Detailed information for compound 1514865

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 389.712 | Formula: C17H22BrClO3
  • H donors: 0 H acceptors: 1 LogP: 3.73 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/C=C/[C@H]1CC=CC[C@H]([C@H](O1)C[C@@H](OC(=O)C)C=C=CBr)Cl
  • InChi: 1S/C17H22BrClO3/c1-3-7-14-8-4-5-10-16(19)17(22-14)12-15(9-6-11-18)21-13(2)20/h3-5,7,9,11,14-17H,8,10,12H2,1-2H3/b5-4-,7-3+/t6?,14-,15-,16+,17+/m0/s1
  • InChiKey: BUAQGGUCIOVTOG-RWVYZSKESA-N  


Substructure search Similarity search

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
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0531 0.259 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0833 0.6218 0.5949
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0553 0.2857 0.1239
Mycobacterium ulcerans epoxide hydrolase EphA 0.0341 0.0311 0.5
Entamoeba histolytica hypothetical protein 0.0966 0.7808 0.7652
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0553 0.2857 0.2348
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0553 0.2857 0.2348
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0531 0.259 0.2063
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0371 0.0665 0.5
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0553 0.2857 0.2348
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0833 0.6218 0.5949
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0553 0.2857 0.2348
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0371 0.0665 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0651 0.4026 0.3601
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0966 0.7808 0.7652
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0553 0.2857 0.036
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0686 0.4446 0.5
Entamoeba histolytica phosphatidylinositol 4-kinase, putative 0.0531 0.259 0.2063
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0531 0.259 0.0912
Loa Loa (eye worm) phosphatidylinositol 3 0.0966 0.7808 1
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.0531 0.259 0.2063
Loa Loa (eye worm) phosphatidylinositol 3 0.0469 0.1847 0.2365
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0868 0.6639 0.6399
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0371 0.0665 0.5
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0371 0.0665 0.5
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0553 0.2857 0.2348
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0531 0.259 0.2063
Loa Loa (eye worm) hypothetical protein 0.0833 0.6218 0.7964
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0531 0.259 0.0912
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0553 0.2857 0.2348
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0553 0.2857 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0833 0.6218 0.4896
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0531 0.259 0.2063
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0868 0.6639 0.6399
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.1064 0.8989 0.8917
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0531 0.259 0.3318
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0341 0.0311 0.5
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0531 0.259 0.2063

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) > 10 ug ml-1 Antiproliferative activity against human A2780 cells after 48 hrs ChEMBL. 21338119
GI50 (functional) > 10 ug ml-1 Antiproliferative activity against human HBL100 cells after 48 hrs ChEMBL. 21338119
GI50 (functional) > 10 ug ml-1 Antiproliferative activity against human HeLa cells after 48 hrs ChEMBL. 21338119
GI50 (functional) > 10 ug ml-1 Antiproliferative activity against human SW1573 cells after 48 hrs ChEMBL. 21338119
GI50 (functional) > 10 ug ml-1 Antiproliferative activity against human T47D cells after 48 hrs ChEMBL. 21338119
GI50 (functional) > 10 ug ml-1 Antiproliferative activity against human WiDr cells after 48 hrs ChEMBL. 21338119

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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