Detailed information for compound 326521

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 449.499 | Formula: C25H27N3O5
  • H donors: 0 H acceptors: 2 LogP: 3.44 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(CCn1c(=O)c2c3cc4OCOc4cc3ncc2c2c1cc(OC)c(c2)OC)CC
  • InChi: 1S/C25H27N3O5/c1-5-27(6-2)7-8-28-19-12-21(31-4)20(30-3)9-15(19)17-13-26-18-11-23-22(32-14-33-23)10-16(18)24(17)25(28)29/h9-13H,5-8,14H2,1-4H3
  • InChiKey: AKWKSMIGDMSRNA-UHFFFAOYSA-N  

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 microtubule associated protein 2 0.0735 1 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0034 0.0026 0.0026
Brugia malayi Latrophilin receptor protein 2 0.0034 0.0026 0.0076
Echinococcus multilocularis GPCR, family 2 0.0034 0.0026 0.0026
Schistosoma mansoni hypothetical protein 0.0034 0.0026 0.0026
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.0026 0.0076
Loa Loa (eye worm) hypothetical protein 0.0437 0.5763 1
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0437 0.5763 1
Brugia malayi latrophilin 2 splice variant baaae 0.0073 0.058 0.1716
Trichomonas vaginalis set domain proteins, putative 0.0252 0.3136 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0034 0.0026 0.0026
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.027 0.3381 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0197 0.2348 0.2348
Brugia malayi Pre-SET motif family protein 0.0222 0.27 0.7987
Schistosoma mansoni hypothetical protein 0.0034 0.0026 0.0026
Brugia malayi Calcitonin receptor-like protein seb-1 0.0106 0.1058 0.3129
Loa Loa (eye worm) hypothetical protein 0.0437 0.5763 1
Toxoplasma gondii hypothetical protein 0.0437 0.5763 1
Schistosoma mansoni microtubule-associated protein tau 0.0735 1 1
Loa Loa (eye worm) hypothetical protein 0.027 0.3381 0.5867
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0222 0.27 0.4686
Plasmodium vivax SET domain protein, putative 0.0032 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0437 0.5763 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0026 0.0045
Echinococcus granulosus GPCR family 2 0.0034 0.0026 0.0026
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0106 0.1058 0.1836
Schistosoma mansoni hypothetical protein 0.0034 0.0026 0.0026
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0197 0.2348 0.2348
Onchocerca volvulus 0.0252 0.3136 1
Schistosoma mansoni hypothetical protein 0.0034 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.0073 0.058 0.1007
Schistosoma mansoni hypothetical protein 0.0073 0.058 0.058
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.0026 0.0045

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.003 uM Concentration required to inhibit cell proliferation in RPM18402 tumor cell line ChEMBL. 15482929
IC50 (functional) = 0.003 uM Concentration required to inhibit cell proliferation in P388 tumor cell line ChEMBL. 15482929
IC50 (functional) = 0.003 uM Concentration required to inhibit cell proliferation in KB3-1 tumor cell line ChEMBL. 15482929
IC50 (functional) = 0.003 uM Concentration required to inhibit cell proliferation in RPM18402 tumor cell line ChEMBL. 15482929
IC50 (functional) = 0.003 uM Concentration required to inhibit cell proliferation in P388 tumor cell line ChEMBL. 15482929
IC50 (functional) = 0.003 uM Concentration required to inhibit cell proliferation in KB3-1 tumor cell line ChEMBL. 15482929
IC50 (functional) = 0.005 uM Concentration required to inhibit cell proliferation in KBH5.0 tumor cell line; overexpress BCRP ChEMBL. 15482929
IC50 (functional) = 0.005 uM Concentration required to inhibit cell proliferation in KBH5.0 tumor cell line; overexpress BCRP ChEMBL. 15482929
IC50 (functional) = 0.01 uM Concentration required to inhibit cell proliferation in KBV-1 tumor cell line; overexpress MDR1 ChEMBL. 15482929
IC50 (functional) = 0.01 uM Concentration required to inhibit cell proliferation in KBV-1 tumor cell line; overexpress MDR1 ChEMBL. 15482929
IC50 (functional) = 0.03 uM Concentration required to inhibit cell proliferation in P388/CPT-45 tumor cell line; camptothecin resistant ChEMBL. 15482929
IC50 (functional) = 0.9 uM Concentration required to inhibit cell proliferation in CPT-K5 tumor cell line; camptothecin resistant ChEMBL. 15482929
IC50 (functional) = 0.9 uM Concentration required to inhibit cell proliferation in CPT-K5 tumor cell line; camptothecin resistant ChEMBL. 15482929
REC (binding) = 0.7 Relative effective concentration to cleave plasmid DNA with human topoisomerase I; compared to camptothecin=1 ChEMBL. 15482929
REC (binding) = 0.7 Relative effective concentration to cleave plasmid DNA with human topoisomerase I; compared to camptothecin=1 ChEMBL. 15482929

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 15482929
Homo sapiens ChEMBL23 15482929

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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