Detailed information for compound 1765164

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 717.821 | Formula: C38H39F4N7OS
  • H donors: 0 H acceptors: 3 LogP: 5.91 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1ccc(cc1)CSc1nc(=O)c2c(n1Cc1nnc(n1Cc1ccc(cc1)c1ccc(cc1)C(F)(F)F)CN1CC[C@H](C1)N(C)C)CCC2
  • InChi: 1S/C38H39F4N7OS/c1-46(2)31-18-19-47(21-31)22-34-44-45-35(49(34)20-25-6-10-27(11-7-25)28-12-14-29(15-13-28)38(40,41)42)23-48-33-5-3-4-32(33)36(50)43-37(48)51-24-26-8-16-30(39)17-9-26/h6-17,31H,3-5,18-24H2,1-2H3/t31-/m1/s1
  • InChiKey: XHHCPYSOQBLWBI-WJOKGBTCSA-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 A2, group VII (platelet-activating factor acetylhydrolase, plasma) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_129351 All targets in OG5_129351
Onchocerca volvulus Get druggable targets OG5_129351 All targets in OG5_129351
Trypanosoma brucei gambiense phospholipase A2-like protein, putative Get druggable targets OG5_129351 All targets in OG5_129351
Loa Loa (eye worm) platelet-activating factor acetylhydrolase Get druggable targets OG5_129351 All targets in OG5_129351
Brugia malayi Platelet-activating factor acetylhydrolase, plasma/intracellular isoform II family protein Get druggable targets OG5_129351 All targets in OG5_129351
Onchocerca volvulus Get druggable targets OG5_129351 All targets in OG5_129351
Leishmania donovani phospholipase A2-like protein, putative Get druggable targets OG5_129351 All targets in OG5_129351
Leishmania major phospholipase A1, putative Get druggable targets OG5_129351 All targets in OG5_129351
Leishmania infantum phospholipase A1, putative Get druggable targets OG5_129351 All targets in OG5_129351
Trypanosoma cruzi phospholipase A1, putative Get druggable targets OG5_129351 All targets in OG5_129351
Trypanosoma congolense phospholipase A1, putative Get druggable targets OG5_129351 All targets in OG5_129351
Leishmania mexicana phospholipase A2-like protein, putative Get druggable targets OG5_129351 All targets in OG5_129351
Trypanosoma cruzi phospholipase A1, putative Get druggable targets OG5_129351 All targets in OG5_129351
Leishmania braziliensis phospholipase A1, putative Get druggable targets OG5_129351 All targets in OG5_129351
Trypanosoma brucei phospholipase A1, putative Get druggable targets OG5_129351 All targets in OG5_129351

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 cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0238 0.0051 0.2497
Onchocerca volvulus 0.0402 0.0132 1
Leishmania major phospholipase A1, putative 0.0402 0.0132 1
Loa Loa (eye worm) platelet-activating factor acetylhydrolase 0.0402 0.0132 0.0132
Loa Loa (eye worm) hypothetical protein 0.0234 0.0049 0.0049
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0234 0.0049 0.2312
Loa Loa (eye worm) hypothetical protein 2.022 1 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0141 0.0002 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0238 0.0051 0.0241
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 2.022 1 1
Trypanosoma cruzi phospholipase A1, putative 0.0402 0.0132 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0238 0.0051 0.2497
Echinococcus granulosus alpha 16 mannosyl glycoprotein 2.022 1 1
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0141 0.0002 0.5
Onchocerca volvulus 0.0402 0.0132 1
Mycobacterium ulcerans hypothetical protein 0.0141 0.0002 0.5
Trypanosoma brucei phospholipase A1, putative 0.0402 0.0132 1
Giardia lamblia Hypothetical protein 0.0141 0.0002 0.5
Onchocerca volvulus 0.0402 0.0132 1
Trypanosoma cruzi phospholipase A1, putative 0.0402 0.0132 1
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 2.022 1 1
Giardia lamblia Hypothetical protein 0.0141 0.0002 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0238 0.0051 0.0241
Loa Loa (eye worm) hypothetical protein 0.0238 0.0051 0.0051
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0234 0.0049 0.2312

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.6 nM Inhibition of recombinant human Lp-PLA2 using [3H]PAF as substrate at 10 nM incubated for 5 mins prior to substrate addition measured after 10 mins by liquid scintillation counting analysis ChEMBL. 23575276
Inhibition (binding) = 89 % Inhibition of Lp-PLA2 in human plasma using [3H]PAF as substrate at 10 nM incubated for 5 mins prior to substrate addition measured after 10 mins by liquid scintillation counting analysis relative to control ChEMBL. 23575276

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.