Detailed information for compound 1549101

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 693.542 | Formula: C29H27F8N5O6
  • H donors: 4 H acceptors: 7 LogP: 2.62 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.O=C1NCN(C21CCN(CC2)CCNC(=O)c1cnc2c(c1)cccc2)c1ccc(c(c1)F)F
  • InChi: 1S/C25H25F2N5O2.2C2HF3O2/c26-20-6-5-19(14-21(20)27)32-16-30-24(34)25(32)7-10-31(11-8-25)12-9-28-23(33)18-13-17-3-1-2-4-22(17)29-15-18;2*3-2(4,5)1(6)7/h1-6,13-15H,7-12,16H2,(H,28,33)(H,30,34);2*(H,6,7)
  • InChiKey: LOVKWWYCSHBUAE-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 No references
Homo sapiens phospholipase D2 Starlite/ChEMBL No 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 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
Loa Loa (eye worm) hypothetical protein 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
Entamoeba histolytica phospholipase D, putative Get druggable targets OG5_128363 All targets in OG5_128363
Echinococcus multilocularis phospholipase D1 Get druggable targets OG5_128363 All targets in OG5_128363
Echinococcus granulosus phospholipase D Get druggable targets OG5_128363 All targets in OG5_128363
Echinococcus granulosus phospholipase D1 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
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
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
Entamoeba histolytica phospholipase D active site domain-containing 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
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
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

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
Trypanosoma brucei cardiolipin synthetase 0.0043 0.01 0.5
Loa Loa (eye worm) hypothetical protein 0.0338 0.1591 0.1591
Mycobacterium tuberculosis Carboxylesterase LipT 0.0338 0.1591 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.0338 0.1591 0.114
Echinococcus multilocularis carboxylesterase 5A 0.2003 1 1
Echinococcus granulosus para nitrobenzyl esterase 0.0338 0.1591 0.1591
Onchocerca volvulus 0.0338 0.1591 1
Echinococcus multilocularis neuroligin 0.0338 0.1591 0.1591
Loa Loa (eye worm) acetylcholinesterase 1 0.2003 1 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.0409 0.0409
Echinococcus multilocularis para nitrobenzyl esterase 0.0338 0.1591 0.1591
Onchocerca volvulus 0.0338 0.1591 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0338 0.1591 0.1591
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0338 0.1591 0.5
Loa Loa (eye worm) hypothetical protein 0.0338 0.1591 0.1591
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0338 0.1591 0.114
Echinococcus granulosus carboxylesterase 5A 0.2003 1 1
Entamoeba histolytica phospholipase D, putative 0.0124 0.0509 1
Loa Loa (eye worm) carboxylesterase 0.0338 0.1591 0.1591
Brugia malayi Phospholipase d protein 1 0.0124 0.0509 0.0509
Loa Loa (eye worm) hypothetical protein 0.0338 0.1591 0.1591
Brugia malayi Carboxylesterase family protein 0.0338 0.1591 0.1591
Schistosoma mansoni gliotactin 0.0338 0.1591 0.114
Echinococcus multilocularis phospholipase D 0.011 0.0436 0.0436
Loa Loa (eye worm) hypothetical protein 0.0081 0.029 0.029
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0338 0.1591 0.114
Brugia malayi hypothetical protein 0.0338 0.1591 0.1591
Loa Loa (eye worm) hypothetical protein 0.0338 0.1591 0.1591
Echinococcus granulosus acetylcholinesterase 0.2003 1 1
Echinococcus granulosus phospholipase D1 0.0124 0.0509 0.0509
Loa Loa (eye worm) hypothetical protein 0.2003 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.2003 1 1
Echinococcus multilocularis acetylcholinesterase 0.2003 1 1
Loa Loa (eye worm) carboxylesterase 0.0338 0.1591 0.1591
Mycobacterium ulcerans carboxylesterase, LipT 0.0338 0.1591 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.0409 0.0409
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0338 0.1591 0.114
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0338 0.1591 0.5
Loa Loa (eye worm) hypothetical protein 0.0081 0.029 0.029
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0338 0.1591 0.5
Echinococcus multilocularis phospholipase D1 0.0124 0.0509 0.0509
Brugia malayi Carboxylesterase family protein 0.0338 0.1591 0.1591
Trichomonas vaginalis spcc417.12 protein, putative 0.0338 0.1591 0.5
Onchocerca volvulus 0.0338 0.1591 1
Trypanosoma cruzi cardiolipin synthetase, putative 0.0043 0.01 0.5
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0338 0.1591 0.1591
Brugia malayi Carboxylesterase family protein 0.2003 1 1
Echinococcus granulosus neuroligin 0.0338 0.1591 0.1591
Schistosoma mansoni acetylcholinesterase 0.0338 0.1591 0.114
Loa Loa (eye worm) hypothetical protein 0.0338 0.1591 0.1591
Brugia malayi Carboxylesterase family protein 0.0338 0.1591 0.1591
Trypanosoma brucei cardiolipin synthetase, putative 0.0043 0.01 0.5
Leishmania major phosphatidylglycerophosphate synthase, putative 0.0023 0 0.5
Echinococcus granulosus BC026374 protein S09 family 0.0338 0.1591 0.1591
Echinococcus granulosus acetylcholinesterase 0.2003 1 1
Entamoeba histolytica phospholipase D, putative 0.0124 0.0509 1
Trypanosoma cruzi cardiolipin synthetase, putative 0.0043 0.01 0.5
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0338 0.1591 0.1591
Brugia malayi Phospholipase D. Active site motif family protein 0.0043 0.01 0.01
Toxoplasma gondii phospholipase D active site domain-containing protein 0.0043 0.01 0.5
Loa Loa (eye worm) carboxylesterase 0.2003 1 1
Brugia malayi Carboxylesterase family protein 0.0338 0.1591 0.1591
Loa Loa (eye worm) hypothetical protein 0.0338 0.1591 0.1591
Onchocerca volvulus 0.0338 0.1591 1
Onchocerca volvulus 0.0338 0.1591 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0338 0.1591 0.114
Echinococcus multilocularis acetylcholinesterase 0.2003 1 1
Loa Loa (eye worm) hypothetical protein 0.0338 0.1591 0.1591
Loa Loa (eye worm) hypothetical protein 0.2003 1 1
Echinococcus granulosus phospholipase D 0.011 0.0436 0.0436

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 0.069 uM PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854] ChEMBL. No reference
IC50 (functional) 0.2 uM PUBCHEM_BIOASSAY: PLD2 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854] ChEMBL. No reference
IC50 (functional) 2.06 uM PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854] ChEMBL. No reference
IC50 (functional) 5.48 uM PUBCHEM_BIOASSAY: PLD1 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854] 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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