Detailed information for compound 314096

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 397.472 | Formula: C24H23N5O
  • H donors: 0 H acceptors: 4 LogP: 4.35 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccnc(c1)COc1nn2c(nnc2c2c1C1CCC2CC1)c1ccccc1
  • InChi: 1S/C24H23N5O/c1-15-11-12-25-19(13-15)14-30-24-21-17-9-7-16(8-10-17)20(21)23-27-26-22(29(23)28-24)18-5-3-2-4-6-18/h2-6,11-13,16-17H,7-10,14H2,1H3
  • InChiKey: RAKFHCHZUYRJKQ-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 gamma-aminobutyric acid (GABA) A receptor, gamma 2 Starlite/ChEMBL References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, alpha 2 Starlite/ChEMBL References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, beta 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131775 All targets in OG5_131775
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129441 All targets in OG5_129441
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor Get druggable targets OG5_129441 All targets in OG5_129441
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129441 All targets in OG5_129441

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein gamma-aminobutyric acid (GABA) A receptor, gamma 2 467 aa 449 aa 27.6 %
Brugia malayi excitatory GABA receptor EXP-1A gamma-aminobutyric acid (GABA) A receptor, beta 3 473 aa 441 aa 29.9 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein gamma-aminobutyric acid (GABA) A receptor, alpha 2 451 aa 393 aa 25.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus Glycosyl transferase family 35 0.1685 1 0.5
Echinococcus granulosus glycogen phosphorylase 0.1685 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0416 0.1332 0.1332
Loa Loa (eye worm) glycogen phosphorylase 0.1685 1 1
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0729 0.347 0.5
Trichomonas vaginalis glycogen phosphorylase, putative 0.1685 1 0.5
Echinococcus multilocularis Glycosyl transferase, family 35 0.1685 1 0.5
Schistosoma mansoni glycogen phosphorylase 0.1685 1 1
Echinococcus granulosus glycogen phosphorylase 0.1685 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0241 0.0142 0.0142
Echinococcus multilocularis glycogen phosphorylase 0.1685 1 0.5
Trichomonas vaginalis glycogen phosphorylase, putative 0.1685 1 0.5
Echinococcus multilocularis glycogen phosphorylase 0.1685 1 0.5
Chlamydia trachomatis glycogen phosphorylase 0.1685 1 0.5
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0729 0.347 0.5
Entamoeba histolytica glycogen phosphorylase, putative 0.1685 1 1
Giardia lamblia Glycogen phosphorylase 0.1685 1 0.5
Entamoeba histolytica glycogen phosphorylase, putative 0.1685 1 1
Onchocerca volvulus Glycogen phosphorylase homolog 0.1685 1 0.5
Schistosoma mansoni glycogen phosphorylase 0.1685 1 1

Activities

Activity type Activity value Assay description Source Reference
Efficacy (binding) = 33 % Efficacy of the compound was measured as modulation of the current in response to GABA at hGABA alpha3-beta3-gamma2 receptor expressed in Xenopus oocytes ChEMBL. 15743180
Efficacy (binding) = 33 % Efficacy of the compound was measured as modulation of the current in response to GABA at hGABA alpha3-beta3-gamma2 receptor expressed in Xenopus oocytes ChEMBL. 15743180
Efficacy (binding) = 41 % Efficacy of the compound was measured as modulation of the current in response to GABA at hGABA alpha1-beta3-gamma2 receptor expressed in Xenopus oocytes ChEMBL. 15743180
Efficacy (binding) = 41 % Efficacy of the compound was measured as modulation of the current in response to GABA at hGABA alpha1-beta3-gamma2 receptor expressed in Xenopus oocytes ChEMBL. 15743180
Ki (binding) = 2 nM Inhibition of [3H]-Ro-15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha5-beta3-gamma2 subtype expressed in L (tk-) cells ChEMBL. 15743180
Ki (binding) = 2 nM Inhibition of [3H]-Ro-15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha5-beta3-gamma2 subtype expressed in L (tk-) cells ChEMBL. 15743180
Ki (binding) = 18 nM Inhibition of [3H]-Ro-15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha3-beta3-gamma2 subtype expressed in L (tk-) cells ChEMBL. 15743180
Ki (binding) = 18 nM Inhibition of [3H]-Ro-15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha3-beta3-gamma2 subtype expressed in L (tk-) cells ChEMBL. 15743180
Ki (binding) = 19 nM Inhibition of [3H]-Ro-15-1788 binding to recombinant human gamma-aminobutyric acid A receptor alpha2-beta3-gamma2 subtype expressed in L (tk-) cells ChEMBL. 15743180
Ki (binding) = 19 nM Inhibition of [3H]-Ro-15-1788 binding to recombinant human gamma-aminobutyric acid A receptor alpha2-beta3-gamma2 subtype expressed in L (tk-) cells ChEMBL. 15743180
Ki (binding) = 93 nM Inhibition of [3H]-Ro-15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha1-beta3-gamma2 subtype expressed in L (tk-) cells ChEMBL. 15743180
Ki (binding) = 93 nM Inhibition of [3H]-Ro-15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha1-beta3-gamma2 subtype expressed in L (tk-) cells ChEMBL. 15743180

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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