Detailed information for compound 1247102

Basic information

Technical information
  • TDR Targets ID: 1247102
  • Name: 2-[4-(4-methoxyphenyl)butan-2-yl]-3,4-dihydro -1H-isoquinoline
  • MW: 295.419 | Formula: C20H25NO
  • H donors: 0 H acceptors: 0 LogP: 4.51 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CCC(N1CCc2c(C1)cccc2)C
  • InChi: 1S/C20H25NO/c1-16(7-8-17-9-11-20(22-2)12-10-17)21-14-13-18-5-3-4-6-19(18)15-21/h3-6,9-12,16H,7-8,13-15H2,1-2H3
  • InChiKey: VDYGGVFOPQAMIV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[3-(4-methoxyphenyl)-1-methyl-propyl]-3,4-dihydro-1H-isoquinoline
  • 2-[3-(4-methoxyphenyl)-1-methylpropyl]-3,4-dihydro-1H-isoquinoline
  • 2-[3-(4-methoxyphenyl)-1-methylpropyl]-1,2,3,4-tetrahydroisoquinoline
  • MLS000974668
  • SMR000496464
  • Oprea1_757890

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor 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
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0229 0.0073
Schistosoma mansoni hypothetical protein 0.0019 0.0229 0.0076
Brugia malayi AMP-binding enzyme family protein 0.0298 1 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0229 0.0073
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0088 0.2627 1
Leishmania major acetyl-CoA synthetase, putative 0.0088 0.2627 0.2282
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0298 1 1
Plasmodium vivax SET domain protein, putative 0.0031 0.0661 0.0308
Leishmania major 4-coumarate:coa ligase-like protein 0.0298 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.025 0.8293 0.8266
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0088 0.2627 1
Leishmania major acetyl-CoA synthetase, putative 0.0088 0.2627 0.2282
Loa Loa (eye worm) hypothetical protein 0.0223 0.7362 0.7319
Loa Loa (eye worm) hypothetical protein 0.0088 0.2627 0.2509
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0088 0.2627 0.0546
Echinococcus granulosus GPCR family 2 0.0019 0.0229 0.029
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0298 1 1
Schistosoma mansoni hypothetical protein 0.0019 0.0229 0.0076
Loa Loa (eye worm) hypothetical protein 0.0223 0.7362 0.7319
Echinococcus multilocularis chromobox protein 1 0.0069 0.1986 0.7402
Brugia malayi Pre-SET motif family protein 0.0031 0.0661 0.0661
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0223 0.7362 0.6421
Brugia malayi AMP-binding enzyme family protein 0.0088 0.2627 0.2627
Brugia malayi MH2 domain containing protein 0.0017 0.0158 0.0158
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0211 0.6936 0.6071
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0088 0.2627 1
Echinococcus granulosus acetyl coenzyme A synthetase cytoplasmic 0.0088 0.2627 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0229 0.029
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0921 0.0516
Echinococcus granulosus chromobox protein 1 0.0069 0.1986 0.7402
Trichomonas vaginalis glutaminase, putative 0.0287 0.9616 1
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0088 0.2627 0.0546
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0661 0.0532
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0211 0.6936 0.6071
Loa Loa (eye worm) hypothetical protein 0.0039 0.0921 0.0775
Loa Loa (eye worm) hypothetical protein 0.0223 0.7362 0.7319
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0088 0.2627 0.2627
Onchocerca volvulus 0.0088 0.2627 0.2134
Schistosoma mansoni chromobox protein 0.0069 0.1986 0.1933
Entamoeba histolytica long-chain-fatty-acid--CoA ligase, putative 0.0088 0.2627 0.2282
Entamoeba histolytica acyl-coA synthetase, putative 0.0298 1 1
Loa Loa (eye worm) heterochromatin protein 1 0.0069 0.1986 0.1857
Echinococcus multilocularis flap endonuclease 1 0.0025 0.0448 0.1173
Schistosoma mansoni hypothetical protein 0.0019 0.0229 0.0076
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0211 0.6936 0.6071
Onchocerca volvulus 0.0043 0.1057 0.0458
Brugia malayi AMP-binding enzyme family protein 0.0298 1 1
Echinococcus granulosus flap endonuclease 1 0.0025 0.0448 0.1173
Mycobacterium ulcerans hypothetical protein 0.0298 1 1
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0088 0.2627 0.0546
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0229 0.029
Loa Loa (eye worm) hypothetical protein 0.006 0.1669 0.1535
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0661 0.2037
Loa Loa (eye worm) hypothetical protein 0.0223 0.7362 0.7319
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1669 0.1535
Giardia lamblia Flap structure-specific endonuclease 0.0025 0.0448 0.5
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0088 0.2627 0.0546
Plasmodium falciparum acetyl-CoA synthetase, putative 0.0088 0.2627 0.3153
Plasmodium falciparum acyl-CoA synthetase 0.0223 0.7362 1
Loa Loa (eye worm) hypothetical protein 0.0223 0.7362 0.7319
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0039 0.0921 0.0313
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0088 0.2627 1
Onchocerca volvulus 0.0088 0.2627 0.2134
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0088 0.2627 1
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0525 0.0084
Brugia malayi Heterochromatin protein 1 0.0069 0.1986 0.1986
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0298 1 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0229 0.029
Trichomonas vaginalis set domain proteins, putative 0.0249 0.8274 0.8536
Loa Loa (eye worm) hypothetical protein 0.0041 0.1003 0.0858
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0298 1 1
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0088 0.2627 0.0546
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0223 0.7362 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0661 0.2037
