Detailed information for compound 1959513

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 489.628 | Formula: C25H35N3O5S
  • H donors: 0 H acceptors: 1 LogP: 4.42 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCN(c1c(OC)nn2c1scc2c1c(OC)cc(cc1OC)COC)C1CCCCC1
  • InChi: 1S/C25H35N3O5S/c1-29-12-11-27(18-9-7-6-8-10-18)23-24(33-5)26-28-19(16-34-25(23)28)22-20(31-3)13-17(15-30-2)14-21(22)32-4/h13-14,16,18H,6-12,15H2,1-5H3
  • InChiKey: WOKAPKBVNSQNPE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens corticotropin releasing hormone receptor 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
Schistosoma japonicum IPR001879,Hormone receptor, extracellular,domain-containing Get druggable targets OG5_130760 All targets in OG5_130760
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130760 All targets in OG5_130760
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c corticotropin releasing hormone receptor 1 444 aa 445 aa 25.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.041 0.0497
Schistosoma mansoni hypothetical protein 0.0026 0.0704 0.0829
Schistosoma mansoni transcription factor LCR-F1 0.0026 0.0704 0.0829
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0199 0.8014 1
Mycobacterium leprae Possible regulatory protein 0.0009 0 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0199 0.8014 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0199 0.8014 1
Schistosoma mansoni single-minded 0.0036 0.1131 0.1365
Echinococcus granulosus GPCR family 2 0.0019 0.041 0.0497
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0199 0.8014 1
Plasmodium falciparum eukaryotic initiation factor 4A 0.0199 0.8014 1
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.001 0.0043 0.0052
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0199 0.8014 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2154 0.2154
Onchocerca volvulus 0.0172 0.6897 0.8606
Loa Loa (eye worm) hypoxia-induced factor 1 0.0112 0.4332 0.4332
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.041 0.0369
Brugia malayi isocitrate dehydrogenase 0.0011 0.0086 0.0044
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0011 0.0086 0.0108
Loa Loa (eye worm) hypothetical protein 0.0245 1 1
Schistosoma mansoni hypothetical protein 0.0019 0.041 0.0461
Schistosoma mansoni aryl hydrocarbon receptor 0.0036 0.1131 0.1365
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0011 0.0086 0.0105
Echinococcus granulosus single minded 2 0.0027 0.0734 0.0889
Plasmodium vivax RNA helicase-1, putative 0.0199 0.8014 1
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0199 0.8014 0.9706
Schistosoma mansoni hypothetical protein 0.0122 0.4788 0.5954
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0011 0.0086 0.0105
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0199 0.8014 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0204 0.8256 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0011 0.0086 0.0105
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0199 0.8014 0.9706
Mycobacterium ulcerans putative regulatory protein 0.0027 0.0734 0.5
Brugia malayi PAS domain containing protein 0.0036 0.1131 0.1093
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0011 0.0086 0.0105
Loa Loa (eye worm) hypothetical protein 0.0121 0.4729 0.4729
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0199 0.8014 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0011 0.0086 0.0108
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0009 0 0.5
Echinococcus multilocularis geminin 0.0122 0.4788 0.58
Echinococcus multilocularis Ankyrin 0.001 0.0047 0.0056
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0199 0.8014 1
Brugia malayi eukaryotic initiation factor 4A 0.0199 0.8014 0.8005
Brugia malayi Protein kinase domain containing protein 0.001 0.0043 0.000000025619
Brugia malayi Isocitrate dehydrogenase 0.0011 0.0086 0.0044
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1347 0.1309
Echinococcus granulosus eukaryotic initiation factor 4A 0.0199 0.8014 0.9706
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.001 0.0043 0.0043
Brugia malayi hypothetical protein 0.0026 0.0704 0.0664
Brugia malayi bHLH-PAS transcription factor 0.0027 0.0734 0.0694
Brugia malayi Pax transcription factor protein 2 0.0172 0.6897 0.6883
Loa Loa (eye worm) hypothetical protein 0.0041 0.1347 0.1347
Brugia malayi Death domain containing protein 0.001 0.0043 0.000000025619
Echinococcus granulosus death domain containing protein 0.001 0.0043 0.0052
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0199 0.8014 1
Treponema pallidum ATP-dependent RNA helicase 0.0199 0.8014 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0026 0.0704 0.0852
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.001 0.0043 0.0052
Loa Loa (eye worm) hypothetical protein 0.001 0.0043 0.0043
Onchocerca volvulus 0.0027 0.0734 0.0916
Schistosoma mansoni ankyrin 23/unc44 0.001 0.0043 0.000000032003
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0026 0.0704 0.0852
Schistosoma mansoni hypothetical protein 0.0041 0.1347 0.1636
Loa Loa (eye worm) isocitrate dehydrogenase 0.0011 0.0086 0.0086
Echinococcus granulosus nuclear factor of activated T cells 5 0.016 0.6364 0.7707
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0199 0.8014 1
Schistosoma mansoni hypothetical protein 0.0019 0.041 0.0461
Echinococcus granulosus Ankyrin 0.001 0.0047 0.0056
Echinococcus multilocularis GPCR, family 2 0.0019 0.041 0.0497
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.041 0.0497
Brugia malayi Uncoordinated protein 44 0.001 0.0043 0.000000025619
Onchocerca volvulus Netrin receptor homolog 0.001 0.0043 0.0053
Brugia malayi hypoxia-induced factor 1 0.0112 0.4332 0.4308
Echinococcus granulosus netrin receptor unc 5 0.001 0.0043 0.0052
Brugia malayi Latrophilin receptor protein 2 0.0019 0.041 0.0369
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0199 0.8014 1
Brugia malayi hypothetical protein 0.0121 0.4729 0.4707
Loa Loa (eye worm) pax transcription factor protein 2 0.0172 0.6897 0.6897
Echinococcus multilocularis nuclear factor of activated T cells 5 0.016 0.6364 0.7707
Loa Loa (eye worm) hypothetical protein 0.001 0.0047 0.0047
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0011 0.0086 0.0055
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.001 0.0047 0.0005
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0011 0.0086 0.0105
Loa Loa (eye worm) hypothetical protein 0.0199 0.8014 0.8014
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0199 0.8014 1
Schistosoma mansoni hypothetical protein 0.0019 0.041 0.0461
Leishmania major eukaryotic initiation factor 4a, putative 0.0199 0.8014 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2154 0.212
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0011 0.0086 0.0108
Echinococcus multilocularis transfer RNA-Lys 0.0027 0.0734 0.0889
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0011 0.0086 0.0105
Schistosoma mansoni hypothetical protein 0.0122 0.4788 0.5954
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0199 0.8014 1
Echinococcus multilocularis netrin receptor unc 5 0.001 0.0043 0.0052
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0199 0.8014 1
Schistosoma mansoni hypothetical protein 0.0019 0.041 0.0461
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.041 0.041
Echinococcus granulosus geminin 0.0122 0.4788 0.58
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0204 0.8256 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.041 0.041
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0199 0.8014 0.9706

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 20 nM BindingDB_Patents: Binding Assay. A binding competition experiment with CRF was conducted by the SPA (GE Healthcare) method using a 96-well plate. 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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