Detailed information for compound 448887

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 508.603 | Formula: C29H34F2N4O2
  • H donors: 1 H acceptors: 2 LogP: 3.51 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1ccc(c(c1)C)CN1CCc2c(C1)c(=O)n(c(=O)n2Cc1c(F)cccc1F)CC1CCCNC1
  • InChi: 1S/C29H34F2N4O2/c1-19-8-9-22(20(2)13-19)16-33-12-10-27-24(17-33)28(36)35(15-21-5-4-11-32-14-21)29(37)34(27)18-23-25(30)6-3-7-26(23)31/h3,6-9,13,21,32H,4-5,10-12,14-18H2,1-2H3
  • InChiKey: NNYSCEKARXXACN-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 gonadotropin-releasing hormone receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi GnHR receptor homolog Get druggable targets OG5_131719 All targets in OG5_131719

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 CAMK family protein kinase 0.0094 0.0459 0.5
Echinococcus multilocularis 5' AMP activated protein kinase subunit gamma 0.0274 0.4159 0.8172
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.0459 0.5
Trypanosoma brucei 5'-AMP-activated protein kinase subunit beta 0.0133 0.1266 1
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.0459 0.5
Trypanosoma cruzi SNF1-related protein kinase regulatory subunit beta, putative 0.0133 0.1266 1
Schistosoma mansoni serine/threonine protein kinase 0.0094 0.0459 0.0901
Echinococcus granulosus 5' AMP activated protein kinase catalytic 0.0319 0.5089 1
Loa Loa (eye worm) hypothetical protein 0.0094 0.0459 0.0056
Plasmodium vivax serine/threonine protein kinase KIN, putative 0.0094 0.0459 0.5
Toxoplasma gondii histone kinase SNF1, putative 0.0094 0.0459 1
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.0459 0.5
Giardia lamblia 5-AMP-activated protein kinase, gamma-1 subunit 0.0274 0.4159 1
Brugia malayi 5'-AMP-activated protein kinase, beta subunit, complex-interacting region containing protein 0.0133 0.1266 0.0871
Echinococcus multilocularis 5' AMP activated protein kinase subunit gamma 0.0249 0.3653 0.7177
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.0459 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0319 0.5089 1
Schistosoma mansoni protein kinase subunit gamma 0.0274 0.4159 0.8172
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.0459 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.0459 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.0459 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0094 0.0459 0.0901
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.0459 0.5
Brugia malayi EST embl|AI107989|AI107989 comes from the 3' UTR, putative 0.0319 0.5089 0.4867
Echinococcus granulosus serine:threonine kinase SAD 1 0.0094 0.0459 0.0901
Schistosoma mansoni serine/threonine protein kinase 0.0094 0.0459 0.0901
Giardia lamblia 5-AMP-activated protein kinase, beta-1 subunit 0.0133 0.1266 0.2182
Loa Loa (eye worm) CAMK/CAMKL/BRSK protein kinase 0.0094 0.0459 0.0056
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.0459 0.5
Brugia malayi putative serine/threonine kinase SADA gamma 0.0094 0.0459 0.0027
Echinococcus granulosus 5' AMP activated protein kinase subunit gamma 0.0274 0.4159 0.8172
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.0459 0.5
Entamoeba histolytica serine/threonine protein kinase, putative 0.0094 0.0459 0.5
Brugia malayi 5'-AMP-activated protein kinase, beta subunit, complex-interacting region containing protein 0.0133 0.1266 0.0871
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.0459 0.5
Echinococcus multilocularis 5' AMP activated protein kinase catalytic 0.0319 0.5089 1
Schistosoma mansoni serine/threonine protein kinase 0.0094 0.0459 0.0901
Echinococcus multilocularis serine:threonine kinase SAD 1 0.0094 0.0459 0.0901
Echinococcus granulosus AMPK beta subunit 0.0133 0.1266 0.2488
Leishmania major hypothetical protein, conserved 0.0133 0.1266 1
Plasmodium falciparum serine/threonine protein kinase KIN 0.0094 0.0459 0.5
Loa Loa (eye worm) loechrig isoform VII 0.0274 0.4159 0.8002
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.0459 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.0459 0.5
Brugia malayi loechrig isoform VII 0.0274 0.4159 0.3895
Loa Loa (eye worm) 5'-AMP-activated protein kinase 0.0133 0.1266 0.179
Onchocerca volvulus Alicorn homolog 0.0116 0.092 0.5
Trypanosoma cruzi 5'-AMP-activated protein kinase subunit beta, putative 0.0133 0.1266 1
Loa Loa (eye worm) CAMK/CAMKL/AMPK protein kinase 0.0319 0.5089 1
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.0459 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.0459 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0094 0.0459 0.5
Echinococcus multilocularis AMPK beta subunit 0.0133 0.1266 0.2488
Schistosoma mansoni protein kinase subunit beta 0.0133 0.1266 0.2488

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2450 nM Displacement of [125I-His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells ChEMBL. 17561404
Ki (binding) = 2450 nM Displacement of [125I-His5,D-Tyr6]GnRH from human cloned GnRH receptor transfected in COS7 cells ChEMBL. 17561404

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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