Detailed information for compound 502247

Basic information

Technical information
  • TDR Targets ID: 502247
  • Name: 6,7-dihydroxy-2-phenethyl-3H-isoindol-1-one
  • MW: 269.295 | Formula: C16H15NO3
  • H donors: 2 H acceptors: 3 LogP: 2.75 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N(CCc2ccccc2)Cc2c1c(O)c(cc2)O
  • InChi: 1S/C16H15NO3/c18-13-7-6-12-10-17(16(20)14(12)15(13)19)9-8-11-4-2-1-3-5-11/h1-7,18-19H,8-10H2
  • InChiKey: OAOBCLOBHIVCIK-UHFFFAOYSA-N  

Network

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Synonyms

  • 6,7-dihydroxy-2-phenethyl-isoindolin-1-one
  • 6,7-dihydroxy-2-phenethyl-1-isoindolinone
  • 6,7-dihydroxy-2-(2-phenylethyl)-3H-isoindol-1-one
  • 6,7-dihydroxy-2-(2-phenylethyl)isoindolin-1-one
  • 6,7-dihydroxy-2-(2-phenylethyl)-1-isoindolinone

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 falciparum glutathione reductase 0.0052 0 0.5
Brugia malayi glutaminase DH11.1 0.028 0.4033 0.5194
Echinococcus multilocularis geminin 0.0186 0.237 0.844
Wolbachia endosymbiont of Brugia malayi O-methyltransferase 0.0064 0.0216 0.5
Trichomonas vaginalis glutaminase, putative 0.028 0.4033 1
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0491 0.7765 0.8757
Brugia malayi Ribonuclease 2-5A family protein 0.0211 0.2809 0.3617
Mycobacterium tuberculosis Probable oxidoreductase 0.0132 0.1409 0.1589
Loa Loa (eye worm) glutaminase 0.028 0.4033 1
Entamoeba histolytica protein kinase, putative 0.0211 0.2809 0.5
Brugia malayi O-methyltransferase family protein 0.0064 0.0216 0.0278
Plasmodium vivax thioredoxin reductase, putative 0.0052 0 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0052 0 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0118 0.1175 0.1326
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0118 0.1175 0.1326
Loa Loa (eye worm) hypothetical protein 0.0064 0.0216 0.0535
Mycobacterium tuberculosis Probable reductase 0.0118 0.1175 0.1326
Schistosoma mansoni hypothetical protein 0.0186 0.237 0.5645
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0132 0.1409 1
Schistosoma mansoni hypothetical protein 0.0186 0.237 0.5645
Entamoeba histolytica protein kinase, putative 0.0211 0.2809 0.5
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0118 0.1175 0.8043
Trypanosoma brucei trypanothione reductase 0.0052 0 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0118 0.1175 0.1326
Leishmania major trypanothione reductase 0.0052 0 0.5
Loa Loa (eye worm) O-methyltransferase 0.0064 0.0216 0.0535
Mycobacterium tuberculosis Probable methyltransferase 0.0064 0.0216 0.0243
Schistosoma mansoni glutaminase 0.028 0.4033 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0132 0.1409 0.1589
Brugia malayi O-methyltransferase family protein 0.0064 0.0216 0.0278
Loa Loa (eye worm) IRE protein kinase 0.0211 0.2809 0.6964
Onchocerca volvulus 0.0064 0.0216 0.5
Brugia malayi O-methyltransferase family protein 0.0064 0.0216 0.0278
Echinococcus multilocularis serine:threonine protein kinase:endoribonuclease 0.0211 0.2809 1
Loa Loa (eye worm) glutaminase 2 0.028 0.4033 1
Onchocerca volvulus 0.0064 0.0216 0.5
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0132 0.1409 0.1589
Mycobacterium tuberculosis Probable catechol-O-methyltransferase 0.0554 0.8867 1
Brugia malayi O-methyltransferase 0.0064 0.0216 0.0278
Mycobacterium ulcerans L-lysine aminotransferase 0.0491 0.7765 0.7715
Plasmodium vivax glutathione reductase, putative 0.0052 0 0.5
Toxoplasma gondii thioredoxin reductase 0.0052 0 0.5
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0491 0.7765 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0118 0.1175 0.1326
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0118 0.1175 0.1326
Schistosoma mansoni serine/threonine protein kinase 0.0108 0.0993 0.2036
Mycobacterium ulcerans glutaminase 0.028 0.4033 0.3902
Plasmodium falciparum thioredoxin reductase 0.0052 0 0.5
Echinococcus granulosus geminin 0.0186 0.237 0.844
Echinococcus granulosus serine:threonine protein kinase:endoribonuclease 0.0211 0.2809 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 28 uM Inhibition of recombinant HIV1 integrase strand transfer activity in prescence of magnesium ChEMBL. 18095643
IC50 (binding) = 28 uM Inhibition of recombinant HIV1 integrase strand transfer activity in prescence of magnesium ChEMBL. 18095643
IC50 (binding) > 333 uM Inhibition of recombinant HIV1 integrase-mediated 3'-processing activity in prescence of magnesium ChEMBL. 18095643
IC50 (binding) > 333 uM Inhibition of recombinant HIV1 integrase-mediated 3'-processing activity in prescence of magnesium ChEMBL. 18095643

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

1 literature reference was collected for this gene.

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