Detailed information for compound 1466895

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 486.64 | Formula: C29H42O6
  • H donors: 3 H acceptors: 6 LogP: 5.01 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C(=C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C(=O)C1=C2C(=O)C[C@@H]2[C@]1(C)CC[C@H]([C@H]2C)O)C)C(=O)O
  • InChi: 1S/C29H42O6/c1-14(16(3)27(34)35)7-8-15(2)18-9-10-19-23-22(31)13-20-17(4)21(30)11-12-28(20,5)24(23)25(32)26(33)29(18,19)6/h15-21,26,30,33H,1,7-13H2,2-6H3,(H,34,35)/t15-,16?,17+,18-,19+,20+,21-,26+,28+,29-/m1/s1
  • InChiKey: LVFHKUZOQUATIE-NIQDNRFFSA-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
Mus musculus nitric oxide synthase 2, inducible Starlite/ChEMBL References

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
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0078 1 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0078 1 1
Treponema pallidum ATP-dependent RNA helicase 0.0078 1 0.5
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0078 1 0.5
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0078 1 1
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0078 1 0.5
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0078 1 1
Leishmania major eukaryotic initiation factor 4a, putative 0.0078 1 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0078 1 1
Plasmodium falciparum eukaryotic initiation factor 4A 0.0078 1 1
Echinococcus granulosus eukaryotic initiation factor 4A 0.0078 1 1
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0078 1 1
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0078 1 1
Leishmania major eukaryotic initiation factor 4a, putative 0.0078 1 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0078 1 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0078 1 1
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0078 1 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0078 1 1
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0078 1 0.5
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0078 1 0.5
Plasmodium vivax RNA helicase-1, putative 0.0078 1 1
Loa Loa (eye worm) hypothetical protein 0.0078 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0032 0 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0078 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 15.5 uM Cytotoxicity against human KB cells after 3 days by sulforhodamine B assay ChEMBL. 21028898
ED50 (functional) > 20 ug ml-1 Cytotoxicity against human DaOY cells after 3 days by MTT assay ChEMBL. 21115251
ED50 (functional) > 20 ug ml-1 Cytotoxicity against human Hep2 cells after 3 days by MTT assay ChEMBL. 21115251
ED50 (functional) > 20 ug ml-1 Cytotoxicity against human MCF7 cells after 3 days by MTT assay ChEMBL. 21115251
ED50 (functional) > 20 ug ml-1 Cytotoxicity against human HeLa cells after 3 days by MTT assay ChEMBL. 21115251
IC50 (functional) = 5.4 ug ml-1 Cytotoxicity against mouse P388 cells after 72 hrs ChEMBL. 8594142
IC50 (binding) = 16.2 uM Inhibition of iNOS in mouse BV2 microglial cells assessed as NO production ChEMBL. 21115251
IC50 (functional) = 16.2 uM Antiinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-induced iNOS-dependent nitrite production after 24 hrs by Griess method ChEMBL. 21028898
IC50 (functional) = 40.3 uM Antiinflammatory activity in mouse BV2 cells assessed as inhibition of NOX-dependent ROS production up to 50 uM ChEMBL. 21028898
Inhibition (functional) Immunosuppressive activity in DNFB-sensitized mouse assessed as inhibition of contact hypersensitivity response by measuring decrease in thickness of ear measured after 6 days ChEMBL. 26338360
Inhibition (functional) Immunosuppressive activity in DNFB-sensitized mouse assessed as decrease in T(CD3+) cells in ear by immunohistochemical analysis ChEMBL. 26338360

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 21028898
Homo sapiens ChEMBL23 21028898

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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