Detailed information for compound 947651

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 429.514 | Formula: C25H27N5O2
  • H donors: 3 H acceptors: 2 LogP: 3.06 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cc2c([nH]1)cccc2)NCCN1CC2C(C1)CC(C2)n1c(=O)[nH]c2c1cccc2
  • InChi: 1S/C25H27N5O2/c31-24(22-13-16-5-1-2-6-20(16)27-22)26-9-10-29-14-17-11-19(12-18(17)15-29)30-23-8-4-3-7-21(23)28-25(30)32/h1-8,13,17-19,27H,9-12,14-15H2,(H,26,31)(H,28,32)
  • InChiKey: WQIAHGPFPKAAQF-UHFFFAOYSA-N  


Substructure search Similarity search

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

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_128363 All targets in OG5_128363
Echinococcus granulosus 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
Candida albicans Phospholipase D:required for commitment to meiosis 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, 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
Entamoeba histolytica phospholipase D, putative 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
Schistosoma mansoni 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
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 Phospholipase D1, putative 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
Schistosoma japonicum ko:K01115 phospholipase D [EC3.1.4.4], 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
Echinococcus multilocularis phospholipase D 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
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 guanine nucleotide binding protein G(s) subunit 0.0053 0.3328 0.9485
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.2444 0.6964
Schistosoma mansoni lamin 0.0031 0.1627 0.3502
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0493 0.0493
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.37 0.37
Echinococcus multilocularis lamin dm0 0.0031 0.1627 0.4638
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.37 0.37
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0015 0.0363 0.1035
Loa Loa (eye worm) MH2 domain-containing protein 0.0138 1 1
Trypanosoma cruzi cardiolipin synthetase, putative 0.0019 0.0692 0.5
Echinococcus granulosus phospholipase D1 0.0055 0.3509 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.1583 0.1583
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.2271 0.2271
Echinococcus multilocularis phospholipase D 0.0049 0.3004 0.8562
Echinococcus multilocularis GPCR, family 2 0.0018 0.0613 0.1747
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.1627 0.1627
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.1627 0.1627
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.3328 0.9485
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.0613 0.1747
Trypanosoma brucei cardiolipin synthetase 0.0019 0.0692 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.2001 0.2001
Onchocerca volvulus 0.0031 0.1627 1
Echinococcus granulosus intermediate filament protein 0.0031 0.1627 0.4638
Loa Loa (eye worm) hypothetical protein 0.0014 0.0319 0.0319
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.2444 0.6964
Loa Loa (eye worm) hypothetical protein 0.0015 0.0363 0.0363
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.3328 0.3328
Trypanosoma brucei cardiolipin synthetase, putative 0.0019 0.0692 0.5
Echinococcus granulosus GPCR family 2 0.0018 0.0613 0.1747
Brugia malayi Phospholipase D. Active site motif family protein 0.0019 0.0692 0.0692
Loa Loa (eye worm) hypothetical protein 0.0018 0.0613 0.0613
Loa Loa (eye worm) hypothetical protein 0.0014 0.0319 0.0319
Loa Loa (eye worm) hypothetical protein 0.0046 0.2817 0.2817
Loa Loa (eye worm) hypothetical protein 0.0046 0.2817 0.2817
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0613 0.1747
Loa Loa (eye worm) hypothetical protein 0.0031 0.1627 0.1627
Schistosoma mansoni intermediate filament proteins 0.0031 0.1627 0.3502
Leishmania major phosphatidylglycerophosphate synthase, putative 0.001 0 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.0613 0.1747
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.3328 0.9376
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.37 0.37
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.3328 0.9485
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.3328 0.3328
Loa Loa (eye worm) intermediate filament protein 0.0031 0.1627 0.1627
Schistosoma mansoni lamin 0.0031 0.1627 0.3502
Trypanosoma cruzi cardiolipin synthetase, putative 0.0019 0.0692 0.5
Entamoeba histolytica phospholipase D, putative 0.0055 0.3509 1
Schistosoma mansoni hypothetical protein 0.0039 0.2271 0.5727
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.2444 0.6321
Loa Loa (eye worm) transcription factor SMAD2 0.0138 1 1
Echinococcus multilocularis lamin 0.0031 0.1627 0.4638
Loa Loa (eye worm) hypothetical protein 0.0036 0.2001 0.2001
Toxoplasma gondii phospholipase D active site domain-containing protein 0.0019 0.0692 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0613 0.0613
Entamoeba histolytica phospholipase D, putative 0.0055 0.3509 1
Echinococcus multilocularis musashi 0.0031 0.1627 0.4638
Loa Loa (eye worm) hypothetical protein 0.0039 0.2271 0.2271
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0613 0.0613
Schistosoma mansoni phospholipase D 0.0055 0.3509 1
Echinococcus granulosus phospholipase D 0.0049 0.3004 0.8562
Echinococcus granulosus lamin dm0 0.0031 0.1627 0.4638
Brugia malayi hypothetical protein 0.0042 0.2444 0.2444
Entamoeba histolytica phospholipase D active site domain-containing protein 0.0046 0.2817 0.3501
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.3328 0.9376
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0613 0.0613
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0493 0.0493
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.3328 0.9376
Schistosoma mansoni hypothetical protein 0.0042 0.2444 0.6321
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0613 0.1747
Echinococcus granulosus lamin 0.0031 0.1627 0.4638
Onchocerca volvulus 0.0031 0.1627 1
Brugia malayi intermediate filament protein 0.0031 0.1627 0.1627
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0015 0.0363 0.1035
Loa Loa (eye worm) hypothetical protein 0.0058 0.37 0.37
Brugia malayi Phospholipase d protein 1 0.0055 0.3509 0.3509
Echinococcus multilocularis phospholipase D1 0.0055 0.3509 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.3328 0.9485

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 72 nM Inhibition of PLD1 (unknown origin) expressed in human Calu1 cells by cell-based assay ChEMBL. 25466173
IC50 (binding) = 220 nM Inhibition of PLD2 (unknown origin) expressed in HEK293-gfp cells by cell-based assay ChEMBL. 25466173

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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