Detailed information for compound 1549599

Basic information

Technical information
  • TDR Targets ID: 1549599
  • Name: 2-[8-methoxy-5-methyl-3-(4-methylphenyl)-2,4- dioxopyrimido[5,6-b]indol-1-yl]-N-(oxolan-2-y lmethyl)acetamide
  • MW: 476.524 | Formula: C26H28N4O5
  • H donors: 1 H acceptors: 3 LogP: 2.87 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)c1c(n2C)c(=O)n(c(=O)n1CC(=O)NCC1CCCO1)c1ccc(cc1)C
  • InChi: 1S/C26H28N4O5/c1-16-6-8-17(9-7-16)30-25(32)24-23(20-13-18(34-3)10-11-21(20)28(24)2)29(26(30)33)15-22(31)27-14-19-5-4-12-35-19/h6-11,13,19H,4-5,12,14-15H2,1-3H3,(H,27,31)
  • InChiKey: XZLUFWQLYGCOOF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[8-methoxy-5-methyl-3-(4-methylphenyl)-2,4-dioxo-pyrimido[5,6-b]indol-1-yl]-N-(tetrahydrofuran-2-ylmethyl)acetamide
  • 2-[8-methoxy-5-methyl-3-(4-methylphenyl)-2,4-dioxo-1-pyrimido[5,6-b]indolyl]-N-(2-tetrahydrofuranylmethyl)acetamide
  • 2-[2,4-diketo-8-methoxy-5-methyl-3-(4-methylphenyl)pyrimido[5,6-b]indol-1-yl]-N-(tetrahydrofurfuryl)acetamide
  • 2-[8-methoxy-5-methyl-3-(4-methylphenyl)-2,4-dioxo-pyrimido[5,6-b]indol-1-yl]-N-(oxolan-2-ylmethyl)ethanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major hypothetical protein, conserved 0.0025 0.1154 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0025 0.1154 0.5
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0025 0.1154 0.5
Leishmania major hypothetical protein, conserved 0.0025 0.1154 0.5
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0025 0.1154 0.1154
Trypanosoma cruzi hypothetical protein, conserved 0.0025 0.1154 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.1154 0.1154
Echinococcus multilocularis SWI:SNF matrix associated 0.0071 0.4568 1
Leishmania major hypothetical protein, conserved 0.0025 0.1154 0.5
Echinococcus granulosus ring and YY1 binding protein 0.0025 0.1154 0.2526
Trypanosoma cruzi WLM domain containing protein, putative 0.0025 0.1154 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0025 0.1154 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0025 0.1154 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0025 0.1154 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.1154 0.1154
Echinococcus multilocularis Nuclear pore complex protein Nup153 0.0025 0.1154 0.2526
Chlamydia trachomatis DNA topoisomerase I 0.0071 0.4568 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Leishmania major hypothetical protein, conserved 0.0025 0.1154 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0071 0.4568 0.5
Schistosoma mansoni zinc finger protein 0.0025 0.1154 0.2526
Trypanosoma brucei hypothetical protein, conserved 0.0025 0.1154 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0071 0.4568 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.1154 0.1154
Echinococcus multilocularis SWI:SNF matrix associated 0.0071 0.4568 1
Schistosoma mansoni brg-1 associated factor 0.0071 0.4568 1
Brugia malayi SWIB/MDM2 domain containing protein 0.0071 0.4568 0.4568
Chlamydia trachomatis SWIB complex protein 0.0071 0.4568 0.5
Echinococcus multilocularis ring and YY1 binding protein 0.0025 0.1154 0.2526
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0025 0.1154 0.1154
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0071 0.4568 0.5
Schistosoma mansoni RNA binding protein 0.0025 0.1154 0.2526
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0071 0.4568 1
Schistosoma mansoni hypothetical protein 0.0071 0.4568 1
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0025 0.1154 0.5
Schistosoma mansoni TRABID protein (C64 family) 0.0025 0.1154 0.2526
Echinococcus granulosus Zinc finger RanBP2 type 0.0025 0.1154 0.2526
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0071 0.4568 1
Schistosoma mansoni hypothetical protein 0.0025 0.1154 0.2526
Schistosoma mansoni hypothetical protein 0.0071 0.4568 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.1154 0.1154
Schistosoma mansoni fusion 0.0025 0.1154 0.2526
Brugia malayi YY1-associated factor 2 0.0025 0.1154 0.1154
Echinococcus multilocularis zinc finger protein Ran binding 0.0025 0.1154 0.2526
Echinococcus multilocularis SWI:SNF matrix associated 0.0071 0.4568 1
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0071 0.4568 1
Plasmodium vivax hypothetical protein, conserved 0.0071 0.4568 0.5
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0025 0.1154 0.5
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0071 0.4568 0.4568
Schistosoma mansoni hypothetical protein 0.0071 0.4568 1
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0071 0.4568 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Echinococcus granulosus SWI:SNF matrix associated 0.0071 0.4568 1
Echinococcus granulosus Nuclear pore complex protein Nup153 0.0025 0.1154 0.2526
Loa Loa (eye worm) brahma associated protein 0.0071 0.4568 0.4568
Trypanosoma cruzi WLM domain containing protein, putative 0.0025 0.1154 0.5
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0025 0.1154 0.1154
Brugia malayi brahma associated protein 60 kDa 0.0071 0.4568 0.4568
Trypanosoma brucei hypothetical protein, conserved 0.0025 0.1154 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0025 0.1154 0.5
Onchocerca volvulus 0.0071 0.4568 1
Brugia malayi brahma associated protein 60 kDa 0.0071 0.4568 0.4568
Loa Loa (eye worm) hypothetical protein 0.0025 0.1154 0.1154
Echinococcus multilocularis Zinc finger, RanBP2 type 0.0025 0.1154 0.2526
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0025 0.1154 0.1154
Leishmania major hypothetical protein, conserved 0.0025 0.1154 0.5
Echinococcus granulosus zinc finger protein Ran binding 0.0025 0.1154 0.2526
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0071 0.4568 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0025 0.1154 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference

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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