Detailed information for compound 213550

Basic information

Technical information
  • TDR Targets ID: 213550
  • Name: 2-[[(5-butyl-6-methyl-2-oxo-1H-pyridin-3-yl)a mino]methyl]isoindole-1,3-dione
  • MW: 339.388 | Formula: C19H21N3O3
  • H donors: 2 H acceptors: 4 LogP: 3.87 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCc1cc(NCN2C(=O)c3c(C2=O)cccc3)c(nc1C)O
  • InChi: 1S/C19H21N3O3/c1-3-4-7-13-10-16(17(23)21-12(13)2)20-11-22-18(24)14-8-5-6-9-15(14)19(22)25/h5-6,8-10,20H,3-4,7,11H2,1-2H3,(H,21,23)
  • InChiKey: KZLKQBBVGVVMHM-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[[(5-butyl-6-methyl-2-oxo-1H-pyridin-3-yl)amino]methyl]isoindoline-1,3-dione
  • 2-[[(5-butyl-2-keto-6-methyl-1H-pyridin-3-yl)amino]methyl]isoindoline-1,3-quinone
  • AIDS042877
  • 2-pyridinone deriv. 13
  • 3-[N-(Pthalimidomethyl)amino]-5-n-butyl-6-methylpyridin-2(1H)-one
  • AIDS-042877

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 reverse transcriptase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608

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 dynein-related AAA-type ATPase, putative 0.0145 0 0.5
Entamoeba histolytica hypothetical protein 0.0145 0 0.5
Plasmodium vivax circumsporozoite- and TRAP-related protein, putative 0.0145 0 0.5
Brugia malayi Cache domain containing protein 0.1573 0.1862 1
Treponema pallidum hypothetical protein 0.0145 0 0.5
Entamoeba histolytica elongation factor-2 kinase, putative 0.0145 0 0.5
Plasmodium falciparum thrombospondin-related anonymous protein 0.0145 0 0.5
Onchocerca volvulus 0.0145 0 0.5
Toxoplasma gondii microneme protein MIC2 0.0145 0 0.5
Plasmodium vivax von Willebrand factor A domain-related protein, putative 0.0145 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0145 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1573 0.1862 1
Onchocerca volvulus 0.0145 0 0.5
Onchocerca volvulus 0.0145 0 0.5
Onchocerca volvulus 0.0145 0 0.5
Onchocerca volvulus 0.0145 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0145 0 0.5
Onchocerca volvulus 0.0145 0 0.5
Echinococcus granulosus voltage dependent calcium channel subunit 0.3553 0.4445 0.4445
Plasmodium vivax thrombospondin-related anonymous protein 0.0145 0 0.5
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.1718 0.2052 0.4821
Plasmodium vivax hypothetical protein, conserved 0.0145 0 0.5
Toxoplasma gondii von Willebrand factor type A domain-containing protein 0.0145 0 0.5
Schistosoma mansoni hypothetical protein 0.1835 0.2204 0.5179
Echinococcus multilocularis voltage dependent calcium channel subunit 0.3553 0.4445 0.4445
Plasmodium falciparum circumsporozoite- and TRAP-related protein 0.0145 0 0.5
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.3408 0.4256 1
Schistosoma mansoni serine-rich repeat protein 0.1835 0.2204 0.5179
Onchocerca volvulus 0.0145 0 0.5
Treponema pallidum 76K protein 0.0145 0 0.5
Echinococcus multilocularis voltage dependent calcium channel subunit 0.7812 1 1
Plasmodium falciparum von Willebrand factor A domain-related protein 0.0145 0 0.5
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0145 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.128 uM Inhibition of HIV-1 reverse transcriptase. ChEMBL. 1279172
IC50 (binding) = 0.128 uM Inhibition of HIV-1 reverse transcriptase. ChEMBL. 1279172

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.