Detailed information for compound 1765762

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 744.886 | Formula: C41H44F4N6OS
  • H donors: 0 H acceptors: 2 LogP: 7.15 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(Cc1cnc(n1Cc1ccc(cc1)c1ccc(cc1)C(F)(F)F)Cn1c(SCc2ccc(cc2)F)nc(=O)c2c1CCC2)CCN1CCCCC1
  • InChi: 1S/C41H44F4N6OS/c1-48(22-23-49-20-3-2-4-21-49)26-35-24-46-38(50(35)25-29-8-12-31(13-9-29)32-14-16-33(17-15-32)41(43,44)45)27-51-37-7-5-6-36(37)39(52)47-40(51)53-28-30-10-18-34(42)19-11-30/h8-19,24H,2-7,20-23,25-28H2,1H3
  • InChiKey: ZARZGMZWVQWUJG-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni gliotactin 0.0178 0.1325 0.1325
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0178 0.1325 0.1325
Leishmania major trypanothione reductase 0.0128 0.0828 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0178 0.1325 0.1325
Plasmodium vivax thioredoxin reductase, putative 0.0128 0.0828 1
Onchocerca volvulus 0.0178 0.1325 0.5
Onchocerca volvulus 0.0178 0.1325 0.5
Brugia malayi Carboxylesterase family protein 0.1051 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0178 0.1325 1
Schistosoma mansoni acetylcholinesterase 0.0178 0.1325 0.1325
Brugia malayi hypothetical protein 0.0178 0.1325 0.1325
Loa Loa (eye worm) hypothetical protein 0.0178 0.1325 0.0542
Echinococcus granulosus acetylcholinesterase 0.1051 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0044 0 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0044 0 0.5
Loa Loa (eye worm) carboxylesterase 0.1051 1 1
Echinococcus multilocularis carboxylesterase 5A 0.1051 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0178 0.1325 0.1325
Echinococcus granulosus thioredoxin glutathione reductase 0.0128 0.0828 0.0828
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0044 0 0.5
Trypanosoma brucei trypanothione reductase 0.0128 0.0828 1
Schistosoma mansoni memapsin-2 (A01 family) 0.0436 0.3895 0.3895
Loa Loa (eye worm) hypothetical protein 0.0178 0.1325 0.0542
Loa Loa (eye worm) hypothetical protein 0.0178 0.1325 0.0542
Brugia malayi Carboxylesterase family protein 0.0178 0.1325 0.1325
Echinococcus granulosus neuroligin 0.0178 0.1325 0.1325
Loa Loa (eye worm) hypothetical protein 0.1051 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0178 0.1325 0.1325
Plasmodium falciparum thioredoxin reductase 0.0128 0.0828 1
Loa Loa (eye worm) hypothetical protein 0.0178 0.1325 0.0542
Trypanosoma cruzi trypanothione reductase, putative 0.0128 0.0828 1
Loa Loa (eye worm) hypothetical protein 0.1051 1 1
Onchocerca volvulus 0.0178 0.1325 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1051 1 1
Echinococcus multilocularis neuroligin 0.0178 0.1325 0.1325
Loa Loa (eye worm) acetylcholinesterase 1 0.1051 1 1
Onchocerca volvulus 0.0178 0.1325 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0128 0.0828 0.6249
Onchocerca volvulus 0.0178 0.1325 0.5
Loa Loa (eye worm) hypothetical protein 0.0178 0.1325 0.0542
Loa Loa (eye worm) carboxylesterase 0.0178 0.1325 0.0542
Loa Loa (eye worm) hypothetical protein 0.0178 0.1325 0.0542
Schistosoma mansoni BC026374 protein (S09 family) 0.0178 0.1325 0.1325
Plasmodium falciparum glutathione reductase 0.0128 0.0828 1
Plasmodium vivax glutathione reductase, putative 0.0128 0.0828 1
Echinococcus granulosus para nitrobenzyl esterase 0.0178 0.1325 0.1325
Mycobacterium ulcerans carboxylesterase, LipT 0.0178 0.1325 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0178 0.1325 0.1325
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0178 0.1325 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0178 0.1325 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0178 0.1325 0.1325
Toxoplasma gondii thioredoxin reductase 0.0128 0.0828 1
Echinococcus multilocularis acetylcholinesterase 0.1051 1 1
Loa Loa (eye worm) carboxylesterase 0.0178 0.1325 0.0542
Echinococcus granulosus BC026374 protein S09 family 0.0178 0.1325 0.1325
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0178 0.1325 1
Echinococcus granulosus carboxylesterase 5A 0.1051 1 1
Echinococcus multilocularis acetylcholinesterase 0.1051 1 1
Brugia malayi Carboxylesterase family protein 0.0178 0.1325 0.1325
Loa Loa (eye worm) hypothetical protein 0.0178 0.1325 0.0542
Brugia malayi Carboxylesterase family protein 0.0178 0.1325 0.1325
Brugia malayi glutathione reductase 0.0128 0.0828 0.0828
Mycobacterium tuberculosis Carboxylesterase LipT 0.0178 0.1325 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0044 0 0.5
Brugia malayi Carboxylesterase family protein 0.0178 0.1325 0.1325
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0044 0 0.5
Brugia malayi Thioredoxin reductase 0.0128 0.0828 0.0828
Echinococcus multilocularis thioredoxin glutathione reductase 0.0128 0.0828 0.0828
Treponema pallidum NADH oxidase 0.0044 0 0.5
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0178 0.1325 0.1325
Echinococcus granulosus acetylcholinesterase 0.1051 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0178 0.1325 0.1325

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 84 % 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.

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