Detailed information for compound 321120

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 520.584 | Formula: C28H35F3N2O4
  • H donors: 0 H acceptors: 2 LogP: 5.13 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(OC(C)(C)C)COc1cccc(c1)C(N(C(=O)Cc1ccc(cc1)C(F)(F)F)C)CN1CCCC1
  • InChi: 1S/C28H35F3N2O4/c1-27(2,3)37-26(35)19-36-23-9-7-8-21(17-23)24(18-33-14-5-6-15-33)32(4)25(34)16-20-10-12-22(13-11-20)28(29,30)31/h7-13,17,24H,5-6,14-16,18-19H2,1-4H3
  • InChiKey: KWOOBZQKQHYUGT-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 opioid receptor, kappa 1 Starlite/ChEMBL References

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
Loa Loa (eye worm) hypothetical protein 0.0496 0.3497 0.3497
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0565 0.4132 0.5
Echinococcus multilocularis sterol regulatory element binding protein 0.0496 0.3497 0.3497
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.1205 1 1
Echinococcus multilocularis protein dispatched 1 0.0496 0.3497 0.3497
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0115 0 0.5
Echinococcus granulosus sterol regulatory element binding protein 0.0496 0.3497 0.3497
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.1205 1 1
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.1205 1 1
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.1205 1 1
Echinococcus granulosus Protein patched homolog 1 0.0496 0.3497 0.3497
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.1205 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0162 0.043 0.5
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0496 0.3497 0.3497
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0565 0.4132 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0162 0.043 0.5
Schistosoma mansoni patched 1 0.0496 0.3497 0.3497
Brugia malayi CHE-14 protein 0.0496 0.3497 0.3497
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0162 0.043 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0565 0.4132 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.1205 1 1
Echinococcus multilocularis protein patched 0.0496 0.3497 0.3497
Echinococcus granulosus Niemann Pick C1 protein 0.0496 0.3497 0.3497
Echinococcus multilocularis Niemann Pick C1 protein 0.0496 0.3497 0.3497
Onchocerca volvulus 0.0115 0 0.5
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.1205 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0115 0 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0565 0.4132 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.1205 1 1
Loa Loa (eye worm) hypothetical protein 0.1205 1 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0496 0.3497 0.3497

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 1.7 mg kg-1 Effective dose of the compound to inhibit acetic acid-inducedwrithing after subcutaneous administration in mice ChEMBL. 15686919
ED50 (functional) = 1.7 mg kg-1 Effective dose of the compound to inhibit acetic acid-inducedwrithing after subcutaneous administration in mice ChEMBL. 15686919
ED50 (functional) = 140 mg kg-1 Effective dose of the compound that induced platform sedation after subcutaneous administration in mice ChEMBL. 15686919
ED50 (functional) = 140 mg kg-1 Effective dose of the compound that induced platform sedation after subcutaneous administration in mice ChEMBL. 15686919
Index (functional) = 81 Peripheral restriction index (Platform sedation ED50/Writhing ED50) in mouse ChEMBL. 15686919
Inhibition (functional) = 84 % In vivo inhibition of formalin induced flinching after i.paw dosing of compound at 300 ug ChEMBL. 15686919
Inhibition (functional) = 84 % In vivo inhibition of formalin induced flinching after i.paw dosing of compound at 300 ug ChEMBL. 15686919
Ki (binding) = 2.9 nM Displacement of bound [3H]-diprenorphine from membranes expressing cloned human kappa opioid receptor ChEMBL. 15686919
Ki (binding) = 2.9 nM Displacement of bound [3H]-diprenorphine from membranes expressing cloned human kappa opioid receptor ChEMBL. 15686919
Ratio (binding) = 79 Selectivity ratio of inhibition of kappa opioid receptor to that of delta receptor was determined ChEMBL. 15686919
Ratio (binding) = 330 Selectivity ratio of inhibition of kappa opioid receptor to that of mu receptor was determined ChEMBL. 15686919

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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