Detailed information for compound 453052

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 403.477 | Formula: C23H25N5O2
  • H donors: 3 H acceptors: 2 LogP: 2.77 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cc2c([nH]1)cccc2)NCCN1CCC(CC1)n1c(=O)[nH]c2c1cccc2
  • InChi: 1S/C23H25N5O2/c29-22(20-15-16-5-1-2-6-18(16)25-20)24-11-14-27-12-9-17(10-13-27)28-21-8-4-3-7-19(21)26-23(28)30/h1-8,15,17,25H,9-14H2,(H,24,29)(H,26,30)
  • InChiKey: UTKDFELPCDMAME-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 D2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans Phospholipase D:required for commitment to meiosis Get druggable targets OG5_128363 All targets in OG5_128363
Schistosoma mansoni phospholipase D 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
Echinococcus granulosus phospholipase D1 Get druggable targets OG5_128363 All targets in OG5_128363
Echinococcus multilocularis phospholipase D1 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
Schistosoma japonicum Phospholipase D1, 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 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
Entamoeba histolytica phospholipase D active site domain-containing 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
Loa Loa (eye worm) hypothetical 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 japonicum Conserved hypothetical protein Get druggable targets OG5_128363 All targets in OG5_128363
Echinococcus multilocularis phospholipase D 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
Loa Loa (eye worm) hypothetical protein 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
Trichomonas vaginalis conserved hypothetical protein 0.0061 0.8617 0.5
Trichomonas vaginalis glucose-6-phosphate translocase, putative 0.0061 0.8617 0.5
Trichomonas vaginalis transport proetin, putative 0.0061 0.8617 0.5
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0056 0.7678 0.7678
Trypanosoma cruzi cardiolipin synthetase, putative 0.0024 0.1973 0.5
Trichomonas vaginalis glucarate, hexuronate transporter, putative 0.0061 0.8617 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0061 0.8617 0.5
Entamoeba histolytica phospholipase D, putative 0.0069 1 1
Trichomonas vaginalis Regulatory protein uhpC, putative 0.0061 0.8617 0.5
Echinococcus granulosus phospholipase D1 0.0069 1 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0056 0.7678 0.5
Trypanosoma brucei cardiolipin synthetase 0.0024 0.1973 0.5
Schistosoma mansoni phospholipase D 0.0069 1 1
Brugia malayi Phospholipase D. Active site motif family protein 0.0024 0.1973 0.1973
Giardia lamblia Sugar transport family protein 0.0061 0.8617 0.5
Onchocerca volvulus Putative phospholipase D 0.0013 0 0.5
Trichomonas vaginalis Regulatory protein uhpC, putative 0.0061 0.8617 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.8027 1
Trypanosoma cruzi cardiolipin synthetase, putative 0.0024 0.1973 0.5
Entamoeba histolytica phospholipase D, putative 0.0069 1 1
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.0061 0.8617 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0052 0.7005 0.8727
Loa Loa (eye worm) hypothetical protein 0.0045 0.5702 0.7103
Echinococcus multilocularis phospholipase D1 0.0069 1 1
Trichomonas vaginalis Hexuronate transporter, putative 0.0061 0.8617 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 0.5702 0.7103
Trichomonas vaginalis conserved hypothetical protein 0.0061 0.8617 0.5
Echinococcus granulosus phospholipase D 0.0061 0.8562 0.8562
Loa Loa (eye worm) hypothetical protein 0.0058 0.8027 1
Trichomonas vaginalis conserved hypothetical protein 0.0061 0.8617 0.5
Toxoplasma gondii phospholipase D active site domain-containing protein 0.0024 0.1973 0.5
Echinococcus multilocularis phospholipase D 0.0061 0.8562 0.8562
Trypanosoma brucei cardiolipin synthetase, putative 0.0024 0.1973 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0061 0.8617 0.5
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.7678 0.7678
Trichomonas vaginalis conserved hypothetical protein 0.0061 0.8617 0.5
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0056 0.7678 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.7678 0.7678
Wolbachia endosymbiont of Brugia malayi major facilitator superfamily permease 0.0061 0.8617 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0061 0.8617 0.5
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0056 0.7678 0.5
Chlamydia trachomatis hexose phosphate transporter 0.0061 0.8617 0.5
Trichomonas vaginalis glucarate, hexuronate transporter, putative 0.0061 0.8617 0.5
Brugia malayi hypothetical protein 0.0061 0.8617 0.8617

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.02 uM Inhibition of PLD2 ChEMBL. 17317170
IC50 (binding) = 0.02 uM Inhibition of PLD2 ChEMBL. 17317170

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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