Detailed information for compound 1300050

Basic information

Technical information
  • TDR Targets ID: 1300050
  • Name: 1,3-benzodioxol-5-yl-(6-methyl-3,4-dihydro-2H -quinolin-1-yl)methanone
  • MW: 295.332 | Formula: C18H17NO3
  • H donors: 0 H acceptors: 1 LogP: 3.51 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc2c(c1)CCCN2C(=O)c1ccc2c(c1)OCO2
  • InChi: 1S/C18H17NO3/c1-12-4-6-15-13(9-12)3-2-8-19(15)18(20)14-5-7-16-17(10-14)22-11-21-16/h4-7,9-10H,2-3,8,11H2,1H3
  • InChiKey: QTFKEYAEIWUREB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(1,3-benzodioxol-5-ylcarbonyl)-6-methyl-1,2,3,4-tetrahydroquinoline
  • MLS000065646
  • SMR000080287
  • ZINC01053412
  • IVK/1133893

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No 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
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi MH2 domain containing protein 0.0255 0.8927 1
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0011 0.0006 0.0007
Echinococcus granulosus guanine nucleotide binding protein subunit 0.0011 0.0006 0.0007
Entamoeba histolytica G protein alpha subunit, putative 0.0011 0.0006 0.0018
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0011 0.0006 0.0018
Echinococcus granulosus Smad4 0.0017 0.025 0.0288
Schistosoma mansoni GTP-binding protein alpha subunit gna 0.0011 0.0006 0.0007
Loa Loa (eye worm) hypothetical protein 0.0035 0.088 0.0986
Brugia malayi MH2 domain containing protein 0.0017 0.025 0.028
Schistosoma mansoni Smad4 0.0017 0.025 0.0288
Echinococcus granulosus TGF beta signal transducer SmadC 0.0017 0.025 0.0288
Brugia malayi TAR-binding protein 0.0064 0.1969 0.2206
Trichomonas vaginalis GTP-binding protein (O) alpha subunit, gnao, putative 0.0011 0.0006 0.0018
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.3474 1
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.1969 0.2206
Entamoeba histolytica serine/threonine protein kinase, putative 0.0106 0.3474 1
Echinococcus granulosus smad 0.0017 0.025 0.0288
Brugia malayi guanine nucleotide-binding protein alpha-3 subunit, putative 0.0011 0.0006 0.0007
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0284 1 1
Schistosoma mansoni hypothetical protein 0.0035 0.088 0.1012
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1969 0.2263
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0106 0.3474 0.5
Chlamydia trachomatis DNA ligase 0.0011 0 0.5
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0106 0.3474 0.3992
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1969 0.2263
Echinococcus granulosus mothers against decapentaplegic 5 0.0017 0.025 0.0288
Loa Loa (eye worm) hypothetical protein 0.0011 0.0006 0.0007
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0201 0.0231
Onchocerca volvulus Serine\/threonine kinase homolog 0.0106 0.3474 1
Echinococcus multilocularis guanine nucleotide binding protein (G protein) 0.0011 0.0006 0.0007
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1969 0.2263
Schistosoma mansoni smad1 5 8 and 0.0017 0.025 0.0288
Echinococcus multilocularis expressed protein 0.0011 0.0006 0.0007
Echinococcus granulosus guanine nucleotide binding protein G protein 0.0011 0.0006 0.0007
Brugia malayi Smad1 0.0017 0.025 0.028
Schistosoma mansoni smad1 5 8 and 0.0017 0.025 0.0288
Schistosoma mansoni GTP-binding protein alpha subunit 0.0011 0.0006 0.0007
Echinococcus granulosus gtp binding protein I alpha 1subunit 0.0011 0.0006 0.0007
Onchocerca volvulus 0.0011 0.0006 0.0018
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.3474 1
Brugia malayi MH1 domain containing protein 0.0017 0.025 0.028
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0284 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0255 0.8927 1
Treponema pallidum hypothetical protein 0.0284 1 1
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0011 0.0006 0.0018
Loa Loa (eye worm) hypothetical protein 0.0011 0.0006 0.0007
