Detailed information for compound 164629

Basic information

Technical information
  • TDR Targets ID: 164629
  • Name: methyl 3-(4-azidophenyl)-8-methyl-8-azabicycl o[3.2.1]octane-2-carboxylate
  • MW: 300.356 | Formula: C16H20N4O2
  • H donors: 0 H acceptors: 1 LogP: 3.56 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: [N-]=[N+]=Nc1ccc(cc1)C1CC2CCC(C1C(=O)OC)N2C
  • InChi: 1S/C16H20N4O2/c1-20-12-7-8-14(20)15(16(21)22-2)13(9-12)10-3-5-11(6-4-10)18-19-17/h3-6,12-15H,7-9H2,1-2H3
  • InChiKey: AKKSGHAZLOYFMU-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-(4-azidophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus GABA-A receptor; anion channel Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative GABA-A receptor; anion channel   467 aa 384 aa 19.5 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 461 aa 27.8 %
Echinococcus multilocularis glycine receptor subunit alpha 1 GABA-A receptor; anion channel   467 aa 430 aa 32.3 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 434 aa 26.7 %
Echinococcus granulosus glycine receptor subunit alpha 1 GABA-A receptor; anion channel   467 aa 430 aa 32.3 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 468 aa 28.6 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 494 aa 25.5 %
Brugia malayi Cation transporter family protein GABA-A receptor; anion channel   467 aa 453 aa 28.5 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog GABA-A receptor; anion channel   467 aa 418 aa 19.6 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 441 aa 33.8 %
Onchocerca volvulus Large subunit GTPase 1 homolog GABA-A receptor; anion channel   467 aa 496 aa 26.0 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 446 aa 29.1 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein GABA-A receptor; anion channel   467 aa 454 aa 29.5 %
Schistosoma mansoni Cys-loop ligand gated ion channel subunit GABA-A receptor; anion channel   467 aa 479 aa 29.2 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 435 aa 29.7 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 447 aa 25.7 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein GABA-A receptor; anion channel   467 aa 375 aa 21.9 %
Onchocerca volvulus Eukaryotic initiation factor 4A-III homolog GABA-A receptor; anion channel   467 aa 453 aa 26.9 %
Onchocerca volvulus Gamma-aminobutyric acid receptor subunit beta homolog GABA-A receptor; anion channel   467 aa 433 aa 34.6 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 454 aa 30.4 %
Echinococcus granulosus glycine receptor subunit beta GABA-A receptor; anion channel   467 aa 439 aa 29.6 %
Echinococcus multilocularis glycine receptor subunit beta GABA-A receptor; anion channel   467 aa 478 aa 28.7 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 446 aa 28.0 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit GABA-A receptor; anion channel   467 aa 379 aa 19.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.1556 0.2199 0.3859
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.1556 0.2199 0.2124
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.3996 0.5699 1
Onchocerca volvulus 0.0898 0.1256 1
Loa Loa (eye worm) hypothetical protein 0.0109 0.0125 0.0125
Echinococcus granulosus serotonin transporter 0.0109 0.0125 0.0219
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.3996 0.5699 1
Loa Loa (eye worm) hypothetical protein 0.0109 0.0125 0.0125
Onchocerca volvulus 0.0109 0.0125 0.0993
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0287 0.038 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0109 0.0125 0.0125
Leishmania major carnitine palmitoyltransferase-like protein 0.1556 0.2199 0.2124
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.3996 0.5699 1
Loa Loa (eye worm) hypothetical protein 0.0109 0.0125 0.0125
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0109 0.0125 0.0993
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.3996 0.5699 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0898 0.1256 0.1256
Brugia malayi Choline O-acetyltransferase 0.0898 0.1256 0.1256
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.1556 0.2199 0.2199
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0287 0.038 0.5
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.3996 0.5699 1
Onchocerca volvulus 0.0898 0.1256 1
Echinococcus multilocularis choline O acetyltransferase 0.0898 0.1256 0.2203
Echinococcus granulosus choline O acetyltransferase 0.0898 0.1256 0.2203
Loa Loa (eye worm) solute carrier family 6 member 4 0.0109 0.0125 0.0125
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.1556 0.2199 1
Echinococcus multilocularis serotonin transporter 0.0109 0.0125 0.0219
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0267 0.0351 0.5
Loa Loa (eye worm) serotonin transporter b 0.0109 0.0125 0.0125
Schistosoma mansoni choline o-acyltransferase 0.0898 0.1256 1
Onchocerca volvulus 0.0898 0.1256 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0109 0.0125 0.0993
Treponema pallidum sodium- and chloride- dependent transporter 0.0109 0.0125 0.5
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.1556 0.2199 0.3859
Loa Loa (eye worm) hypothetical protein 0.6994 1 1
Loa Loa (eye worm) choline O-acetyltransferase 0.0898 0.1256 0.1256
Onchocerca volvulus 0.0898 0.1256 1
Loa Loa (eye worm) norepinephrine transporter 0.0109 0.0125 0.0125
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0898 0.1256 0.1256
Loa Loa (eye worm) hypothetical protein 0.0898 0.1256 0.1256
Brugia malayi Choline O-acetyltransferase 0.0898 0.1256 0.1256
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.1556 0.2199 0.2199
Schistosoma mansoni choline o-acyltransferase 0.0898 0.1256 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = -0.33 Binding affinity towards benzodiazepine receptor inverse agonist site by the displacement of [3H]-Diazepam in rat cerebral cortical membranes. ChEMBL. 8411009
Log 1/IC50 (binding) = -0.33 Binding affinity towards benzodiazepine receptor inverse agonist site by the displacement of [3H]-Diazepam in rat cerebral cortical membranes. ChEMBL. 8411009

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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