Detailed information for compound 1267259

Basic information

Technical information
  • TDR Targets ID: 1267259
  • Name: [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quino lizin-1-yl]methyl 2-oxochromene-3-carboxylate hydrochloride
  • MW: 377.862 | Formula: C20H24ClNO4
  • H donors: 0 H acceptors: 2 LogP: 4.47 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cc2ccccc2oc1=O)OC[C@@H]1CCCN2[C@@H]1CCCC2.Cl
  • InChi: 1S/C20H23NO4.ClH/c22-19(16-12-14-6-1-2-9-18(14)25-20(16)23)24-13-15-7-5-11-21-10-4-3-8-17(15)21;/h1-2,6,9,12,15,17H,3-5,7-8,10-11,13H2;1H/t15-,17+;/m0./s1
  • InChiKey: SNEGHQYNRSFXMR-KPVRICSOSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-oxo-3-chromenecarboxylic acid [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl ester hydrochloride
  • 2-ketochromene-3-carboxylic acid [(1R,9aR)-quinolizidin-1-yl]methyl ester hydrochloride
  • octahydro-2H-quinolizin-1-ylmethyl 2-oxo-2H-chromene-3-carboxylate
  • MLS000705996
  • SMR000227541

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Saccharomyces cerevisiae Rce1p Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) Get druggable targets OG5_129169 All targets in OG5_129169
Brugia malayi CAAX amino terminal protease family protein Get druggable targets OG5_129169 All targets in OG5_129169
Candida albicans ras and a-factor terminal proteolysis Get druggable targets OG5_129169 All targets in OG5_129169
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like Get druggable targets OG5_129169 All targets in OG5_129169
Schistosoma japonicum expressed protein Get druggable targets OG5_129169 All targets in OG5_129169
Trypanosoma congolense CAAX amino terminal protease, putative Get druggable targets OG5_129169 All targets in OG5_129169
Schistosoma mansoni family U48 unassigned peptidase (U48 family) Get druggable targets OG5_129169 All targets in OG5_129169
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus CAAX prenyl protease 2 Get druggable targets OG5_129169 All targets in OG5_129169
Trypanosoma brucei CAAX amino terminal protease, putative Get druggable targets OG5_129169 All targets in OG5_129169
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Giardia lamblia Hypothetical protein Get druggable targets OG5_129169 All targets in OG5_129169
Schistosoma mansoni family U48 unassigned peptidase (U48 family) Get druggable targets OG5_129169 All targets in OG5_129169
Leishmania infantum CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) Get druggable targets OG5_129169 All targets in OG5_129169
Trypanosoma brucei gambiense CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48), putative Get druggable targets OG5_129169 All targets in OG5_129169
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129169 All targets in OG5_129169
Leishmania donovani CAAX prenyl protease 2, putative Get druggable targets OG5_129169 All targets in OG5_129169
Trypanosoma cruzi CAAX prenyl protease 2, putative Get druggable targets OG5_129169 All targets in OG5_129169
Entamoeba histolytica CAAX prenyl protease family Get druggable targets OG5_129169 All targets in OG5_129169
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) Get druggable targets OG5_129169 All targets in OG5_129169
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Leishmania mexicana CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) Get druggable targets OG5_129169 All targets in OG5_129169
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) Get druggable targets OG5_129169 All targets in OG5_129169
Echinococcus multilocularis CAAX prenyl protease 2 Get druggable targets OG5_129169 All targets in OG5_129169
Schistosoma japonicum ko:K08658 prenyl protein peptidase, putative Get druggable targets OG5_129169 All targets in OG5_129169
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Candida albicans ras and a-factor terminal proteolysis Get druggable targets OG5_129169 All targets in OG5_129169
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
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
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0036 0.094 0.1547
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.005 0.1574 0.2952
Echinococcus multilocularis survival motor neuron protein 1 0.0233 1 1
Giardia lamblia Hypothetical protein 0.0111 0.4363 1
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0111 0.4363 1
Trypanosoma brucei CAAX amino terminal protease, putative 0.0111 0.4363 1
Chlamydia trachomatis hypothetical protein 0.0023 0.0313 0.5
Entamoeba histolytica hypothetical protein 0.0039 0.1039 0.1792
Schistosoma mansoni hypothetical protein 0.0048 0.1451 0.081
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.1039 0.0157
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.005 0.1574 0.269
Echinococcus granulosus mitogen activated protein kinase 3 0.005 0.1574 0.0701
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0111 0.4363 1
Loa Loa (eye worm) hypothetical protein 0.018 0.7579 0.7477
Echinococcus granulosus CAAX prenyl protease 2 0.0111 0.4363 0.3779