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.0011 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0248 0.8701 0.9747
Schistosoma mansoni GTP-binding protein alpha subunit 0.0011 0.0006 0.0007
Loa Loa (eye worm) hypothetical protein 0.0011 0.0006 0.0007
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0248 0.8701 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0201 0.0225
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0106 0.3474 0.3992
Brugia malayi RNA binding protein 0.0064 0.1969 0.2206
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0284 1 0.5
Echinococcus multilocularis guanine nucleotide binding protein (G protein) 0.0011 0.0006 0.0007
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0017 0.025 0.0288
Brugia malayi serine/threonine-protein kinase plk-2 0.0106 0.3474 0.3891
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0201 0.0231
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.088 0.0986
Echinococcus multilocularis tar DNA binding protein 0.0064 0.1969 0.2263
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0284 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0106 0.3474 0.3992
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.3474 1
Schistosoma mansoni hypothetical protein 0.0016 0.0201 0.0231
Schistosoma mansoni GTP-binding protein (q) alpha-11 subunit gna11 0.0011 0.0006 0.0007
Schistosoma mansoni hypothetical protein 0.0016 0.0201 0.0231
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.3474 1
Brugia malayi MH1 domain containing protein 0.0017 0.025 0.028
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.1969 0.2206
Schistosoma mansoni GTP-binding protein alpha subunit gna 0.0011 0.0006 0.0007
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0248 0.8701 1
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.3474 1
Schistosoma mansoni GTP-binding protein (I) alpha-1subunit gnai1 0.0011 0.0006 0.0007
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.3474 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0106 0.3474 1
Trichomonas vaginalis CAMK family protein kinase 0.0052 0.1526 0.4392
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0201 0.0231
Brugia malayi Guanine nucleotide-binding protein alpha-6 subunit, putative 0.0011 0.0006 0.0007
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0011 0.0006 0.0007
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0201 0.0225
Loa Loa (eye worm) GTP-binding regulatory protein alpha chain 0.0011 0.0006 0.0007
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0248 0.8701 1
Schistosoma mansoni GTP-binding protein (I) alpha-1subunit gnai1 0.0011 0.0006 0.0007
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1969 0.2263
Schistosoma mansoni hypothetical protein 0.0016 0.0201 0.0231
Onchocerca volvulus 0.0011 0.0006 0.0018
Brugia malayi Guanine nucleotide-binding protein alpha-3 subunit, putative 0.0011 0.0006 0.0007
Echinococcus granulosus expressed protein 0.0011 0.0006 0.0007
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0248 0.8701 0.9747
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0011 0.0006 0.0007
Echinococcus multilocularis guanine nucleotide binding protein subunit 0.0011 0.0006 0.0007
Echinococcus granulosus guanine nucleotide binding protein subunit 0.0011 0.0006 0.0007
Brugia malayi guanine nucleotide-binding protein G-o protein alpha subunit 0.0011 0.0006 0.0007
Brugia malayi hypothetical protein 0.0011 0.0006 0.0007
Echinococcus granulosus tar DNA binding protein 0.0064 0.1969 0.2263
Schistosoma mansoni trimeric G-protein alpha o subunit 0.0011 0.0006 0.0007
Giardia lamblia Kinase, PLK 0.0106 0.3474 1
Echinococcus multilocularis Smad4 0.0017 0.025 0.0288
Brugia malayi GTP-binding regulatory protein alpha chain - starfish, putative 0.0011 0.0006 0.0007
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.1466 0.1642
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0201 0.0225
Brugia malayi guanine nucleotide-binding protein alpha-7 subunit, putative 0.0011 0.0006 0.0007
