Detailed information for compound 138101

Basic information

Technical information
  • TDR Targets ID: 138101
  • Name: 2-[1,8-diethyl-6-(quinolin-2-ylmethoxy)-4,9-d ihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
  • MW: 444.522 | Formula: C27H28N2O4
  • H donors: 2 H acceptors: 3 LogP: 4.58 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC1(OCCc2c1[nH]c1c2cc(cc1CC)OCc1ccc2c(n1)cccc2)CC(=O)O
  • InChi: 1S/C27H28N2O4/c1-3-17-13-20(32-16-19-10-9-18-7-5-6-8-23(18)28-19)14-22-21-11-12-33-27(4-2,15-24(30)31)26(21)29-25(17)22/h5-10,13-14,29H,3-4,11-12,15-16H2,1-2H3,(H,30,31)
  • InChiKey: ADGHWUIFRLQCKN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[1,8-diethyl-6-(2-quinolylmethoxy)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
  • 2-[1,8-diethyl-6-(quinolin-2-ylmethoxy)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]ethanoic acid

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) pre-SET domain-containing protein family protein 0.0211 0.8769 1
Echinococcus multilocularis centrin 2 0.0003 0 0.0001
Echinococcus multilocularis muscleblind protein 0.0152 0.6254 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0034 0.1275 1
Echinococcus multilocularis neurocalcin 0.0003 0 0.0001
Schistosoma mansoni inositol monophosphatase 0.0038 0.144 0.2604
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.144 0.144
Trypanosoma cruzi CAMK/CAMKL family protein kinase, putative 0.0004 0.002 0.0099
Schistosoma mansoni centrin-related 0.0003 0 0.0001
Leishmania major protein kinase, putative 0.0004 0.002 0.0099
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.2041 0.369
Brugia malayi Inositol-1 0.0038 0.144 0.1643
Schistosoma mansoni pap-inositol-14-phosphatase 0.0004 0.0025 0.0045
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.144 0.7059
Schistosoma mansoni hypothetical protein 0.0003 0 0.0001
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.2041 0.2041
Leishmania major inositol polyphosphate 1-phosphatase, putative 0.0004 0.0025 0.0122
Schistosoma mansoni reticulocalbin 0.0003 0 0.0001
Echinococcus multilocularis EF HAND 1, calcium binding site 0.0003 0 0.0001
Schistosoma mansoni troponin I 0.0108 0.4431 0.8012
Echinococcus granulosus mitogen activated protein kinase 3 0.0052 0.2041 0.3263
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.144 0.7059
Brugia malayi Pre-SET motif family protein 0.003 0.1137 0.1297
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.2041 0.2041
Onchocerca volvulus Troponin T, skeletal muscle homolog 0.0064 0.2571 0.2571
Schistosoma mansoni hypothetical protein 0.0004 0.0025 0.0045
Echinococcus granulosus calumenin 0.0003 0 0.0001
Echinococcus multilocularis calmodulin 0.0003 0 0.0001
Echinococcus granulosus muscleblind protein 0.0152 0.6254 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0034 0.1275 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.1137 0.1818
Toxoplasma gondii hypothetical protein 0.0004 0.0025 0.0122
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative 0.0004 0.0025 0.0172
Brugia malayi MAP kinase sur-1 0.0052 0.2041 0.2327
Echinococcus granulosus EF HAND 1 calcium binding site 0.0003 0 0.0001
Schistosoma mansoni neuronal calcium sensor 0.0003 0 0.0001
Loa Loa (eye worm) troponin I 0.0108 0.4431 0.5053
Echinococcus granulosus troponin i 0.0108 0.4431 0.7085
Schistosoma mansoni neuronal calcium sensor 0.0003 0 0.0001
Leishmania major calmodulin, putative 0.0003 0 0.0002
Loa Loa (eye worm) hypothetical protein 0.0152 0.6254 0.7132
Entamoeba histolytica calmodulin, putative 0.0003 0 0.0003
Echinococcus granulosus inositol monophosphatase 1 0.0038 0.144 0.2303
Entamoeba histolytica EF-hand calcium-binding domain containing protein 0.0003 0 0.0003
Trypanosoma brucei inositol polyphosphate 1-phosphatase, putative 0.0004 0.0025 0.0122
Schistosoma mansoni troponin I 0.0108 0.4431 0.8012
Trypanosoma cruzi calmodulin, putative 0.0003 0 0.0002
Trichomonas vaginalis inositol monophosphatase, putative 0.0004 0.0025 0.0025
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0052 0.2041 0.2327
