Detailed information for compound 606192

Basic information

Technical information
  • TDR Targets ID: 606192
  • Name: 2-(3,4-dimethylphenyl)-N-methyl-1-oxo-N-(phen ylmethyl)isoquinoline-4-carboxamide
  • MW: 396.481 | Formula: C26H24N2O2
  • H donors: 0 H acceptors: 2 LogP: 4.48 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(C(=O)c1cn(c2ccc(c(c2)C)C)c(=O)c2c1cccc2)Cc1ccccc1
  • InChi: 1S/C26H24N2O2/c1-18-13-14-21(15-19(18)2)28-17-24(22-11-7-8-12-23(22)26(28)30)25(29)27(3)16-20-9-5-4-6-10-20/h4-15,17H,16H2,1-3H3
  • InChiKey: HXGJURPHSCKZIF-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-(3,4-dimethylphenyl)-N-methyl-1-oxo-N-(phenylmethyl)-4-isoquinolinecarboxamide
  • N-(benzyl)-2-(3,4-dimethylphenyl)-1-keto-N-methyl-isoquinoline-4-carboxamide
  • Oprea1_529854

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
Plasmodium vivax pyruvate kinase 2, putative 0.00107725 0.00935525 0.207672
Schistosoma mansoni pyruvate kinase 0.00107725 0.00935525 0.00956839
Leishmania major pyruvate kinase 0.00219369 0.0450481 0.5
Schistosoma mansoni bromodomain containing protein 0.00152879 0.023791 0.024333
Leishmania major pyruvate kinase 0.00219369 0.0450481 0.5
Echinococcus granulosus pyruvate kinase 0.00219369 0.0450481 0.0460745
Loa Loa (eye worm) hypothetical protein 0.00219369 0.0450481 0.0450481
Brugia malayi Pyruvate kinase, M2 isozyme 0.00219369 0.0450481 0.0450481
Echinococcus granulosus zinc finger protein 0.00152879 0.023791 0.024333
Trypanosoma cruzi pyruvate kinase 2, putative 0.00219369 0.0450481 1
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.00219369 0.0450481 0.5
Loa Loa (eye worm) hypothetical protein 0.00152879 0.023791 0.023791
Toxoplasma gondii pyruvate kinase PyK1 0.00219369 0.0450481 1
Trypanosoma brucei pyruvate kinase 1, putative 0.00219369 0.0450481 1
Mycobacterium leprae Probable pyruvate kinase PykA 0.00219369 0.0450481 0.5
Toxoplasma gondii pyruvate kinase PyKII 0.00107725 0.00935525 0.207672
Giardia lamblia Pyruvate kinase 0.00219369 0.0450481 1
Schistosoma mansoni pyruvate kinase 0.00219369 0.0450481 0.0460745
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.00152879 0.023791 0.024333
Onchocerca volvulus Pyruvate kinase homolog 0.00219369 0.0450481 0.0450481
Schistosoma mansoni zinc finger protein 0.00152879 0.023791 0.024333
Echinococcus multilocularis pyruvate kinase 0.00219369 0.0450481 0.0460745
Loa Loa (eye worm) hypothetical protein 0.00154883 0.0244318 0.0244318
Entamoeba histolytica pyruvate kinase, putative 0.00154883 0.0244318 1
Brugia malayi Bromodomain containing protein 0.0320638 1 1
Plasmodium falciparum pyruvate kinase 0.00219369 0.0450481 1
Echinococcus granulosus pyruvate kinase 0.00219369 0.0450481 0.0460745
Echinococcus granulosus pyruvate kinase 0.00107725 0.00935525 0.00956839
Brugia malayi Pyruvate kinase, muscle isozyme 0.00219369 0.0450481 0.0450481
Loa Loa (eye worm) pyruvate kinase 0.00219369 0.0450481 0.0450481
Schistosoma mansoni bromodomain containing protein 0.00152879 0.023791 0.024333
Echinococcus multilocularis zinc finger protein 0.00152879 0.023791 0.024333
Mycobacterium ulcerans pyruvate kinase 0.00219369 0.0450481 0.5
Echinococcus multilocularis pyruvate kinase 0.00107725 0.00935525 0.00956839
Plasmodium falciparum pyruvate kinase 2 0.00107725 0.00935525 0.207672
Trypanosoma cruzi pyruvate kinase 2, putative 0.00219369 0.0450481 1
Echinococcus multilocularis pyruvate kinase 0.00176131 0.0312247 0.0319361
Loa Loa (eye worm) hypothetical protein 0.0320638 1 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.00152879 0.023791 0.024333
Loa Loa (eye worm) pyruvate kinase 0.00219369 0.0450481 0.0450481
Loa Loa (eye worm) pyruvate kinase 0.00219369 0.0450481 0.0450481
Brugia malayi Bromodomain containing protein 0.00152879 0.023791 0.023791
Echinococcus multilocularis pyruvate kinase 0.00219369 0.0450481 0.0460745
Trypanosoma brucei pyruvate kinase 1 0.00219369 0.0450481 1
Echinococcus granulosus E3 ubiquitin protein ligase TRIM33 0.0313671 0.977724 1
Brugia malayi PHD-finger family protein 0.00152879 0.023791 0.023791
Plasmodium vivax pyruvate kinase, putative 0.00219369 0.0450481 1
Echinococcus multilocularis pyruvate kinase 0.00107725 0.00935525 0.00956839
Onchocerca volvulus Pyruvate kinase homolog 0.00219369 0.0450481 0.0450481
Echinococcus granulosus pyruvate kinase 0.00107725 0.00935525 0.00956839
Schistosoma mansoni pyruvate kinase 0.00219369 0.0450481 0.0460745
Loa Loa (eye worm) pyruvate kinase-PB 0.00154883 0.0244318 0.0244318
Chlamydia trachomatis pyruvate kinase 0.00219369 0.0450481 0.5
Loa Loa (eye worm) hypothetical protein 0.00152879 0.023791 0.023791
Trichomonas vaginalis pyruvate kinase, putative 0.00219369 0.0450481 1
Onchocerca volvulus Pyruvate kinase homolog 0.00219369 0.0450481 0.0450481
Echinococcus granulosus pyruvate kinase 0.00107725 0.00935525 0.00956839
Trichomonas vaginalis pyruvate kinase, putative 0.00219369 0.0450481 1
Onchocerca volvulus 0.0320638 1 1
Echinococcus multilocularis E3 ubiquitin protein ligase TRIM33 0.0313671 0.977724 1
Echinococcus multilocularis pyruvate kinase 0.00107725 0.00935525 0.00956839
Schistosoma mansoni transcription intermediary factor 1-related 0.0313671 0.977724 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence. ChEMBL. 22096101
CC50 (functional) > 100 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box. No reference
CC50 > 100 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 2.934 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) = 2.934 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) > 9.84 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) > 9.84 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IFI promiscuity index = 0 IFI promiscuity index Novartis-GNF Malaria Box. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783

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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