Detailed information for compound 1565913

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 372.412 | Formula: C21H24O6
  • H donors: 2 H acceptors: 3 LogP: 4.78 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCc1c(O)ccc(c1O)C(=O)/C=C/c1cc(OC)c(c(c1)OC)OC
  • InChi: 1S/C21H24O6/c1-5-6-14-17(23)10-8-15(20(14)24)16(22)9-7-13-11-18(25-2)21(27-4)19(12-13)26-3/h7-12,23-24H,5-6H2,1-4H3/b9-7+
  • InChiKey: GJZBLTZUSZTJRV-VQHVLOKHSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Plasmodium falciparum acyl-CoA synthetase 0.0017 0.0503 0.5
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.362 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.362 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.362 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.362 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.362 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0.0503 0.5
Entamoeba histolytica hypothetical protein 0.0035 1 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.362 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.362 0.5
Entamoeba histolytica hypothetical protein 0.0035 1 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0503 0.139
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.362 0.5
Entamoeba histolytica hypothetical protein 0.0035 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.362 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 1 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.362 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.362 1
Entamoeba histolytica hypothetical protein 0.0035 1 1
Mycobacterium ulcerans hypothetical protein 0.0023 0.362 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.362 1
Schistosoma mansoni transcription factor LCR-F1 0.0035 1 0.5
Onchocerca volvulus 0.0023 0.362 0.5
Schistosoma mansoni hypothetical protein 0.0035 1 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.362 0.5
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.362 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.362 0.5
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0503 0.5
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.362 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.362 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 14 % Induction of apoptosis in human MCF7 cells at 4.1 uM by annexinV-propidium iodide staining-based flow cytometric analysis (Rvb = 11.1%) ChEMBL. 22177409
GI50 (functional) = 4.1 uM Growth inhibition of human MCF7 cells after 48 hrs by SRB assay ChEMBL. 22177409
GI50 (functional) = 8.3 uM Growth inhibition of human NCI-H460 cells after 48 hrs by SRB assay ChEMBL. 22177409

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

No literature references available for this target.

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