Detailed information for compound 1752468

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 641.156 | Formula: C27H33ClN4O8S2
  • H donors: 2 H acceptors: 7 LogP: 2.98 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H](N1C[C@@H](C)[C@@H](Oc2c(C1=O)cc(cc2)NS(=O)(=O)c1c(C)noc1C)CN(S(=O)(=O)c1ccc(cc1)Cl)C)C
  • InChi: 1S/C27H33ClN4O8S2/c1-16-13-32(17(2)15-33)27(34)23-12-21(30-41(35,36)26-18(3)29-40-19(26)4)8-11-24(23)39-25(16)14-31(5)42(37,38)22-9-6-20(28)7-10-22/h6-12,16-17,25,30,33H,13-15H2,1-5H3/t16-,17-,25+/m1/s1
  • InChiKey: NTUSSASAJLMJNB-BFIDETRKSA-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
Mus musculus scavenger receptor class B, member 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Lysosome membrane protein 2, putative Get druggable targets OG5_129842 All targets in OG5_129842
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129842 All targets in OG5_129842
Echinococcus multilocularis CD36 class B scavenger receptor Get druggable targets OG5_129842 All targets in OG5_129842
Schistosoma mansoni CD36-like class B scavenger receptor Get druggable targets OG5_129842 All targets in OG5_129842
Echinococcus granulosus CD36 class B scavenger receptor Get druggable targets OG5_129842 All targets in OG5_129842
Echinococcus multilocularis CD36 class B scavenger receptor Get druggable targets OG5_129842 All targets in OG5_129842
Echinococcus granulosus CD36 class B scavenger receptor Get druggable targets OG5_129842 All targets in OG5_129842
Echinococcus multilocularis CD36 class B scavenger receptor Get druggable targets OG5_129842 All targets in OG5_129842
Echinococcus granulosus CD36 class B scavenger receptor Get druggable targets OG5_129842 All targets in OG5_129842
Schistosoma mansoni CD36-like class B scavenger receptor Get druggable targets OG5_129842 All targets in OG5_129842
Echinococcus granulosus CD36 class B scavenger receptor Get druggable targets OG5_129842 All targets in OG5_129842
Schistosoma mansoni scavenger receptor class B type-2 (sr-B2) Get druggable targets OG5_129842 All targets in OG5_129842
Echinococcus granulosus lysosome membrane protein 2 Get druggable targets OG5_129842 All targets in OG5_129842
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129842 All targets in OG5_129842
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129842 All targets in OG5_129842
Echinococcus granulosus CD36 class B scavenger receptor Get druggable targets OG5_129842 All targets in OG5_129842
Brugia malayi CD36 family protein Get druggable targets OG5_129842 All targets in OG5_129842
Schistosoma japonicum Lysosome membrane protein 2, putative Get druggable targets OG5_129842 All targets in OG5_129842
Echinococcus multilocularis lysosome membrane protein 2 Get druggable targets OG5_129842 All targets in OG5_129842
Echinococcus multilocularis CD36 class B scavenger receptor Get druggable targets OG5_129842 All targets in OG5_129842
Echinococcus multilocularis CD36 class B scavenger receptor Get druggable targets OG5_129842 All targets in OG5_129842
Onchocerca volvulus Lysosome membrane protein 2 homolog Get druggable targets OG5_129842 All targets in OG5_129842
Schistosoma japonicum Lysosome membrane protein 2, putative Get druggable targets OG5_129842 All targets in OG5_129842

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
Schistosoma mansoni CD36-like class B scavenger receptor 0.0135 1 1
Onchocerca volvulus Lysosome membrane protein 2 homolog 0.0135 1 1
Schistosoma mansoni CD36-like class B scavenger receptor 0.0135 1 1
Loa Loa (eye worm) hypothetical protein 0.0135 1 1
Echinococcus granulosus lysosome membrane protein 2 0.0135 1 1
Loa Loa (eye worm) hypothetical protein 0.0135 1 1
Schistosoma mansoni scavenger receptor class B type-2 (sr-B2) 0.0135 1 1
Echinococcus granulosus CD36 class B scavenger receptor 0.0135 1 1
Echinococcus multilocularis CD36 class B scavenger receptor 0.0135 1 1
Echinococcus multilocularis CD36 class B scavenger receptor 0.0135 1 1
Echinococcus granulosus CD36 class B scavenger receptor 0.0135 1 1
Echinococcus multilocularis CD36 class B scavenger receptor 0.0135 1 1
Echinococcus granulosus CD36 class B scavenger receptor 0.0135 1 1
Echinococcus multilocularis CD36 class B scavenger receptor 0.0135 1 1
Loa Loa (eye worm) hypothetical protein 0.0135 1 1
Echinococcus multilocularis lysosome membrane protein 2 0.0135 1 1
Echinococcus granulosus CD36 class B scavenger receptor 0.0135 1 1
Echinococcus granulosus CD36 class B scavenger receptor 0.0135 1 1
Echinococcus multilocularis CD36 class B scavenger receptor 0.0135 1 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 0.123 uM PubChem BioAssay. HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_DryPowder_Activity_Set10. (Class of assay: confirmatory) ChEMBL. No reference
AC50 (functional) = 0.158 uM PubChem BioAssay. HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_DryPowder_Activity_Set9. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (binding) = 0.19 uM Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs ChEMBL. 25900219

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.