Detailed information for compound 1262409

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 444.589 | Formula: C22H25FN4OS2
  • H donors: 1 H acceptors: 3 LogP: 3.64 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(nc1)CNCC1(F)CCN(CC1)C(=O)c1ccc(s1)c1csc(n1)C
  • InChi: 1S/C22H25FN4OS2/c1-15-3-4-17(25-11-15)12-24-14-22(23)7-9-27(10-8-22)21(28)20-6-5-19(30-20)18-13-29-16(2)26-18/h3-6,11,13,24H,7-10,12,14H2,1-2H3
  • InChiKey: DRXUYHDTHVXOPG-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
Entamoeba histolytica hypothetical protein 0.0037 0.207 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.4105 0.4105
Schistosoma mansoni tar DNA-binding protein 0.0064 0.4105 1
Brugia malayi RNA binding protein 0.0064 0.4105 0.4105
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.207 0.207
Entamoeba histolytica hypothetical protein 0.0037 0.207 0.5
Echinococcus granulosus tar DNA binding protein 0.0064 0.4105 0.4105
Loa Loa (eye worm) RNA binding protein 0.0064 0.4105 0.4105
Brugia malayi hypothetical protein 0.0037 0.207 0.207
Brugia malayi TAR-binding protein 0.0064 0.4105 0.4105
Entamoeba histolytica hypothetical protein 0.0037 0.207 0.5
Echinococcus multilocularis muscleblind protein 0.0145 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.3772 0.5
Entamoeba histolytica hypothetical protein 0.0037 0.207 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.8271 0.8271
Echinococcus multilocularis muscleblind protein 1 0.0145 1 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.4105 1
Loa Loa (eye worm) hypothetical protein 0.0145 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.8271 0.8271
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.4105 0.4105
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.3772 0.9189
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.3772 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 0.4105 1
Echinococcus granulosus muscleblind protein 0.0145 1 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.3772 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.3772 0.9189
Schistosoma mansoni hypothetical protein 0.0037 0.207 0.5043
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.3772 0.3772
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.207 0.207
Brugia malayi MH2 domain containing protein 0.0121 0.8271 0.8271
Schistosoma mansoni tar DNA-binding protein 0.0064 0.4105 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.3772 0.5
Loa Loa (eye worm) TAR-binding protein 0.0064 0.4105 0.4105
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.207 0.5043
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.3772 0.3772
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.3772 0.5
Echinococcus multilocularis tar DNA binding protein 0.0064 0.4105 0.4105
Loa Loa (eye worm) hypothetical protein 0.0145 1 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.4105 1
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.3772 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding ChEMBL. 20860381
Emax (functional) Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding relative to serotonin ChEMBL. 20860381

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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