Detailed information for compound 1526317

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 486.969 | Formula: C27H19ClN2O3S
  • H donors: 1 H acceptors: 3 LogP: 6.75 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)COc1cccc(c1)c1ccccc1c1cc(n(n1)c1ccc(cc1)Cl)c1cccs1
  • InChi: 1S/C27H19ClN2O3S/c28-19-10-12-20(13-11-19)30-25(26-9-4-14-34-26)16-24(29-30)23-8-2-1-7-22(23)18-5-3-6-21(15-18)33-17-27(31)32/h1-16H,17H2,(H,31,32)
  • InChiKey: XMSCKNFCXAUYTR-UHFFFAOYSA-N  


Substructure search Similarity search

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 fatty acid binding protein 4, adipocyte Starlite/ChEMBL References
Homo sapiens fatty acid binding protein 3, muscle and heart Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni fatty acid binding protein Get druggable targets OG5_129604 All targets in OG5_129604
Echinococcus multilocularis fatty acid binding protein FABP2 Get druggable targets OG5_129604 All targets in OG5_129604
Echinococcus granulosus fatty acid binding protein FABP2 Get druggable targets OG5_129604 All targets in OG5_129604
Schistosoma japonicum Fatty acid-binding protein, putative Get druggable targets OG5_129604 All targets in OG5_129604
Echinococcus granulosus fatty acid binding protein, adipocyte Get druggable targets OG5_129604 All targets in OG5_129604
Echinococcus granulosus fatty acid binding protein FABP2 Get druggable targets OG5_129604 All targets in OG5_129604
Echinococcus granulosus fatty acid binding protein FABP2 Get druggable targets OG5_129604 All targets in OG5_129604
Brugia malayi Lipocalin / cytosolic fatty-acid binding protein family protein Get druggable targets OG5_144191 All targets in OG5_144191
Echinococcus multilocularis fatty acid binding protein FABP2 Get druggable targets OG5_129604 All targets in OG5_129604
Schistosoma japonicum ko:K08756 fatty acid-binding protein 7, brain, putative Get druggable targets OG5_129604 All targets in OG5_129604
Loa Loa (eye worm) lipocalin/cytosolic fatty-acid binding protein family protein Get druggable targets OG5_144191 All targets in OG5_144191
Schistosoma mansoni fatty acid binding protein Get druggable targets OG5_129604 All targets in OG5_129604
Echinococcus multilocularis fatty acid binding protein FABP2 Get druggable targets OG5_129604 All targets in OG5_129604
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Lipocalin / cytosolic fatty-acid binding protein family protein fatty acid binding protein 3, muscle and heart 133 aa 135 aa 37.0 %
Brugia malayi Fatty acid-binding protein homolog precursor fatty acid binding protein 4, adipocyte 132 aa 142 aa 24.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni fatty acid binding protein 0.0165 0 0.5
Echinococcus granulosus fatty acid binding protein FABP2 0.0165 0 0.5
Echinococcus granulosus fatty acid binding protein FABP2 0.0165 0 0.5
Echinococcus multilocularis fatty acid binding protein FABP2 0.0165 0 0.5
Loa Loa (eye worm) lipocalin/cytosolic fatty-acid binding protein family protein 0.0671 1 0.5
Schistosoma mansoni fatty acid binding protein 0.0165 0 0.5
Echinococcus multilocularis fatty acid binding protein FABP2 0.0165 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.005 uM Displacement of fluorescent 1-anilinonapthalene 8-sulfonic acid from human a-FABP by fluorescence spectrophotometry ChEMBL. 21481589
Ki (binding) = 4.24 uM Displacement of fluorescent 1-anilinonapthalene 8-sulfonic acid from human h-FABP by fluorescence spectrophotometry ChEMBL. 21481589

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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