Detailed information for compound 509578

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 444.439 | Formula: C24H20N4O5
  • H donors: 0 H acceptors: 3 LogP: 2.39 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2c(cc1OC)c1cnc3c(c1n(c2=O)CCn1ccnc1)cc1c(c3)OCO1
  • InChi: 1S/C24H20N4O5/c1-30-19-7-14-15(8-20(19)31-2)24(29)28(6-5-27-4-3-25-12-27)23-16-9-21-22(33-13-32-21)10-18(16)26-11-17(14)23/h3-4,7-12H,5-6,13H2,1-2H3
  • InChiKey: APDXFXXOVBLTHB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Echinococcus multilocularis musashi 0.0032 0.4989 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.1991 0.2596
Loa Loa (eye worm) hypothetical protein 0.0015 0.2093 0.2849
Loa Loa (eye worm) hypothetical protein 0.0032 0.4989 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 1
Brugia malayi Intermediate filament tail domain containing protein 0.0032 0.4989 1
Echinococcus granulosus lamin dm0 0.0032 0.4989 1
Schistosoma mansoni intermediate filament proteins 0.0032 0.4989 0.4934
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0525 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0939 0.07
Echinococcus multilocularis lamin 0.0032 0.4989 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0525 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0525 1
Schistosoma mansoni lamin 0.0032 0.4989 0.4934
Echinococcus granulosus lamin 0.0032 0.4989 1
Brugia malayi CXXC zinc finger family protein 0.0028 0.4393 0.8535
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 1
Schistosoma mansoni cpg binding protein 0.0028 0.4393 0.4331
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.239 0.3583
Onchocerca volvulus 0.0032 0.4989 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0525 1
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0015 0.2093 0.335
Onchocerca volvulus 0.0032 0.4989 1
Schistosoma mansoni cpg binding protein 0.003 0.4678 0.4619
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.8867 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 1
Loa Loa (eye worm) intermediate filament protein 0.0032 0.4989 1
Echinococcus granulosus intermediate filament protein 0.0032 0.4989 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0525 1
Echinococcus granulosus cpg binding protein 0.003 0.4678 0.9286
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0525 1
Schistosoma mansoni cpg binding protein 0.003 0.4678 0.4619
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0525 1
Trichomonas vaginalis helicase, putative 0.0006 0.0525 1
Brugia malayi intermediate filament protein 0.0032 0.4989 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0634 0.0531
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0032 0.4989 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.1991 0.2596
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0525 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 1
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0015 0.2093 0.335
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0939 0.07
Schistosoma mansoni lamin 0.0032 0.4989 0.4934
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.4887 0.9747
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 1
Echinococcus multilocularis lamin dm0 0.0032 0.4989 1
Echinococcus multilocularis cpg binding protein 0.003 0.4678 0.9286
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.4393 0.8528
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.239 0.3614

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 2.3 Effect on human topoisomerase 1 expressed in Sf9 insect cells assessed as effective concentration required for 10% cleavage of plasmid DNA relative to topotecan ChEMBL. 19299037
Activity (binding) = 2.3 Effect on human topoisomerase 1-mediated plasmid DNA cleavage relative to topotecan ChEMBL. 18511275
Activity (binding) = 2.3 Effect on human topoisomerase 1-mediated plasmid DNA cleavage relative to topotecan ChEMBL. 18511275
IC50 (functional) = 0.2 nM Cytotoxicity against human P388 cells ChEMBL. 18511275
IC50 (functional) = 0.2 nM Cytotoxicity against human P388 cells ChEMBL. 18511275
IC50 (functional) = 0.21 nM Cytotoxicity against human RPMI-8240 cells ChEMBL. 18511275
IC50 (functional) > 10 nM Cytotoxicity against human camptothecin-resistant CPT-K5 cells ChEMBL. 18511275
IC50 (functional) > 10 nM Cytotoxicity against human camptothecin-resistant P388/CPT45 cells ChEMBL. 18511275
IC50 (functional) = 0.2 uM Cytotoxicity against mouse P388 cells after 4 days by MTT assay ChEMBL. 19299037

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 18511275

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

2 literature references were collected for this gene.

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