Detailed information for compound 313964

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 453.536 | Formula: C27H27N5O2
  • H donors: 0 H acceptors: 4 LogP: 4.87 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1CC(C1)Oc1cccnc1COc1nn2c(nnc2c2c1C1CCC2CC1)c1ccccc1
  • InChi: 1S/C27H27N5O2/c1-2-6-19(7-3-1)25-29-30-26-23-17-11-13-18(14-12-17)24(23)27(31-32(25)26)33-16-21-22(10-5-15-28-21)34-20-8-4-9-20/h1-3,5-7,10,15,17-18,20H,4,8-9,11-14,16H2
  • InChiKey: MVRQEXCODUMJFZ-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, beta 3 Starlite/ChEMBL References
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, alpha 2 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
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
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

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, alpha 2 451 aa 393 aa 25.9 %
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
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0954 1 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0954 1 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0954 1 0.5
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0898 0.9228 0.5
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0954 1 0.5
Onchocerca volvulus Putative GMP reductase 0.0397 0.2401 0.5
Trypanosoma brucei GMP reductase 0.0954 1 0.5
Trypanosoma cruzi GMP reductase 0.0954 1 0.5
Leishmania major guanosine monophosphate reductase 0.0954 1 0.5
Trypanosoma cruzi GMP reductase 0.0954 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0241 0.0284 0.0284
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0954 1 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0954 1 0.5
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0397 0.2401 0.2179
Loa Loa (eye worm) IMP dehydrogenase 1 0.0954 1 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0954 1 0.5
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0954 1 1
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0898 0.9228 0.8869
Leishmania major inosine-5-monophosphate dehydrogenase 0.0954 1 0.5
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0954 1 1
Loa Loa (eye worm) hypothetical protein 0.0416 0.2659 0.2659
Brugia malayi GMP reductase 0.0397 0.2401 0.2179
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0954 1 0.5
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0954 1 0.5
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0397 0.2401 0.2179
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0501 0.3824 0.0954
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0898 0.9228 0.5
Toxoplasma gondii IMP dehydrogenas 0.0954 1 0.5
Loa Loa (eye worm) GMP reductase 0.0397 0.2401 0.2401

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 4.2 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) = 4.2 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) = 32 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) = 32 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) = 38 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) = 38 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) = 43 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) = 43 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

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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