Brugia malayi Guanine nucleotide-binding protein alpha-12 subunit, putative 0.0011 0.0006 0.0007
Loa Loa (eye worm) MH2 domain-containing protein 0.0017 0.025 0.028
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.1466 0.1642
Trichomonas vaginalis GTP-binding protein (z) alpha subunit, gnaz, putative 0.0011 0.0006 0.0018
Loa Loa (eye worm) guanine nucleotide-binding protein alpha-12 subunit 0.0011 0.0006 0.0007
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.3474 1
Loa Loa (eye worm) heterotrimeric G protein alpha subunit 0.0011 0.0006 0.0007
Echinococcus granulosus guanine nucleotide binding protein G protein 0.0011 0.0006 0.0007
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0248 0.8701 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0006 0.0007
Trypanosoma cruzi polo-like protein kinase, putative 0.0106 0.3474 1
Echinococcus granulosus GPCR family 2 0.0016 0.0201 0.0231
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0201 0.0231
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0248 0.8701 1
Brugia malayi MH2 domain containing protein 0.0017 0.025 0.028
Echinococcus multilocularis mothers against decapentaplegic 5 0.0017 0.025 0.0288
Loa Loa (eye worm) hypothetical protein 0.0051 0.1466 0.1642
Trichomonas vaginalis G protein (olf) alpha subunit, gnal, putative 0.0011 0.0006 0.0018
Loa Loa (eye worm) MH1 domain-containing protein 0.0017 0.025 0.028
Brugia malayi guanine nucleotide-binding protein G(o), alpha subunit, putative 0.0011 0.0006 0.0007
Schistosoma mansoni kinase 0.0054 0.1577 0.1812
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0248 0.8701 1
Schistosoma mansoni GTP-binding protein (q) alpha-11 subunit gna11 0.0011 0.0006 0.0007
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0106 0.3474 0.3891
Brugia malayi G-protein alpha subunit 0.0011 0.0006 0.0007
Schistosoma mansoni hypothetical protein 0.0016 0.0201 0.0231
Loa Loa (eye worm) RNA binding protein 0.0064 0.1969 0.2206
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0011 0 0.5
Schistosoma mansoni GTP-binding protein (I) alpha subunit gnai 0.0011 0.0006 0.0007
Echinococcus multilocularis smad 0.0017 0.025 0.0288
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0017 0.025 0.0288
Loa Loa (eye worm) G protein alpha subunit 3 0.0011 0.0006 0.0007
Loa Loa (eye worm) hypothetical protein 0.0011 0.0006 0.0007
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1969 0.2263
Loa Loa (eye worm) Smad1 0.0017 0.025 0.028
Loa Loa (eye worm) guanine nucleotide-binding protein alpha-6 subunit 0.0011 0.0006 0.0007
Echinococcus multilocularis GPCR, family 2 0.0016 0.0201 0.0231
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0011 0.0006 0.0018
Schistosoma mansoni smad 0.0017 0.025 0.0288
Onchocerca volvulus 0.0011 0.0006 0.0018
Echinococcus multilocularis gtp binding protein (I) alpha 1subunit 0.0011 0.0006 0.0007
Loa Loa (eye worm) transcription factor SMAD2 0.0255 0.8927 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0248 0.8701 1
Echinococcus multilocularis guanine nucleotide binding protein subunit 0.0011 0.0006 0.0007
Trichomonas vaginalis CAMK family protein kinase 0.0052 0.1526 0.4392
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0011 0.0006 0.0018
Toxoplasma gondii ATPase, AAA family protein 0.0011 0 0.5
Brugia malayi Guanine nucleotide-binding protein alpha-3 subunit, putative 0.0011 0.0006 0.0007
Trypanosoma brucei polo-like protein kinase 0.0106 0.3474 1
Trichomonas vaginalis GTP-binding protein (q) alpha-11 subunit, gna11, putative 0.0011 0.0006 0.0018
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0201 0.0225
Schistosoma mansoni smad1 5 8 and 0.0017 0.025 0.0288
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.1466 0.1642
Loa Loa (eye worm) TAR-binding protein 0.0064 0.1969 0.2206

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 50 um PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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