Detailed information for compound 323862

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 598.586 | Formula: C30H23F5N4O2S
  • H donors: 1 H acceptors: 3 LogP: 5.3 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: N[C@H](c1ccccc1)Cn1c(=O)c(c2csc(n2)c2cccc(c2)C(F)(F)F)c(n(c1=O)Cc1c(F)cccc1F)C
  • InChi: 1S/C30H23F5N4O2S/c1-17-26(25-16-42-27(37-25)19-9-5-10-20(13-19)30(33,34)35)28(40)39(15-24(36)18-7-3-2-4-8-18)29(41)38(17)14-21-22(31)11-6-12-23(21)32/h2-13,16,24H,14-15,36H2,1H3/t24-/m0/s1
  • InChiKey: YUSXJQGVXATZDX-DEOSSOPVSA-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 phosphoenolpyruvate carboxykinase, putative 0.1096 1 1
Mycobacterium leprae PROBABLE IRON-REGULATED PHOSPHOENOLPYRUVATE CARBOXYKINASE [GTP] PCKA (PHOSPHOENOLPYRUVATE CARBOXYLASE) (PEPCK)(PEP CARBOXYKINASE 0.1096 1 0.5
Echinococcus granulosus phosphoenolpyruvate carboxykinase 0.1096 1 0.5
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.1096 1 1
Echinococcus multilocularis phosphoenolpyruvate carboxykinase 0.1096 1 0.5
Loa Loa (eye worm) phosphoenolpyruvate carboxykinase 0.1096 1 0.5
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0896 0.7154 0.6022
Loa Loa (eye worm) phosphoenolpyruvate carboxykinase cytosolic family member 0.1096 1 0.5
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.1096 1 1
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.1096 1 1
Loa Loa (eye worm) hypothetical protein 0.1096 1 0.5
Mycobacterium tuberculosis Probable iron-regulated phosphoenolpyruvate carboxykinase [GTP] PckA (phosphoenolpyruvate carboxylase) (PEPCK)(pep carboxykinase 0.1096 1 0.5
Treponema pallidum phosphoenolpyruvate carboxykinase 0.1096 1 0.5
Chlamydia trachomatis phosphoenolpyruvate carboxykinase 0.1096 1 0.5
Onchocerca volvulus 0.0896 0.7154 0.5
Brugia malayi GnHR receptor homolog 0.0562 0.2401 0.2401
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.1096 1 1
Brugia malayi phosphoenolpyruvate carboxykinase [GTP] 0.1096 1 1
Mycobacterium ulcerans phosphoenolpyruvate carboxykinase 0.1096 1 0.5
Giardia lamblia Phosphoenolpyruvate carboxykinase 0.1096 1 0.5
Schistosoma mansoni phosphoenolpyruvate carboxykinase 0.1096 1 0.5
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0896 0.7154 0.6022

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 150 nM Binding affinity towards cloned human Gonadotropin-releasing hormone receptor expressed in RBL cells was determined by using [125I]-GnRH as radioligand ChEMBL. 15341961
Ki (binding) = 150 nM Binding affinity towards cloned human Gonadotropin-releasing hormone receptor expressed in RBL cells was determined by using [125I]-GnRH as radioligand ChEMBL. 15341961

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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