Detailed information for compound 182128

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 559.577 | Formula: C29H32F3N3O5
  • H donors: 1 H acceptors: 3 LogP: 5.15 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(OC(=O)C1=C(C)NC(=O)N(C1c1ccccc1C(F)(F)F)C(=O)OC1CCN(CC1)Cc1ccccc1)C
  • InChi: 1S/C29H32F3N3O5/c1-18(2)39-26(36)24-19(3)33-27(37)35(25(24)22-11-7-8-12-23(22)29(30,31)32)28(38)40-21-13-15-34(16-14-21)17-20-9-5-4-6-10-20/h4-12,18,21,25H,13-17H2,1-3H3,(H,33,37)
  • InChiKey: ZNXPJTFTPLLCKK-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
Trichomonas vaginalis AGC family protein kinase 0.0198 0.1539 1
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.0692 1 1
Trypanosoma brucei aurora B kinase 0.0198 0.1539 0.5
Echinococcus multilocularis serine:threonine protein kinase PAK 4 0.0584 0.8142 1
Schistosoma mansoni protein kinase 0.0198 0.1539 1
Plasmodium falciparum serine/threonine protein kinase, putative 0.0198 0.1539 0.5
Entamoeba histolytica protein kinase , putative 0.0198 0.1539 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.1284 0.1284
Echinococcus granulosus aurora kinase A 0.0198 0.1539 0.189
Trichomonas vaginalis AGC family protein kinase 0.0198 0.1539 1
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0198 0.1539 0.189
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0187 0.1349 0.1656
Schistosoma mansoni serine/threonine protein kinase 0.0198 0.1539 1
Schistosoma mansoni protein kinase 0.0112 0.0064 0.0416
Trichomonas vaginalis STE family protein kinase 0.0187 0.1349 0.8711
Trichomonas vaginalis AGC family protein kinase 0.0198 0.1539 1
Trichomonas vaginalis STE family protein kinase 0.0187 0.1349 0.8711
Brugia malayi serine/threonine-protein kinase 6 0.0198 0.1539 0.1539
Schistosoma mansoni protein kinase 0.0187 0.1349 0.8764
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 0.0187 0.1349 0.1656
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0198 0.1539 1
Entamoeba histolytica protein kinase domain containing protein 0.0198 0.1539 1
Echinococcus granulosus serine:threonine protein kinase PAK 4 0.0584 0.8142 1
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0198 0.1539 0.189
Entamoeba histolytica protein kinase, putative 0.0198 0.1539 1
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0198 0.1539 1
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 0.0187 0.1349 0.1656
Schistosoma mansoni protein kinase 0.0187 0.1349 0.8764
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0198 0.1539 0.5
Echinococcus multilocularis aurora kinase A 0.0198 0.1539 0.189
Trichomonas vaginalis conserved hypothetical protein 0.0183 0.1284 0.8276
Loa Loa (eye worm) AUR protein kinase 0.0198 0.1539 0.1539
Trichomonas vaginalis STE family protein kinase 0.0187 0.1349 0.8711
Toxoplasma gondii aurora kinase 0.0198 0.1539 0.5
Giardia lamblia Aurora kinase 0.0198 0.1539 1
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0187 0.1349 0.1656
Echinococcus multilocularis PAK box P21 Rho binding 0.0112 0.0064 0.0079
Entamoeba histolytica protein kinase, putative 0.0112 0.0064 0.0416
Loa Loa (eye worm) AUR protein kinase 0.0198 0.1539 0.1539
Loa Loa (eye worm) AUR protein kinase 0.0198 0.1539 0.1539
Entamoeba histolytica p21-activated kinase 0.0187 0.1349 0.8764
Entamoeba histolytica protein kinase, putative 0.0187 0.1349 0.8764
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0187 0.1349 0.1656
Entamoeba histolytica protein kinase, putative 0.0112 0.0064 0.0416
Brugia malayi serine/threonine kinase 12 0.0198 0.1539 0.1539
Brugia malayi Protein kinase domain 0.0187 0.1349 0.1349
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0198 0.1539 1
Leishmania major protein kinase, putative 0.0198 0.1539 0.5
Trichomonas vaginalis STE family protein kinase 0.0187 0.1349 0.8711
Trichomonas vaginalis AGC family protein kinase 0.0198 0.1539 1
Entamoeba histolytica protein kinase, putative 0.0112 0.0064 0.0416
Brugia malayi serine/threonine protein kinase 6 0.0198 0.1539 0.1539
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0187 0.1349 0.1656
Trypanosoma cruzi aurora B kinase, putative 0.0198 0.1539 0.5
Entamoeba histolytica protein kinase, putative 0.0198 0.1539 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 50 nM In vitro inhibition of potassium-contracted rabbit aorta strips ChEMBL. 1387168
Max/average (functional) = 0 In vivo evaluation for the antihypertensive effect in the spontaneously hypertensive rat is % decrease in blood pressure during post drug administration at 45 umol/kg peroral; 19/20 ChEMBL. 1387168

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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