Plasmodium vivax calcium-dependent protein kinase 3, putative 0.0004 0.002 0.0177
Schistosoma mansoni neuronal calcium sensor 0.0003 0 0.0001
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.2041 0.2041
Brugia malayi Inositol monophosphatase family protein 0.0004 0.0025 0.0028
Leishmania major myo-inositol-1 phosphatase, putative 0.0004 0.0025 0.0122
Trypanosoma brucei calmodulin, putative 0.0003 0 0.0002
Echinococcus multilocularis mitogen activated protein kinase 0.0052 0.2041 0.3263
Echinococcus granulosus centrin 2 0.0003 0 0.0001
Brugia malayi Troponin T 0.0064 0.2571 0.2932
Echinococcus granulosus 3'2'5' bisphosphate nucleotidase 1 0.0004 0.0025 0.004
Brugia malayi Troponin family protein 0.0108 0.4431 0.5053
Plasmodium vivax SET domain protein, putative 0.003 0.1137 1
Trypanosoma cruzi inositol polyphosphate 1-phosphatase, putative 0.0004 0.0025 0.0122
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.2041 0.2041
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.109 0.1743
Trypanosoma brucei centrin, putative 0.0003 0 0.0002
Onchocerca volvulus Inositol monophosphatase 3 homolog 0.0004 0.0025 0.0025
Loa Loa (eye worm) hypothetical protein 0.0108 0.4431 0.5053
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.1137 0.2056
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0004 0.0025 0.0025
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0052 0.2041 1
Trypanosoma cruzi calmodulin, putative 0.0003 0 0.0002
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0052 0.2041 1
Toxoplasma gondii calcium-dependent protein kinase 0.0004 0.002 0.0097
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0052 0.2041 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.1137 0.5573
Brugia malayi Muscleblind-like protein 0.0152 0.6254 0.7132
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.144 0.7059
Trypanosoma cruzi mitochondrial calcium uptake 1, putative 0.0003 0 0.0002
Echinococcus multilocularis troponin i 0.0108 0.4431 0.7085
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.1137 0.2056
Toxoplasma gondii centrin, putative 0.0003 0 0.0002
Loa Loa (eye worm) hypothetical protein 0.003 0.1137 0.1297
Toxoplasma gondii centrin 0.0003 0 0.0002
Schistosoma mansoni troponin I 0.0108 0.4431 0.8012
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0052 0.2041 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0052 0.2041 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0038 0.144 0.144
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0052 0.2041 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0038 0.144 1
Trichomonas vaginalis set domain proteins, putative 0.0241 1 1
Schistosoma mansoni myo inositol monophosphatase 0.0004 0.0025 0.0045
Plasmodium vivax centrin-1, putative 0.0003 0 0.0003
Onchocerca volvulus Troponin T, skeletal muscle homolog 0.0135 0.553 0.553
Onchocerca volvulus Troponin I homolog 0.0108 0.4431 0.4431
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0038 0.144 1
Trypanosoma cruzi myo-inositol-1 phosphatase, putative 0.0004 0.0025 0.0122
Echinococcus multilocularis 3'(2'),5' bisphosphate nucleotidase 1 0.0004 0.0025 0.004
Brugia malayi Inositol monophosphatase family protein 0.0004 0.0025 0.0028
Onchocerca volvulus 0.003 0.1137 0.1137
Leishmania major centrin, putative,caltractin, putative 0.0003 0 0.0002
Schistosoma mansoni hypothetical protein 0.0108 0.4431 0.8012
Schistosoma mansoni troponin I 0.0108 0.4431 0.8012
Trypanosoma cruzi CAMK/CAMKL family protein kinase, putative 0.0004 0.002 0.0099
Trypanosoma brucei protein kinase, putative 0.0052 0.2041 1
Schistosoma mansoni calmodulin related calcium binding protein 0.0003 0 0.0001
Leishmania major programmed cell death 6 protein-like protein 0.0003 0 0.0002
Echinococcus granulosus neurocalcin 0.0003 0 0.0001
Brugia malayi Troponin T 0.0064 0.2571 0.2932
Loa Loa (eye worm) troponin 0.0064 0.2571 0.2932
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0052 0.2041 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0052 0.2041 0.3263
