phospholipase D active site domain-containing protein Get druggable targets OG5_128363 All targets in OG5_128363
Schistosoma japonicum ko:K01115 phospholipase D [EC3.1.4.4], putative Get druggable targets OG5_128363 All targets in OG5_128363
Echinococcus granulosus phospholipase D Get druggable targets OG5_128363 All targets in OG5_128363
Schistosoma mansoni phospholipase D Get druggable targets OG5_128363 All targets in OG5_128363
Schistosoma japonicum expressed protein Get druggable targets OG5_128363 All targets in OG5_128363
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128363 All targets in OG5_128363
Echinococcus multilocularis phospholipase D1 Get druggable targets OG5_128363 All targets in OG5_128363
Entamoeba histolytica phospholipase D, putative Get druggable targets OG5_128363 All targets in OG5_128363
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128363 All targets in OG5_128363
Schistosoma japonicum Phospholipase D1, putative Get druggable targets OG5_128363 All targets in OG5_128363
Schistosoma japonicum ko:K01115 phospholipase D [EC3.1.4.4], putative Get druggable targets OG5_128363 All targets in OG5_128363
Entamoeba histolytica phospholipase D, putative Get druggable targets OG5_128363 All targets in OG5_128363
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_128363 All targets in OG5_128363
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128363 All targets in OG5_128363
Candida albicans Phospholipase D:required for commitment to meiosis Get druggable targets OG5_128363 All targets in OG5_128363
Echinococcus multilocularis phospholipase D Get druggable targets OG5_128363 All targets in OG5_128363
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128363 All targets in OG5_128363
Candida albicans Phospholipase D:required for commitment to meiosis Get druggable targets OG5_128363 All targets in OG5_128363
Brugia malayi Phospholipase d protein 1 Get druggable targets OG5_128363 All targets in OG5_128363
Echinococcus granulosus phospholipase D1 Get druggable targets OG5_128363 All targets in OG5_128363

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
Echinococcus multilocularis phospholipase D1 0.0124 1 1
Schistosoma mansoni phospholipase D 0.0124 1 0.5
Entamoeba histolytica phospholipase D, putative 0.0124 1 1
Onchocerca volvulus Putative phospholipase D 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0081 0.5702 0.7103
Echinococcus multilocularis phospholipase D 0.011 0.8562 0.8562
Echinococcus granulosus phospholipase D1 0.0124 1 1
Trypanosoma brucei cardiolipin synthetase, putative 0.0043 0.1973 0.5
Loa Loa (eye worm) hypothetical protein 0.0081 0.5702 0.7103
Trypanosoma cruzi cardiolipin synthetase, putative 0.0043 0.1973 0.5
Leishmania major phosphatidylglycerophosphate synthase, putative 0.0023 0 0.5
Toxoplasma gondii phospholipase D active site domain-containing protein 0.0043 0.1973 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.8027 1
Echinococcus granulosus phospholipase D 0.011 0.8562 0.8562
Trypanosoma cruzi cardiolipin synthetase, putative 0.0043 0.1973 0.5
Trypanosoma brucei cardiolipin synthetase 0.0043 0.1973 0.5
Brugia malayi Phospholipase D. Active site motif family protein 0.0043 0.1973 0.1973
Entamoeba histolytica phospholipase D, putative 0.0124 1 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.8027 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 90 nM Inhibition of GFP-labeled PLD2 in human HEK293 cells ChEMBL. 19299128
IC50 (binding) = 500 nM Inhibition of PLD2 by biochemical assay ChEMBL. 19299128
IC50 (binding) = 1900 nM Inhibition of PLD1 in human Calu1 cells ChEMBL. 19299128
IC50 (binding) > 20 uM Inhibition of PLD1 by biochemical assay ChEMBL. 19299128

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

1 literature reference was collected for this gene.

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