Detailed information for compound 352636

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 338.447 | Formula: C20H26N4O
  • H donors: 1 H acceptors: 2 LogP: 4.15 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)n1c(C)c2c(c1C)c(nnc2C)NC(C)C
  • InChi: 1S/C20H26N4O/c1-7-25-17-10-8-16(9-11-17)24-14(5)18-13(4)22-23-20(21-12(2)3)19(18)15(24)6/h8-12H,7H2,1-6H3,(H,21,23)
  • InChiKey: WMUADEQBFILJII-UHFFFAOYSA-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 calcium channel, voltage-dependent, alpha 2/delta subunit 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus voltage dependent calcium channel subunit Get druggable targets OG5_133164 All targets in OG5_133164
Echinococcus multilocularis voltage dependent calcium channel subunit Get druggable targets OG5_133164 All targets in OG5_133164

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cache domain containing protein calcium channel, voltage-dependent, alpha 2/delta subunit 1 1091 aa 1161 aa 23.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0089 0.125 0.3322
Brugia malayi Protein kinase domain containing protein 0.0067 0.0706 0.5421
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0098 0.1453 0.3801
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0039 0 0.5
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0067 0.0706 1
Entamoeba histolytica hypothetical protein 0.0067 0.0706 0.5
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0067 0.0706 0.1877
Schistosoma mansoni hypothetical protein 0.0104 0.1617 0.423
Echinococcus multilocularis dual specificity 0.0067 0.0706 0.0706
Loa Loa (eye worm) hypothetical protein 0.0066 0.0681 0.1809
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0067 0.0706 1
Entamoeba histolytica protein kinase, putative 0.0067 0.0706 0.5
Entamoeba histolytica protein kinase, putative 0.0067 0.0706 0.5
Echinococcus granulosus cyclin dependent kinase 5 activator 1 0.0191 0.3762 0.3762
Brugia malayi Cache domain containing protein 0.0089 0.125 0.9595
Loa Loa (eye worm) hypothetical protein 0.0191 0.3762 1
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0193 0.3823 1
Trichomonas vaginalis CMGC family protein kinase 0.0039 0 0.5
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0067 0.0706 1
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0202 0.4027 0.4027
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.0191 0.3762 0.3762
Schistosoma mansoni serine-rich repeat protein 0.0104 0.1617 0.423
Brugia malayi hypothetical protein 0.0091 0.1302 1
Trichomonas vaginalis CMGC family protein kinase 0.0039 0 0.5
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0443 1 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0681 0.1809
Entamoeba histolytica protein kinase domain containing protein 0.0067 0.0706 0.5
Echinococcus granulosus voltage dependent calcium channel subunit 0.0202 0.4027 0.4027
Trichomonas vaginalis CMGC family protein kinase 0.0039 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0091 0.1302 0.3462
Loa Loa (eye worm) hypothetical protein 0.0091 0.1302 0.3462
Schistosoma mansoni serine/threonine protein kinase 0.0067 0.0706 0.1847
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.0191 0.3762 0.984
Giardia lamblia Kinase, CMGC MAPK 0.0039 0 0.5
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0067 0.0706 1
Trichomonas vaginalis CMGC family protein kinase 0.0039 0 0.5
Echinococcus granulosus dual specificity 0.0067 0.0706 0.0706

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 67 nM [3H]Gabapentin binding in human A710 membrane expressing alpha2delta subunit of calcium channel ChEMBL. 16321528
IC50 (binding) = 67 nM [3H]Gabapentin binding in human A710 membrane expressing alpha2delta subunit of calcium channel ChEMBL. 16321528

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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