Detailed information for compound 448633

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 486.579 | Formula: C24H23FN2O4S2
  • H donors: 1 H acceptors: 4 LogP: 3.81 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCCCCN1C(=S)SC(C1=O)C1c2ccccc2N(C1=O)Cc1ccc(cc1)F
  • InChi: 1S/C24H23FN2O4S2/c25-16-11-9-15(10-12-16)14-27-18-7-4-3-6-17(18)20(22(27)30)21-23(31)26(24(32)33-21)13-5-1-2-8-19(28)29/h3-4,6-7,9-12,20-21H,1-2,5,8,13-14H2,(H,28,29)
  • InChiKey: SNAJDYQXEQRHSJ-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
Ovis aries Serotonin N-acetyltransferase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans one of two potential N-acetyl tranferases (GNAT family) similar to S. cerevisiae PAA1 (YDR071C) putative polyamine acetyltransfe Get druggable targets OG5_130887 All targets in OG5_130887
Candida albicans one of two potential N-acetyl tranferases (GNAT family) similar to S. cerevisiae PAA1 (YDR071C) putative polyamine acetyltransfe Get druggable targets OG5_130887 All targets in OG5_130887
Candida albicans one of two potential N-acetyl tranferases (GNAT family) similar to S. cerevisiae PAA1 (YDR071C) putative polyamine acetyltransfe Get druggable targets OG5_130887 All targets in OG5_130887

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 CMGC family protein kinase 0.0437 0.5 0.5
Onchocerca volvulus 0.0437 0.5 0.5
Giardia lamblia Kinase, CDC7 0.0437 0.5 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0437 0.5 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0437 0.5 0.5
Loa Loa (eye worm) CDC7 protein kinase 0.0437 0.5 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0437 0.5 0.5
Echinococcus granulosus CDC7 cell division cycle 7 0.0437 0.5 0.5
Onchocerca volvulus 0.0437 0.5 0.5
Echinococcus multilocularis CDC7 cell division cycle 7 0.0437 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of PCAF HAT at 50 uM ChEMBL. 17924613
Activity (ADMET) 0 Toxicity in rat pinealocytes ChEMBL. 17924613
Activity (binding) 0 Inhibition of PCAF HAT at 50 uM ChEMBL. 17924613
IC50 (binding) = 11.1 uM Inhibition of ovine AANAT by TLC-based radioactive assay ChEMBL. 17924613
IC50 (binding) = 11.1 uM Inhibition of ovine AANAT by TLC-based radioactive assay ChEMBL. 17924613
IC50 (binding) = 45.2 uM Inhibition of ovine AANAT by spectrophotometric assay ChEMBL. 17924613
IC50 (binding) = 45.2 uM Inhibition of ovine AANAT by spectrophotometric assay ChEMBL. 17924613
IC50 (functional) = 100 uM Inhibition of melatonin biosynthesis in rat pinealocytes ChEMBL. 17924613
Inhibition (binding) = 66 % Inhibition of ovine AANAT at 100 uM in presence of Triton X-100 by spectrophotometric assay ChEMBL. 17924613
Inhibition (binding) = 66 % Inhibition of ovine AANAT at 100 uM in presence of Triton X-100 by spectrophotometric assay ChEMBL. 17924613
Inhibition (binding) = 74 % Inhibition of ovine AANAT at 100 uM by alphaKD-coupled spectrophotometric assay ChEMBL. 17924613
Inhibition (binding) = 74 % Inhibition of ovine AANAT at 100 uM by alphaKD-coupled spectrophotometric assay ChEMBL. 17924613
Inhibition (binding) = 81 % Inhibition of ovine AANAT at 100 uM by spectrophotometric assay ChEMBL. 17924613
Inhibition (binding) = 81 % Inhibition of ovine AANAT at 100 uM by spectrophotometric assay ChEMBL. 17924613
Inhibition (binding) = 98 % Inhibition of ovine AANAT at 100 uM by TLC-based radioactive assay ChEMBL. 17924613
Inhibition (binding) = 98 % Inhibition of ovine AANAT at 100 uM by TLC-based radioactive assay ChEMBL. 17924613

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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