Loa Loa (eye worm) troponin T 0.0064 0.2571 0.2932
Brugia malayi hypothetical protein 0.0064 0.2571 0.2932
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.1137 0.2056
Brugia malayi Troponin I 0.0108 0.4431 0.5053
Loa Loa (eye worm) hypothetical protein 0.0004 0.0025 0.0028
Brugia malayi Troponin T 0.0064 0.2571 0.2932
Echinococcus granulosus oncosphere protein Tso22e 0.0135 0.553 0.8843
Echinococcus multilocularis oncosphere protein tso22e oncosphere protein tso22d oncosphere protein tso22c oncosphere protein tso22b oncosphere protein tso22 0.0135 0.553 0.8843
Plasmodium falciparum centrin-1 0.0003 0 0.5
Echinococcus multilocularis calumenin 0.0003 0 0.0001
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative 0.0004 0.0025 0.0172
Trypanosoma brucei CAMK/CAMKL family protein kinase, putative 0.0004 0.002 0.0099
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0038 0.144 0.7059
Echinococcus multilocularis inositol monophosphatase 1 0.0038 0.144 0.2303
Loa Loa (eye worm) hypothetical protein 0.0152 0.6254 0.7132
Trichomonas vaginalis diphosphonucleoside phosphohydrolase, putative 0.0004 0.0025 0.0025
Loa Loa (eye worm) hypothetical protein 0.0004 0.0025 0.0028
Loa Loa (eye worm) hypothetical protein 0.0108 0.4431 0.5053
Giardia lamblia Kinase, CMGC MAPK 0.0052 0.2041 1
Echinococcus multilocularis muscleblind protein 1 0.0152 0.6254 1
Echinococcus granulosus mitogen activated protein kinase 0.0052 0.2041 0.3263
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.1137 0.1818
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.1137 0.2056
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.144 0.144
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.144 0.7059
Chlamydia trachomatis 3'(2'),5'-bisphosphate nucleotidase CysQ 0.0004 0.0025 0.5
Echinococcus granulosus neuronal calcium sensor 0.0003 0 0.0001
Schistosoma mansoni centrin 0.0003 0 0.0001
Schistosoma mansoni hypothetical protein 0.0004 0.0025 0.0045
Loa Loa (eye worm) hypothetical protein 0.0064 0.2571 0.2932
Echinococcus granulosus inositol monophosphatase 0.0004 0.0025 0.004
Trypanosoma brucei calmodulin, putative 0.0003 0 0.0002
Giardia lamblia Hypothetical protein 0.0004 0.0025 0.0122
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.1137 0.1818
Schistosoma mansoni inositol monophosphatase 0.0038 0.144 0.2604
Schistosoma mansoni troponin t invertebrate 0.0135 0.553 1
Trypanosoma brucei hypothetical protein, conserved 0.0003 0 0.0002
Echinococcus multilocularis inositol monophosphatase 0.0004 0.0025 0.004
Brugia malayi Pre-SET motif family protein 0.0211 0.8769 1
Leishmania major calcineurin B subunit, putative 0.0003 0 0.0002
Echinococcus multilocularis neuronal calcium sensor 0.0003 0 0.0001
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0038 0.144 0.5
Loa Loa (eye worm) inositol-1 0.0038 0.144 0.1643
Trichomonas vaginalis inositol monophosphatase, putative 0.0004 0.0025 0.0025
Entamoeba histolytica EF-hand calcium-binding domain containing protein 0.0003 0 0.0003
Trypanosoma brucei inositol-1(or 4)-monophosphatase, putative 0.0004 0.0025 0.0122
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0052 0.2041 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 47 % The compound was tested for inhibition against Prostaglandin G/H synthase in rat polymorphonuclear leukocytes[PMNS] at 10 uM concentration ChEMBL. 1635053
Inhibition (binding) = 47 % The compound was tested for inhibition against Prostaglandin G/H synthase in rat polymorphonuclear leukocytes[PMNS] at 10 uM concentration ChEMBL. 1635053
Inhibition (binding) = 91 % The compound was tested for inhibition against 5-lipoxygenase in rat polymorphonuclear leukocytes[PMNS] at 10 uM concentration ChEMBL. 1635053
Inhibition (binding) = 91 % The compound was tested for inhibition against 5-lipoxygenase in rat polymorphonuclear leukocytes[PMNS] at 10 uM concentration ChEMBL. 1635053

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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