Detailed information for compound 1651056

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 401.34 | Formula: C21H25BrN2O
  • H donors: 0 H acceptors: 1 LogP: 6.82 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(c1)C)Cc1n2cc(Br)cc(c2nc1C(C)(C)C)C
  • InChi: 1S/C21H25BrN2O/c1-13-10-17(25-6)8-7-15(13)11-18-19(21(3,4)5)23-20-14(2)9-16(22)12-24(18)20/h7-10,12H,11H2,1-6H3
  • InChiKey: POEUTIQNUQHJNT-UHFFFAOYSA-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
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens Rap guanine nucleotide exchange factor (GEF) 3 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog Get druggable targets OG5_131726 All targets in OG5_131726
Brugia malayi N-terminal motif family protein Get druggable targets OG5_131726 All targets in OG5_131726
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131726 All targets in OG5_131726
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
Schistosoma mansoni dep domain containing protein 0.0011 0.0164 0.0217
Leishmania major protein kinase, putative 0.0051 0.2065 1
Onchocerca volvulus 0.0011 0.0164 0.0146
Echinococcus granulosus leucine rich repeat serine:threonine protein 0.0117 0.5187 0.5215
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0011 0.0164 0.0146
Giardia lamblia Kinase, STE STE20 0.0051 0.2065 0.5
Plasmodium falciparum protein kinase, putative 0.0099 0.4362 1
Entamoeba histolytica serine/threonine-protein kinase 3, putative 0.0051 0.2065 0.4713
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.0011 0.0164 0.0146
Brugia malayi regulator of G-protein signaling egl-10 0.0011 0.0164 0.0146
Trichomonas vaginalis STE family protein kinase 0.0099 0.4362 1
Loa Loa (eye worm) STE/STE20/YSK protein kinase 0.0099 0.4362 0.4352
Brugia malayi hypothetical protein 0.0011 0.0164 0.0146
Schistosoma mansoni dishevelled 0.0011 0.0164 0.0217
Schistosoma mansoni dishevelled 0.0011 0.0164 0.0217
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0011 0.0164 0.0146
Echinococcus multilocularis serine threonine protein kinase 0.0099 0.4362 0.4384
Schistosoma mansoni z-protein (S1r protein) 0.0011 0.0164 0.0217
Echinococcus multilocularis myosin iiia 0.0051 0.2065 0.2066
Schistosoma mansoni ste20-related kinase 0.0167 0.7568 1
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0011 0.0164 0.0147
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1099 0.5281
Echinococcus multilocularis serine:threonine protein kinase 3 0.0216 0.9929 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.0303 0.0287
Brugia malayi STE20-like kinase MST 0.0216 0.9929 0.9928
Loa Loa (eye worm) hypothetical protein 0.0218 1 1
Trichomonas vaginalis STE family protein kinase 0.0051 0.2065 0.4713
Loa Loa (eye worm) hypothetical protein 0.0011 0.0164 0.0146
Echinococcus multilocularis segment polarity protein dishevelled 0.0011 0.0164 0.0147
Brugia malayi hypothetical protein 0.002 0.0587 0.0571
Loa Loa (eye worm) TKL/LRRK protein kinase 0.0116 0.515 0.5141
Echinococcus granulosus serine threonine protein kinase 0.0099 0.4362 0.4384
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0011 0.0164 0.0217
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0218 1 1
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0008 0.0018 0.0023
Loa Loa (eye worm) hypothetical protein 0.0011 0.0164 0.0146
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative 0.0051 0.2065 1
Echinococcus granulosus segment polarity protein dishevelled 0.0011 0.0164 0.0147
Plasmodium vivax serine/threonine-specific protein kinase, putative 0.0099 0.4362 1
Schistosoma mansoni hypothetical protein 0.0014 0.0303 0.04
Echinococcus multilocularis segment polarity protein dishevelled 0.0011 0.0164 0.0147
Schistosoma mansoni guanine-nucleotide-exchange-factor 0.0008 0.0018 0.0023
Echinococcus granulosus regulator of G protein signaling 7 0.0011 0.0164 0.0147
Echinococcus granulosus regulator of G protein signaling 7 0.0011 0.0164 0.0147
Brugia malayi DIX domain containing protein 0.0011 0.0164 0.0146
Echinococcus multilocularis regulator of G protein signaling 7 0.0011 0.0164 0.0147
Brugia malayi hypothetical protein 0.003 0.1099 0.1083
Echinococcus multilocularis leucine rich repeat serine:threonine protein 0.0116 0.515 0.5178
Trichomonas vaginalis STE family protein kinase 0.0099 0.4362 1
Brugia malayi Protein kinase domain containing protein 0.0116 0.515 0.5141
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0011 0.0164 0.0146
Brugia malayi hypothetical protein 0.0011 0.0164 0.0146
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.1099 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0164 0.0146
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1099 0.5281
Echinococcus granulosus serine:threonine protein kinase 3 0.0216 0.9929 1
Entamoeba histolytica serine/threonine protein kinase STE20, putative 0.0051 0.2065 0.4713
Echinococcus granulosus segment polarity protein dishevelled 0.0011 0.0164 0.0147
Schistosoma mansoni serine/threonine protein kinase 0.0099 0.4362 0.5765
Schistosoma mansoni regulator of G protein signaling 0.0011 0.0164 0.0217
Echinococcus granulosus Pleckstrin G protein interacting region 0.0011 0.0164 0.0147
Loa Loa (eye worm) DIX domain-containing protein 0.0011 0.0164 0.0146
Schistosoma mansoni ras GTP exchange factor 0.0008 0.0018 0.0023
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.0303 0.0287
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative 0.0051 0.2065 1
Echinococcus multilocularis regulator of G protein signaling 7 0.0011 0.0164 0.0147
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0008 0.0018 0.0023
Trypanosoma brucei STE20-like serine/threonine-protein kinase 1, putative 0.0051 0.2065 1
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0008 0.0018 0.0023
Entamoeba histolytica protein kinase, putative 0.0099 0.4362 1
Loa Loa (eye worm) STE/STE20/MST protein kinase 0.0216 0.9929 0.9928
Loa Loa (eye worm) hypothetical protein 0.003 0.1099 0.1083

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 52.68 uM PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) > 66 uM PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference

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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