Detailed information for compound 15391

Basic information

Technical information
  • TDR Targets ID: 15391
  • Name: N-butan-2-yl-4-methyl-1-phenylisoquinoline-3- carboxamide
  • MW: 318.412 | Formula: C21H22N2O
  • H donors: 1 H acceptors: 2 LogP: 5.07 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(NC(=O)c1nc(c2ccccc2)c2c(c1C)cccc2)C
  • InChi: 1S/C21H22N2O/c1-4-14(2)22-21(24)19-15(3)17-12-8-9-13-18(17)20(23-19)16-10-6-5-7-11-16/h5-14H,4H2,1-3H3,(H,22,24)
  • InChiKey: AKJZELBCYQKPGD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-methyl-1-phenyl-N-sec-butyl-isoquinoline-3-carboxamide
  • 4-methyl-1-phenyl-N-sec-butyl-3-isoquinolinecarboxamide
  • N-butan-2-yl-4-methyl-1-phenyl-isoquinoline-3-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Peripheral-type benzodiazepine receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_129542 All targets in OG5_129542
Onchocerca volvulus Get druggable targets OG5_129542 All targets in OG5_129542
Schistosoma mansoni peripheral-type benzodiazepine receptor Get druggable targets OG5_129542 All targets in OG5_129542
Echinococcus multilocularis translocator protein Get druggable targets OG5_129542 All targets in OG5_129542
Onchocerca volvulus Get druggable targets OG5_129542 All targets in OG5_129542
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129542 All targets in OG5_129542
Echinococcus granulosus translocator protein Get druggable targets OG5_129542 All targets in OG5_129542
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129542 All targets in OG5_129542
Onchocerca volvulus Get druggable targets OG5_129542 All targets in OG5_129542
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129542 All targets in OG5_129542
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129542 All targets in OG5_129542
Mycobacterium ulcerans tryptophan-rich sensory protein Get druggable targets OG5_129542 All targets in OG5_129542
Brugia malayi TspO/MBR family protein Get druggable targets OG5_129542 All targets in OG5_129542
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Peripheral-type benzodiazepine receptor   169 aa 156 aa 25.6 %
Echinococcus granulosus vacuolar h atpase Peripheral-type benzodiazepine receptor   169 aa 137 aa 25.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0322 0.1079 0.1079
Brugia malayi hypothetical protein 0.013 0.0288 0.0288
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1166 0.4559 1
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.2485 1 1
Brugia malayi TspO/MBR family protein 0.0322 0.1079 0.1079
Echinococcus multilocularis Niemann Pick C1 protein 0.1023 0.3971 0.3943
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.1023 0.3971 0.3971
Brugia malayi CHE-14 protein 0.1023 0.3971 0.3971
Loa Loa (eye worm) plexin A 0.0071 0.0045 0.0045
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1166 0.4559 1
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.2485 1 0.5
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.2485 1 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.2485 1 0.5
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.2485 1 1
Echinococcus multilocularis protein dispatched 1 0.1023 0.3971 0.3943
Echinococcus granulosus sterol regulatory element binding protein 0.1023 0.3971 0.3943
Loa Loa (eye worm) hypothetical protein 0.2485 1 1
Schistosoma mansoni peripheral-type benzodiazepine receptor 0.0322 0.1079 0.1079
Loa Loa (eye worm) hypothetical protein 0.0322 0.1079 0.1079
Loa Loa (eye worm) hypothetical protein 0.0322 0.1079 0.1079
Schistosoma mansoni patched 1 0.1023 0.3971 0.3971
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.2485 1 0.5
Brugia malayi plexin A 0.0071 0.0045 0.0045
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.2485 1 1
Onchocerca volvulus 0.0322 0.1079 1
Onchocerca volvulus 0.0322 0.1079 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.1023 0.3971 0.3971
Echinococcus granulosus translocator protein 0.0322 0.1079 0.1038
Onchocerca volvulus 0.0322 0.1079 1
Echinococcus granulosus Niemann Pick C1 protein 0.1023 0.3971 0.3943
Echinococcus multilocularis translocator protein 0.0322 0.1079 0.1038
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.2485 1 1
Echinococcus multilocularis protein patched 0.1023 0.3971 0.3943
Loa Loa (eye worm) hypothetical protein 0.0322 0.1079 0.1079
Onchocerca volvulus 0.0322 0.1079 1
Loa Loa (eye worm) hypothetical protein 0.1023 0.3971 0.3971
Echinococcus multilocularis sterol regulatory element binding protein 0.1023 0.3971 0.3943
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.1166 0.4559 0.5
Echinococcus granulosus Protein patched homolog 1 0.1023 0.3971 0.3943
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1166 0.4559 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = -6.26 In vitro binding affinity (pIC50) was tested against peripheral benzodiazepine receptor (PBR) in rat. ChEMBL. 9288173
IC50 (binding) = 550 nM In vitro displacement of [3H]-PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex ChEMBL. 9288173
IC50 (binding) = 550 nM Test in vitro, for potential ability to displace [3H]-1 from PBR in rat brain cortex ChEMBL. 11312914
IC50 (binding) = 550 nM In vitro displacement of [3H]-PK11195 from the peripheral benzodiazepine receptor (PBR) in rat cortex ChEMBL. 9288173
IC50 (binding) = 550 nM Test in vitro, for potential ability to displace [3H]-1 from PBR in rat brain cortex ChEMBL. 11312914
Log IC50 (binding) = 6.26 In vitro binding affinity (pIC50) was tested against peripheral benzodiazepine receptor (PBR) in rat. ChEMBL. 9288173

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

2 literature references were collected for this gene.

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