Detailed information for compound 1779096

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 746.034 | Formula: C26H18Br4O6
  • H donors: 2 H acceptors: 3 LogP: 7.24 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)/C=C/1\OC(=O)C(=C1c1cc(Br)c(c(c1)Br)O)[C@H](c1cc(Br)c(c(c1)Br)OC)O
  • InChi: 1S/C26H18Br4O6/c1-34-15-5-3-12(4-6-15)7-20-21(13-8-16(27)24(32)17(28)9-13)22(26(33)36-20)23(31)14-10-18(29)25(35-2)19(30)11-14/h3-11,23,31-32H,1-2H3/b20-7-/t23-/m0/s1
  • InChiKey: PFYWKGUTCUHXDB-QVARGSHZSA-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
Candida albicans isocitrate lyase capable of functionally substituting for S. cerevisiae ICL1 (YER065C) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae PROBABLE ISOCITRATE LYASE AceA (ISOCITRASE) (ISOCITRATASE) (ICL) Get druggable targets OG5_129572 All targets in OG5_129572
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) Get druggable targets OG5_129572 All targets in OG5_129572
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) Get druggable targets OG5_129572 All targets in OG5_129572
Candida albicans isocitrate lyase capable of functionally substituting for S. cerevisiae ICL1 (YER065C) Get druggable targets OG5_129572 All targets in OG5_129572
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) Get druggable targets OG5_129572 All targets in OG5_129572
Mycobacterium ulcerans isocitrate lyase AceAb Get druggable targets OG5_129572 All targets in OG5_129572
Candida albicans isocitrate lyase capable of functionally substituting for S. cerevisiae ICL1 (YER065C) Get druggable targets OG5_129572 All targets in OG5_129572
Mycobacterium ulcerans isocitrate lyase Icl Get druggable targets OG5_129572 All targets in OG5_129572

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
Mycobacterium ulcerans isocitrate lyase Icl 0.0627 1 0.5
Mycobacterium ulcerans isocitrate lyase AceAb 0.0627 1 0.5
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0161 0 0.5
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) 0.0627 1 0.5
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) 0.0627 1 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0161 0 0.5
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) 0.0627 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 17.16 uM Inhibition of recombinant Candida albicans ATCC 10231 ICL using phenylhydrazine and isocitrate as substrate assessed as formation of glyoxylate phenylhydrazone after 30 mins by spectrophotometric analysis ChEMBL. 23747224
MIC (functional) = 50 ug ml-1 Antifungal activity against Candida albicans SC5314 assessed as growth inhibition after 48 hrs in presence of 2% potassium acetate ChEMBL. 23747224
MIC (functional) > 200 ug ml-1 Antifungal activity against Candida albicans SC5314 assessed as growth inhibition after 48 hrs in presence of 2% glucose ChEMBL. 23747224

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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