Detailed information for compound 32914

Basic information

Technical information
  • TDR Targets ID: 32914
  • Name: (3aS,4S,9bS)-4-(5-bromo-1H-indol-3-yl)-8-(3-p iperidin-1-ylprop-1-ynyl)-2,3,3a,4,5,9b-hexah ydrofuro[3,2-c]quinoline
  • MW: 490.435 | Formula: C27H28BrN3O
  • H donors: 2 H acceptors: 0 LogP: 5.18 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc2c(c1)c(c[nH]2)[C@H]1Nc2ccc(cc2[C@@H]2[C@H]1CCO2)C#CCN1CCCCC1
  • InChi: 1S/C27H28BrN3O/c28-19-7-9-24-21(16-19)23(17-29-24)26-20-10-14-32-27(20)22-15-18(6-8-25(22)30-26)5-4-13-31-11-2-1-3-12-31/h6-9,15-17,20,26-27,29-30H,1-3,10-14H2/t20-,26-,27-/m0/s1
  • InChiKey: CEKZXBKPLLILBN-RZDWPUGNSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3aS,4S,9bS)-4-(5-bromo-1H-indol-3-yl)-8-[3-(1-piperidyl)prop-1-ynyl]-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
  • (3aS,4S,9bS)-4-(5-bromo-1H-indol-3-yl)-8-(3-piperidinoprop-1-ynyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0152 0.0232 0.1462
Trypanosoma cruzi aminopeptidase, putative 0.0245 0.0599 1
Brugia malayi hypothetical protein 0.0152 0.0232 0.1187
Mycobacterium ulcerans hydrolase 0.0193 0.0395 0.6584
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0245 0.0599 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0152 0.0232 0.1187
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0152 0.0232 0.1187
Loa Loa (eye worm) peptidase family M1 containing protein 0.0496 0.159 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0245 0.0599 1
Onchocerca volvulus 0.0159 0.0258 0.015
Entamoeba histolytica aminopeptidase, putative 0.0245 0.0599 0.5
Loa Loa (eye worm) hypothetical protein 0.0152 0.0232 0.1462
Loa Loa (eye worm) hypothetical protein 0.0159 0.0258 0.1624
Brugia malayi Matrixin family protein 0.0384 0.1146 0.5857
Trypanosoma brucei Aminopeptidase M1, putative 0.0245 0.0599 1
Brugia malayi Matrixin family protein 0.0159 0.0258 0.1319
Loa Loa (eye worm) hypothetical protein 0.0437 0.1356 0.8533
Brugia malayi Matrixin family protein 0.0159 0.0258 0.1319
Onchocerca volvulus Matrilysin homolog 0.0159 0.0258 0.015
Mycobacterium leprae PROBABLE HYDROLASE 0.0193 0.0395 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0245 0.0599 1
Echinococcus granulosus aminopeptidase N 0.0589 0.1957 1
Echinococcus granulosus leukotriene A 4 hydrolase 0.0152 0.0232 0.1187
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0193 0.0395 0.2017
Toxoplasma gondii aminopeptidase n, putative 0.2629 1 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0245 0.0599 0.3064
Mycobacterium ulcerans aminopeptidase N PepN 0.0245 0.0599 1
Brugia malayi Hemopexin family protein 0.0225 0.052 0.2657
Loa Loa (eye worm) hypothetical protein 0.0152 0.0232 0.1462
Brugia malayi Matrixin family protein 0.0159 0.0258 0.1319
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0297 0.0802 0.4098
Schistosoma mansoni lipoxygenase 0.0297 0.0802 1
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0245 0.0599 0.3064
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0245 0.0599 0.3064
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0152 0.0232 0.2897
Brugia malayi Matrixin family protein 0.0159 0.0258 0.1319
Mycobacterium tuberculosis Possible exported protein 0.052 0.1684 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0245 0.0599 0.3064
Brugia malayi Peptidase family M1 containing protein 0.0245 0.0599 0.3064
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0159 0.0258 0.322
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0245 0.0599 1
Loa Loa (eye worm) hypothetical protein 0.0344 0.0989 0.6223
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0245 0.0599 0.3064
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0577 0.1909 0.9755
Schistosoma mansoni aminopeptidase A (M01 family) 0.0152 0.0232 0.2897
Onchocerca volvulus Matrilysin homolog 0.0352 0.1021 0.4573
Loa Loa (eye worm) hypothetical protein 0.0152 0.0232 0.1462
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0297 0.0802 0.4098
Brugia malayi hypothetical protein 0.0245 0.0599 0.3064
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0152 0.0232 0.2897
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0245 0.0599 0.7476
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0245 0.0599 1
Mycobacterium ulcerans aminopeptidase N PepN 0.0152 0.0232 0.3876
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0193 0.0395 0.2344
Loa Loa (eye worm) TATA binding protein associated factor 0.0152 0.0232 0.1462
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0245 0.0599 0.3064
Onchocerca volvulus Matrix metalloproteinase homolog 0.0352 0.1021 0.4573
Schistosoma mansoni hypothetical protein 0.0225 0.052 0.6483
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0245 0.0599 0.3064
Brugia malayi Peptidase family M1 containing protein 0.0589 0.1957 1
Onchocerca volvulus 0.0225 0.052 0.1668
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0245 0.0599 0.3064
Loa Loa (eye worm) matrixin family protein 0.0384 0.1146 0.721
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0577 0.1909 0.9755
Loa Loa (eye worm) matrixin family protein 0.0352 0.1021 0.6422
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0245 0.0599 0.3064
Onchocerca volvulus 0.0589 0.1957 1
Loa Loa (eye worm) hypothetical protein 0.0193 0.0395 0.2483
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.2629 1 1
Toxoplasma gondii aminopeptidase N, putative 0.2629 1 1
Loa Loa (eye worm) matrix metalloproteinase 0.0159 0.0258 0.1624
Brugia malayi TATA binding protein associated factor 0.0152 0.0232 0.1187
Schistosoma mansoni lipoxygenase 0.0188 0.0374 0.4664
Loa Loa (eye worm) hypothetical protein 0.0159 0.0258 0.1624
Trypanosoma cruzi Aminopeptidase M1, putative 0.0245 0.0599 1
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0152 0.0232 0.1187
Toxoplasma gondii aminopeptidase N protein 0.2629 1 1
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0245 0.0599 1
Onchocerca volvulus 0.0245 0.0599 0.2129
Brugia malayi Peptidase family M1 containing protein 0.0152 0.0232 0.1187
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0245 0.0599 0.3064
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0245 0.0599 0.7476
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0245 0.0599 1
Echinococcus multilocularis aminopeptidase N 0.0589 0.1957 1
Loa Loa (eye worm) aminopeptidase N 0.0245 0.0599 0.3771
Loa Loa (eye worm) hypothetical protein 0.0159 0.0258 0.1624

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 1.56 ug ml-1 Minimum inhibitory concentration against methicillin-resistant Staphylococcus aureus ChEMBL. 11755337

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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