Detailed information for compound 203165

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 295.336 | Formula: C17H17N3O2
  • H donors: 1 H acceptors: 3 LogP: 3.34 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)n1nc2c(c1O)cnc1c2CCCC1
  • InChi: 1S/C17H17N3O2/c1-22-12-8-6-11(7-9-12)20-17(21)14-10-18-15-5-3-2-4-13(15)16(14)19-20/h6-10,21H,2-5H2,1H3
  • InChiKey: VQOOIUSVMMFXEJ-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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, beta 3 Starlite/ChEMBL References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, gamma 2 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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0226 0.0052 0.0052
Loa Loa (eye worm) leukotriene A4 hydrolase 0.2882 1 1
Brugia malayi hypothetical protein 0.1325 0.4168 1
Loa Loa (eye worm) hypothetical protein 0.04 0.0705 0.0705
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.2882 1 0.5
Echinococcus multilocularis leukotriene A 4 hydrolase 0.2882 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Efficacy (binding) 0 % Efficacy against human GABA-A receptor alpha1-beta3-gamma2 subunits expressed in L(tk-) cells by whole-cell patch-clamp (No data) ChEMBL. 15177449
Efficacy (binding) 0 % Efficacy against human GABA-A receptor alpha3-beta3-gamma2 subunits expressed in L(tk-) cells by whole-cell patch-clamp (No data) ChEMBL. 15177449
Efficacy (binding) = 15 % Efficacy was determined against gamma-aminobutyric acid A receptor, alpha 1 expressed in Xenopus oocytes ChEMBL. 15177449
Efficacy (binding) = 15 % Efficacy was determined against gamma-aminobutyric acid A receptor, alpha 1 expressed in Xenopus oocytes ChEMBL. 15177449
Efficacy (binding) = 55 % Efficacy was determined against Gamma-aminobutyric acid A receptor, alpha 3 expressed in Xenopus oocytes ChEMBL. 15177449
Efficacy (binding) = 55 % Efficacy was determined against Gamma-aminobutyric acid A receptor, alpha 3 expressed in Xenopus oocytes ChEMBL. 15177449
Ki (binding) = 0.31 nM In vitro binding affinity against gamma-aminobutyric acid A receptor, alpha 1 expressed in L(tk) cells by displacement of [3H]-Ro-15-1788 ChEMBL. 15177449
Ki (binding) = 0.31 nM In vitro binding affinity against gamma-aminobutyric acid A receptor, alpha 1 expressed in L(tk) cells by displacement of [3H]-Ro-15-1788 ChEMBL. 15177449
Ki (binding) = 0.61 nM In vitro binding affinity against Gamma-aminobutyric acid A receptor, alpha 3 expressed in L(tk) cells by displacement of [3H]-Ro-15-1788 ChEMBL. 15177449
Ki (binding) = 0.61 nM In vitro binding affinity against Gamma-aminobutyric acid A receptor, alpha 3 expressed in L(tk) cells by displacement of [3H]-Ro-15-1788 ChEMBL. 15177449

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.