Detailed information for compound 232998

Basic information

Technical information
  • TDR Targets ID: 232998
  • Name: [6-(3-methylphenyl)pyrrolo[2,1-d][1,5]benzoxa zepin-7-yl] acetate
  • MW: 331.365 | Formula: C21H17NO3
  • H donors: 0 H acceptors: 1 LogP: 3.93 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)OC1=C(Oc2c(n3c1ccc3)cccc2)c1cccc(c1)C
  • InChi: 1S/C21H17NO3/c1-14-7-5-8-16(13-14)20-21(24-15(2)23)18-10-6-12-22(18)17-9-3-4-11-19(17)25-20/h3-13H,1-2H3
  • InChiKey: KVZFDIQHWWVDAR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [6-(m-tolyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] acetate
  • acetic acid [6-(m-tolyl)-7-pyrrolo[2,1-d][1,5]benzoxazepinyl] ester
  • [6-(3-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] ethanoate
  • acetic acid [6-(m-tolyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] ester
  • acetic acid [6-(3-methylphenyl)-7-pyrrolo[2,1-d][1,5]benzoxazepinyl] ester
  • acetic acid [6-(3-methylphenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Peripheral-type benzodiazepine receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans tryptophan-rich sensory protein Get druggable targets OG5_129542 All targets in OG5_129542
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129542 All targets in OG5_129542
Brugia malayi TspO/MBR family protein Get druggable targets OG5_129542 All targets in OG5_129542
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129542 All targets in OG5_129542
Onchocerca volvulus Get druggable targets OG5_129542 All targets in OG5_129542
Onchocerca volvulus Get druggable targets OG5_129542 All targets in OG5_129542
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129542 All targets in OG5_129542
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129542 All targets in OG5_129542
Echinococcus granulosus translocator protein Get druggable targets OG5_129542 All targets in OG5_129542
Echinococcus multilocularis translocator protein Get druggable targets OG5_129542 All targets in OG5_129542
Onchocerca volvulus Get druggable targets OG5_129542 All targets in OG5_129542
Onchocerca volvulus Get druggable targets OG5_129542 All targets in OG5_129542
Schistosoma mansoni peripheral-type benzodiazepine receptor Get druggable targets OG5_129542 All targets in OG5_129542
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Peripheral-type benzodiazepine receptor   169 aa 156 aa 25.6 %
Echinococcus granulosus vacuolar h atpase Peripheral-type benzodiazepine receptor   169 aa 137 aa 25.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis translocator protein 0.0322 1 1
Loa Loa (eye worm) hypothetical protein 0.0263 0.8113 0.8018
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0098 0.2758 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0098 0.2758 1
Brugia malayi isocitrate dehydrogenase 0.0098 0.2758 0.2631
Schistosoma mansoni hypothetical protein 0.0083 0.2299 0.2299
Onchocerca volvulus 0.0322 1 1
Schistosoma mansoni hypothetical protein 0.0083 0.2299 0.2299
Brugia malayi hypothetical protein 0.0027 0.0482 0.0315
Onchocerca volvulus 0.0322 1 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0098 0.2758 0.2758
Schistosoma mansoni hypothetical protein 0.0083 0.2299 0.2299
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0083 0.2299 0.2299
Loa Loa (eye worm) hypothetical protein 0.0177 0.5329 0.5093
Echinococcus multilocularis GPCR, family 2 0.0083 0.2299 0.2299
Brugia malayi latrophilin 2 splice variant baaae 0.018 0.5422 0.5342
Loa Loa (eye worm) hypothetical protein 0.018 0.5422 0.519
Loa Loa (eye worm) hypothetical protein 0.0322 1 1
Echinococcus granulosus translocator protein 0.0322 1 1
Mycobacterium ulcerans tryptophan-rich sensory protein 0.0322 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0322 1 1
Brugia malayi Isocitrate dehydrogenase 0.0098 0.2758 0.2631
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0098 0.2758 0.2758
Loa Loa (eye worm) hypothetical protein 0.0322 1 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0098 0.2758 1
Brugia malayi Latrophilin receptor protein 2 0.0083 0.2299 0.2164
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0098 0.2758 0.2758
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0083 0.2299 0.2299
Schistosoma mansoni peripheral-type benzodiazepine receptor 0.0322 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0098 0.2758 0.2758
Brugia malayi hypothetical protein 0.013 0.3804 0.3695
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0083 0.2299 0.2299
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0098 0.2758 0.5
Onchocerca volvulus 0.0322 1 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0098 0.2758 0.2758
Echinococcus multilocularis isocitrate dehydrogenase 0.0098 0.2758 0.2758
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0263 0.8113 0.8018
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0098 0.2758 1
Brugia malayi N-terminal motif family protein 0.0177 0.5329 0.5247
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0083 0.2299 0.2299
Toxoplasma gondii isocitrate dehydrogenase 0.0098 0.2758 1
Schistosoma mansoni hypothetical protein 0.018 0.5422 0.5422
Loa Loa (eye worm) hypothetical protein 0.0083 0.2299 0.1909
Loa Loa (eye worm) hypothetical protein 0.0322 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0083 0.2299 0.1909
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0098 0.2758 1
Onchocerca volvulus 0.0322 1 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0098 0.2758 0.2391
Brugia malayi Calcitonin receptor-like protein seb-1 0.0263 0.8113 0.808
Toxoplasma gondii isocitrate dehydrogenase 0.0098 0.2758 1
Echinococcus granulosus GPCR family 2 0.0083 0.2299 0.2299
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0083 0.2299 0.2164
Schistosoma mansoni hypothetical protein 0.0083 0.2299 0.2299
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0263 0.8113 0.808
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0098 0.2758 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0098 0.2758 0.2758
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0098 0.2758 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2.5 nM Inhibition of [3H]-PK11195 binding to Peripheral type benzodiazepine receptor (PBR) in rat cortex homogenate by 50% ChEMBL. 12213069
Ki (binding) = 2.5 nM Inhibition of [3H]-PK11195 binding to Peripheral type benzodiazepine receptor (PBR) in rat cortex homogenate by 50% ChEMBL. 12213069

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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