Detailed information for compound 972514

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 430.534 | Formula: C25H34O6
  • H donors: 2 H acceptors: 4 LogP: 5.55 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/C(=C\CC/C(=C/CCC1=CC(OC1=O)O)/C)/CCC[C@H](/C=C/1\OC(=O)C(=C1O)C)C
  • InChi: 1S/C25H34O6/c1-16(10-6-12-18(3)14-21-23(27)19(4)24(28)30-21)8-5-9-17(2)11-7-13-20-15-22(26)31-25(20)29/h8,11,14-15,18,22,26-27H,5-7,9-10,12-13H2,1-4H3/b16-8+,17-11+,21-14-/t18-,22?/m1/s1
  • InChiKey: FIOHAOSLSHPVIU-GHUWAEOFSA-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
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
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 Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) Get druggable targets OG5_129572 All targets in OG5_129572
Mycobacterium leprae PROBABLE ISOCITRATE LYASE AceA (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
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) 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
Mycobacterium ulcerans isocitrate lyase AceAb 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
Loa Loa (eye worm) solute carrier family 6 member 4 0.0305 0 0.5
Loa Loa (eye worm) serotonin transporter b 0.0305 0 0.5
Mycobacterium ulcerans isocitrate lyase Icl 0.0627 1 0.5
Treponema pallidum sodium- and chloride- dependent transporter 0.0305 0 0.5
Echinococcus granulosus serotonin transporter 0.0305 0 0.5
Onchocerca volvulus 0.0305 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0305 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0305 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0305 0 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0305 0 0.5
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) 0.0627 1 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.0305 0 0.5
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) 0.0627 1 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0305 0 0.5
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) 0.0627 1 0.5
Loa Loa (eye worm) norepinephrine transporter 0.0305 0 0.5
Echinococcus multilocularis serotonin transporter 0.0305 0 0.5
Mycobacterium ulcerans isocitrate lyase AceAb 0.0627 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 12.5 ug ml-1 Inhibition of Candida albicans isocitrate lyase ChEMBL. 18341287
LC50 (functional) > 100 ug ml-1 Cytotoxicity against human K562 cells by MTT assay ChEMBL. 18341287
MIC (functional) > 100 ug ml-1 Antimicrobial activity against Escherichia coli ATCC 11775 ChEMBL. 18341287

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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