Mycobacterium ulcerans aldehyde dehydrogenase 0.0119 0.4749 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.005 0.1574 0.1218
Mycobacterium ulcerans aldehyde dehydrogenase 0.0119 0.4749 1
Echinococcus multilocularis muscleblind protein 0.018 0.7579 0.7328
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0036 0.094 0.094
Entamoeba histolytica hypothetical protein 0.0039 0.1039 0.1792
Echinococcus granulosus muscleblind protein 0.018 0.7579 0.7328
Brugia malayi Muscleblind-like protein 0.018 0.7579 0.7579
Echinococcus multilocularis mitogen activated protein kinase 3 0.005 0.1574 0.0701
Echinococcus granulosus survival motor neuron protein 1 0.0233 1 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.094 0.1348
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.1574 0.2952
Schistosoma mansoni serine/threonine protein kinase 0.005 0.1574 0.1005
Brugia malayi CAAX amino terminal protease family protein 0.0111 0.4363 0.4363
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0406 0.0209
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.1574 0.2952
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0111 0.4363 1
Loa Loa (eye worm) hypothetical protein 0.018 0.7579 0.7477
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.005 0.1574 0.2952
Schistosoma mansoni aldehyde dehydrogenase 0.0119 0.4749 0.6034
Toxoplasma gondii aldehyde dehydrogenase 0.0119 0.4749 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0406 1
Echinococcus multilocularis geminin 0.0173 0.7253 0.6968
Loa Loa (eye worm) hypothetical protein 0.0111 0.4363 0.4125
Brugia malayi MAP kinase sur-1 0.005 0.1574 0.1574
Loa Loa (eye worm) cytochrome P450 family protein 0.0026 0.0438 0.0034
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.005 0.1574 0.2843
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0036 0.094 0.1229
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0119 0.4749 0.4205
Echinococcus multilocularis mitogen activated protein kinase 0.005 0.1574 0.0701
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0111 0.4363 0.5423
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0119 0.4749 0.4205
Brugia malayi Cytochrome P450 family protein 0.0026 0.0438 0.0438
Mycobacterium ulcerans aldehyde dehydrogenase 0.0119 0.4749 1
Trichomonas vaginalis CMGC family protein kinase 0.005 0.1574 0.1854
Treponema pallidum hypothetical protein 0.0023 0.0313 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.005 0.1574 0.2952
Entamoeba histolytica hypothetical protein 0.0039 0.1039 0.1792
Trypanosoma brucei protein kinase, putative 0.005 0.1574 0.2952
Loa Loa (eye worm) hypothetical protein 0.0233 1 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.1451 0.1451
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.005 0.1574 0.269
Schistosoma mansoni aldehyde dehydrogenase 0.0119 0.4749 0.6034
Echinococcus granulosus mitogen activated protein kinase 0.005 0.1574 0.0701
Brugia malayi hypothetical protein 0.0039 0.1039 0.1039
Schistosoma mansoni hypothetical protein 0.0173 0.7253 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0119 0.4749 1
Schistosoma mansoni hypothetical protein 0.0039 0.1039 0.0157
Giardia lamblia Kinase, CMGC MAPK 0.005 0.1574 0.1854
Trichomonas vaginalis CMGC family protein kinase 0.005 0.1574 0.1854
Onchocerca volvulus 0.0048 0.1451 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.1039 0.011
Echinococcus granulosus geminin 0.0173 0.7253 0.6968
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.1039 0.011
Echinococcus multilocularis muscleblind protein 1 0.018 0.7579 0.7328
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0406 1
Schistosoma mansoni survival motor neuron protein 0.0048 0.1451 0.081
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0111 0.4363 0.9111
Schistosoma mansoni hypothetical protein 0.0173 0.7253 1
Brugia malayi hypothetical protein 0.0025 0.0406 0.0406
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0119 0.4749 1
Entamoeba histolytica CAAX prenyl protease family 0.0111 0.4363 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.094 0.1348
Entamoeba histolytica hypothetical protein 0.0039 0.1039 0.1792
Echinococcus multilocularis CAAX prenyl protease 2 0.0111 0.4363 0.3779
Trichomonas vaginalis CMGC family protein kinase 0.005 0.1574 0.1854
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.094 0.1348
Trichomonas vaginalis CMGC family protein kinase 0.005 0.1574 0.1854
Loa Loa (eye worm) hypothetical protein 0.0036 0.094 0.0556
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0406 1
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0111 0.4363 0.5423

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 16.28 uM PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618] ChEMBL. No reference
AC50 (binding) = 55.89 uM PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618] ChEMBL. No reference
Potency (binding) 12.5893 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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