Detailed information for compound 412108

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 420.323 | Formula: C18H18BrN3O2S
  • H donors: 2 H acceptors: 2 LogP: 4.22 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@@H](NC(=O)c1cc2c([nH]1)sc(c2)Br)Cc1ccccc1)N(C)C
  • InChi: 1S/C18H18BrN3O2S/c1-22(2)18(24)14(8-11-6-4-3-5-7-11)20-16(23)13-9-12-10-15(19)25-17(12)21-13/h3-7,9-10,14,21H,8H2,1-2H3,(H,20,23)/t14-/m0/s1
  • InChiKey: BFZZYLQHBURUCO-AWEZNQCLSA-N  

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 phosphorylase, glycogen, liver Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus Glycosyl transferase family 35 Get druggable targets OG5_126999 All targets in OG5_126999
Candida albicans glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Schistosoma japonicum ko:K00688 starch phosphorylase [EC2.4.1.1], putative Get druggable targets OG5_126999 All targets in OG5_126999
Cryptosporidium parvum glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Chlamydia trachomatis glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Onchocerca volvulus Glycogen phosphorylase homolog Get druggable targets OG5_126999 All targets in OG5_126999
Loa Loa (eye worm) glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus multilocularis glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Entamoeba histolytica glycogen phosphorylase, putative Get druggable targets OG5_126999 All targets in OG5_126999
Giardia lamblia Glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus granulosus glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus multilocularis Glycosyl transferase, family 35 Get druggable targets OG5_126999 All targets in OG5_126999
Entamoeba histolytica glycogen phosphorylase, putative Get druggable targets OG5_126999 All targets in OG5_126999
Schistosoma mansoni glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Schistosoma japonicum ko:K00688 starch phosphorylase [EC2.4.1.1], putative Get druggable targets OG5_126999 All targets in OG5_126999
Neospora caninum hypothetical protein Get druggable targets OG5_126999 All targets in OG5_126999
Cryptosporidium hominis glycogen phosphorylase 1 Get druggable targets OG5_126999 All targets in OG5_126999
Trichomonas vaginalis glycogen phosphorylase, putative Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus granulosus glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Candida albicans hypothetical protein Get druggable targets OG5_126999 All targets in OG5_126999
Trichomonas vaginalis glycogen phosphorylase, putative Get druggable targets OG5_126999 All targets in OG5_126999
Schistosoma mansoni glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Schistosoma japonicum Glycogen phosphorylase, brain form, putative Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus multilocularis glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Brugia malayi carbohydrate phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999

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 kinesin-5 0.0628 0.1284 0.5
Schistosoma mansoni kinesin eg-5 0.0628 0.1284 0.1476
Toxoplasma gondii kinesin motor domain-containing protein 0.0628 0.1284 0.5
Schistosoma mansoni hypothetical protein 0.4209 0.8699 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0012 0.0008 0.0008
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0056 0.0099 0.5
Loa Loa (eye worm) glycogen phosphorylase 0.013 0.0252 0.1966
Entamoeba histolytica glycogen phosphorylase, putative 0.013 0.0252 0.1294
Chlamydia trachomatis glycogen phosphorylase 0.013 0.0252 0.5
Entamoeba histolytica kinesin, putative 0.0628 0.1284 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0008 0.0064
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.004 0.0066 0.26
Echinococcus multilocularis Glycosyl transferase, family 35 0.013 0.0252 0.0252
Trichomonas vaginalis glycogen phosphorylase, putative 0.013 0.0252 1
Echinococcus granulosus glycogen phosphorylase 0.013 0.0252 0.0252
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.004 0.0066 0.26
Giardia lamblia Kinesin-5 0.0628 0.1284 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0012 0.0008 0.0008
Echinococcus granulosus Glycosyl transferase family 35 0.013 0.0252 0.0252
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0056 0.0099 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0008 0.0009
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0008 0.0009
Schistosoma mansoni glycogen phosphorylase 0.013 0.0252 0.029
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0012 0.0008 0.0064
Loa Loa (eye worm) kinesin-like protein KLP2 0.0628 0.1284 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0043 0.0071 0.0557
Echinococcus granulosus glycogen phosphorylase 0.013 0.0252 0.0252
Schistosoma mansoni voltage-gated potassium channel 0.0047 0.008 0.0092
Loa Loa (eye worm) hypothetical protein 0.0037 0.006 0.0465
Echinococcus multilocularis kinesin family 1 0.4838 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0047 0.008 0.0092
Echinococcus multilocularis voltage gated potassium channel 0.0012 0.0008 0.0008
Echinococcus multilocularis glycogen phosphorylase 0.013 0.0252 0.0252
Echinococcus multilocularis glycogen phosphorylase 0.013 0.0252 0.0252
Schistosoma mansoni glycogen phosphorylase 0.0056 0.0099 0.0114
Brugia malayi Kinesin motor domain containing protein 0.0628 0.1284 1
Echinococcus granulosus voltage gated potassium channel 0.0012 0.0008 0.0008
Trichomonas vaginalis glycogen phosphorylase, putative 0.013 0.0252 1
Brugia malayi carbohydrate phosphorylase 0.013 0.0252 0.1966
Schistosoma mansoni glycogen phosphorylase 0.013 0.0252 0.029
Plasmodium vivax kinesin-5 0.0628 0.1284 0.5
Onchocerca volvulus Glycogen phosphorylase homolog 0.013 0.0252 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0043 0.0071 0.0557
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0043 0.0071 0.0071
Entamoeba histolytica glycogen phosphorylase, putative 0.013 0.0252 0.1294
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0043 0.0071 0.0071

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 31 nM Inhibition of recombinant human liver GPa by multienzyme coupled assay ChEMBL. 16945526
IC50 (binding) = 31 nM Inhibition of recombinant human liver GPa by multienzyme coupled assay ChEMBL. 16945526
IC50 (functional) = 1.6 uM Inhibition of glucose output in glucagon challenged rat hepatocytes ChEMBL. 16945526

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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