Detailed information for compound 785503

Basic information

Technical information
  • TDR Targets ID: 785503
  • Name: 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-6 ,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1- one
  • MW: 491.579 | Formula: C28H33N3O5
  • H donors: 0 H acceptors: 3 LogP: 3.24 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2c(cn(c(=O)c2cc1OC)CC(C)C)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C
  • InChi: 1S/C28H33N3O5/c1-18(2)16-31-17-24(22-14-25(35-4)26(36-5)15-23(22)27(31)33)28(34)30-12-10-29(11-13-30)21-8-6-20(7-9-21)19(3)32/h6-9,14-15,17-18H,10-13,16H2,1-5H3
  • InChiKey: SVPSDQROLPPOSN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-isobutyl-6,7-dimethoxy-isoquinolin-1-one
  • 4-[[4-(4-acetylphenyl)-1-piperazinyl]-oxomethyl]-2-isobutyl-6,7-dimethoxy-1-isoquinolinone
  • 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-isobutyl-6,7-dimethoxy-isocarbostyril
  • 4-[4-(4-ethanoylphenyl)piperazin-1-yl]carbonyl-6,7-dimethoxy-2-(2-methylpropyl)isoquinolin-1-one
  • UNM000000727501

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
Brugia malayi Thioredoxin reductase 0.0037 0.2093 0.2881
Plasmodium falciparum glutathione reductase 0.0037 0.2093 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.7266 0.7266
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0083 0.6692 0.8468
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.2008 0.5
Toxoplasma gondii thioredoxin reductase 0.0037 0.2093 1
Loa Loa (eye worm) glutathione reductase 0.0037 0.2093 0.2881
Loa Loa (eye worm) inositol-1 0.0036 0.2008 0.2764
Mycobacterium tuberculosis Probable dehydrogenase 0.0083 0.6692 0.8468
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.7266 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0093 0.7606 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.2008 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0093 0.7606 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.4515 0.4515
Schistosoma mansoni inositol monophosphatase 0.0036 0.2008 0.2008
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0093 0.7606 1
Echinococcus multilocularis tar DNA binding protein 0.0061 0.4515 0.6214
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.7266 0.7266
Echinococcus multilocularis thioredoxin glutathione reductase 0.0037 0.2141 0.2947
Schistosoma mansoni tar DNA-binding protein 0.0061 0.4515 0.4515
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0037 0.2093 0.0758
Schistosoma mansoni tar DNA-binding protein 0.0061 0.4515 0.4515
Schistosoma mansoni tar DNA-binding protein 0.0061 0.4515 0.4515
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.2008 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0083 0.6692 0.8468
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.2008 0.2764
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.2008 0.5
Echinococcus granulosus thioredoxin glutathione reductase 0.0037 0.2141 0.2947
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.7266 1
Loa Loa (eye worm) RNA binding protein 0.0061 0.4515 0.6214
Loa Loa (eye worm) TAR-binding protein 0.0061 0.4515 0.6214
Loa Loa (eye worm) hypothetical protein 0.0048 0.3234 0.4451
Mycobacterium tuberculosis Probable reductase 0.0083 0.6692 0.8468
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.7266 0.7266
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.3234 0.4451
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.4515 0.6214
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.2008 0.2764
Loa Loa (eye worm) hypothetical protein 0.0033 0.1737 0.2391
Brugia malayi glutathione reductase 0.0037 0.2093 0.2881
Schistosoma mansoni hypothetical protein 0.0033 0.1737 0.1737
Leishmania major trypanothione reductase 0.0037 0.2093 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0089 0.7266 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0083 0.6692 0.8468
Plasmodium vivax thioredoxin reductase, putative 0.0037 0.2093 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0083 0.6692 0.8468
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0093 0.7606 1
Schistosoma mansoni inositol monophosphatase 0.0036 0.2008 0.2008
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.7266 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.3234 0.4451
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.4515 0.6214
Brugia malayi RNA binding protein 0.0061 0.4515 0.6214
Trypanosoma brucei trypanothione reductase 0.0037 0.2093 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.2008 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.3234 0.4451
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0083 0.6692 0.8468
Brugia malayi TAR-binding protein 0.0061 0.4515 0.6214
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.7266 1
Trypanosoma cruzi trypanothione reductase, putative 0.0037 0.2093 1
Loa Loa (eye worm) thioredoxin reductase 0.0037 0.2093 0.2881
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.1737 0.2391
Echinococcus granulosus tar DNA binding protein 0.0061 0.4515 0.6214
Plasmodium falciparum thioredoxin reductase 0.0037 0.2093 0.5
Schistosoma mansoni tar DNA-binding protein 0.0061 0.4515 0.4515
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0089 0.7266 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.2008 0.5
Brugia malayi Inositol-1 0.0036 0.2008 0.2764
Plasmodium vivax glutathione reductase, putative 0.0037 0.2093 0.5

Activities

No activities found for this compound.

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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