Mycobacterium ulcerans acyl-CoA synthetase 0.0298 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0211 0.6936 0.6071
Brugia malayi glutaminase DH11.1 0.0287 0.9616 0.9616
Toxoplasma gondii propionate-CoA ligase 0.0088 0.2627 1
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0921 0.0516
Loa Loa (eye worm) glutaminase 2 0.0287 0.9616 0.961
Echinococcus multilocularis chromobox protein 1 0.0069 0.1986 0.7402
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0088 0.2627 0.2509
Schistosoma mansoni glutaminase 0.0287 0.9616 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0661 0.0532
Schistosoma mansoni hypothetical protein 0.0019 0.0229 0.0076
Onchocerca volvulus 0.0298 1 1
Brugia malayi MH1 domain containing protein 0.0017 0.0158 0.0158
Trichomonas vaginalis antibiotic synthetase, putative 0.0088 0.2627 0.2378
Leishmania major long-chain-fatty-acid-CoA ligase, putative 0.0088 0.2627 0.2282
Brugia malayi AMP-binding enzyme family protein 0.0088 0.2627 0.2627
Trichomonas vaginalis chromobox protein, putative 0.0042 0.1024 0.0629
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1669 0.1669
Brugia malayi AMP-binding enzyme family protein 0.0088 0.2627 0.2627
Brugia malayi MH1 domain containing protein 0.0017 0.0158 0.0158
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0661 0.0978
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0219 0.7217 0.7172
Schistosoma mansoni acetyl-CoA synthetase 0.0088 0.2627 0.2611
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0088 0.2627 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0043 0.1057 0.0951
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0088 0.2627 0.0546
Loa Loa (eye worm) MH2 domain-containing protein 0.025 0.8293 0.8266
Leishmania major 4-coumarate:coa ligase-like protein 0.0298 1 1
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0088 0.2627 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0298 1 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0042 0.1024 0.0423
Mycobacterium ulcerans acyl-CoA synthetase 0.0298 1 1
Trichomonas vaginalis chromobox protein, putative 0.0042 0.1024 0.0629
Brugia malayi Pre-SET motif family protein 0.0219 0.7217 0.7217
Brugia malayi chromobox protein homolog 3 0.0039 0.0921 0.0921
Brugia malayi AMP-binding enzyme family protein 0.0088 0.2627 0.2627
Onchocerca volvulus 0.0088 0.2627 0.2134
Loa Loa (eye worm) hypothetical protein 0.0298 1 1
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0088 0.2627 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0628 0.0477
Trichomonas vaginalis antibiotic synthetase, putative 0.0088 0.2627 0.2378
Onchocerca volvulus 0.0249 0.8274 0.8158
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0229 0.029
Loa Loa (eye worm) hypothetical protein 0.0088 0.2627 0.2509
Echinococcus multilocularis GPCR, family 2 0.0019 0.0229 0.029
Brugia malayi MH2 domain containing protein 0.025 0.8293 0.8293
Loa Loa (eye worm) hypothetical protein 0.0298 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0088 0.2627 0.0546
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1003 0.1003
Onchocerca volvulus 0.0088 0.2627 0.2134
Schistosoma mansoni hypothetical protein 0.0041 0.1003 0.0893
Leishmania major 4-coumarate:coa ligase-like protein 0.0298 1 1
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0088 0.2627 0.0546
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0661 0.2037
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0525 0.0084
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0661 0.0532
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0088 0.2627 0.0546
Brugia malayi MH2 domain containing protein 0.0017 0.0158 0.0158
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0088 0.2627 0.0546
Plasmodium vivax acyl-CoA synthetase, putative 0.0223 0.7362 1
Plasmodium vivax acetyl-CoA synthetase, putative 0.0088 0.2627 0.3153
Mycobacterium ulcerans acyl-CoA synthetase 0.0298 1 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0298 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1669 0.1669
Entamoeba histolytica acyl-CoA synthetase, putative 0.0298 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0661 0.0511
Brugia malayi Flap endonuclease-1 0.0025 0.0448 0.0448
Loa Loa (eye worm) oxidoreductase 0.0088 0.2627 0.2509
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0229 0.0229
Echinococcus multilocularis acetyl coenzyme A synthetase, cytoplasmic 0.0088 0.2627 1
Mycobacterium ulcerans glutaminase 0.0287 0.9616 0.9479
Loa Loa (eye worm) glutaminase 0.0287 0.9616 0.961
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0223 0.7362 0.6617
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0229 0.0229
Loa Loa (eye worm) hypothetical protein 0.0298 1 1
Schistosoma mansoni chromobox protein 0.0069 0.1986 0.1933
Brugia malayi acetyl-Coenzyme A synthetase 2 0.0088 0.2627 0.2627
Schistosoma mansoni flap endonuclease-1 0.0023 0.0363 0.0217
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0298 1 1
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0088 0.2627 0.0546
Trichomonas vaginalis chromobox protein, putative 0.0069 0.1986 0.1678
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0298 1 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0088 0.2627 0.2509
Echinococcus granulosus chromobox protein 1 0.0069 0.1986 0.7402
Brugia malayi Smad1 0.0017 0.0158 0.0158
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.062 0.1873
Entamoeba histolytica acyl-CoA synthetase, putative 0.0298 1 1
Trichomonas vaginalis chromobox protein, putative 0.0069 0.1986 0.1678
Loa Loa (eye worm) flap endonuclease-1 0.0025 0.0448 0.0294

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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