Detailed information for compound 1793583

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 418.284 | Formula: C19H20BrN3O3
  • H donors: 0 H acceptors: 3 LogP: 3.12 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc2c(c1)C(=O)N1CCC[C@H]1c1n2cnc1C(=O)OC(C)(C)C
  • InChi: 1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-14-5-4-8-22(14)17(24)12-9-11(20)6-7-13(12)23(16)10-21-15/h6-7,9-10,14H,4-5,8H2,1-3H3/t14-/m0/s1
  • InChiKey: GTRFGCMGMHCDPF-AWEZNQCLSA-N  


Substructure search Similarity search

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, alpha 2 Starlite/ChEMBL No references
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, beta 3 Starlite/ChEMBL No references
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, gamma 2 Starlite/ChEMBL No 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_129441 All targets in OG5_129441
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131775 All targets in OG5_131775
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 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 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
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.1373 1 1
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0244 0.1342 0.618
Trichomonas vaginalis aldehyde oxidase, putative 0.0518 0.3444 0.5
Plasmodium vivax multidomain scavenger receptor, putative 0.01 0.0231 0.5
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (medium chain) 0.0175 0.081 0.5229
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0595 0.4036 0.3894
Onchocerca volvulus 0.01 0.0231 0.5
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0241 0.1319 1
Onchocerca volvulus 0.01 0.0231 0.5
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.0099 0.0227 0.0568
Mycobacterium ulcerans carbon monoxide dehydrogenase 0.0343 0.2101 1
Mycobacterium ulcerans carbon monoxyde dehydrogenase medium chain CoxM 0.0175 0.081 0.3502
Treponema pallidum quinoline 2-oxidoreductase 0.0082 0.0099 0.8682
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0518 0.3444 0.5
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 0.0244 0.1342 1
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0518 0.3444 0.5
Loa Loa (eye worm) hypothetical protein 0.0241 0.1319 0.4485
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 0.0244 0.1342 0.618
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0595 0.4036 0.3894
Treponema pallidum hypothetical protein 0.0084 0.0114 1
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxM_2 0.0175 0.081 0.3502
Toxoplasma gondii MAPEG family protein 0.1373 1 0.5
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0154 0.0646 0.2678
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.0099 0.0227 0.0568
Schistosoma mansoni microsomal glutathione s-transferase 0.1373 1 1
Plasmodium falciparum LCCL domain-containing protein 0.01 0.0231 0.5
Schistosoma mansoni lipoxygenase 0.0416 0.2661 0.2487
Loa Loa (eye worm) hypothetical protein 0.022 0.1159 0.3825
Loa Loa (eye worm) hypothetical protein 0.0416 0.2656 1
Schistosoma mansoni lipoxygenase 0.0595 0.4036 0.3894
Echinococcus multilocularis microsomal glutathione S transferase 3 0.1373 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 4 nM Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha5beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting ChEMBL. No reference
Ki (binding) = 29 nM Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha4beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting ChEMBL. No reference
Ki (binding) = 49 nM Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha3beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting ChEMBL. No reference
Ki (binding) = 72 nM Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alpha6beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting ChEMBL. No reference
Ki (binding) = 123 nM Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha2beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting ChEMBL. No reference
Ki (binding) = 150 nM Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alpha1beta3gamma2 receptor expressed in Ltk- cells after 1 hr by liquid scintillation counting ChEMBL. No reference

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

No literature references available for this target.

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