Detailed information for compound 1724505

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 460.565 | Formula: C28H32N2O4
  • H donors: 1 H acceptors: 2 LogP: 5.81 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCC(CC1)Oc1ccc2c(c1C)oc(=O)c(c2)NC(=O)c1cccc(c1)CC=C(C)C
  • InChi: 1S/C28H32N2O4/c1-18(2)8-9-20-6-5-7-22(16-20)27(31)29-24-17-21-10-11-25(19(3)26(21)34-28(24)32)33-23-12-14-30(4)15-13-23/h5-8,10-11,16-17,23H,9,12-15H2,1-4H3,(H,29,31)
  • InChiKey: GVDVRHYNGOUEJH-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
Loa Loa (eye worm) hypothetical protein 0.008 0.0054 0.0105
Echinococcus multilocularis transcription factor collier 0.0101 0.0243 0.0474
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0101 0.0243 0.5
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0101 0.0243 0.5
Loa Loa (eye worm) plexin A 0.0639 0.5131 1
Brugia malayi Furin-like cysteine rich region family protein 0.0179 0.095 0.1851
Loa Loa (eye worm) sema domain-containing protein 0.0231 0.142 0.2768
Loa Loa (eye worm) hypothetical protein 0.0101 0.0243 0.0474
Trichomonas vaginalis conserved hypothetical protein 0.0101 0.0243 0.5
Schistosoma mansoni fibrocystin l 0.0101 0.0243 0.0577
Loa Loa (eye worm) hypothetical protein 0.0101 0.0243 0.0474
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0112 0.034 0.034
Echinococcus multilocularis roundabout 2 0.008 0.0054 0.0105
Trichomonas vaginalis conserved hypothetical protein 0.0101 0.0243 0.5
Loa Loa (eye worm) hypothetical protein 0.0538 0.4213 0.8212
Onchocerca volvulus Tyrosine kinase homolog 0.0188 0.1034 0.096
Echinococcus multilocularis hypothetical protein 0.0231 0.142 0.2768
Brugia malayi DNA-binding protein LAG-1 0.0101 0.0243 0.0474
Brugia malayi Sema domain containing protein 0.0231 0.142 0.2768
Schistosoma mansoni tyrosine kinase 0.0112 0.034 0.0807
Loa Loa (eye worm) TK/INSR protein kinase 0.008 0.0053 0.0104
Loa Loa (eye worm) hypothetical protein 0.008 0.0054 0.0105
Loa Loa (eye worm) hypothetical protein 0.0078 0.003 0.0059
Schistosoma mansoni hypothetical protein 0.0231 0.142 0.337
Brugia malayi Sema domain containing protein 0.0231 0.142 0.2768
Onchocerca volvulus 0.0231 0.142 0.2058
Schistosoma mansoni tyrosine kinase 0.0077 0.0026 0.0062
Loa Loa (eye worm) hypothetical protein 0.0231 0.142 0.2768
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0101 0.0243 0.5
Schistosoma mansoni nephrin 0.0077 0.0024 0.0056
Schistosoma mansoni hypothetical protein 0.0101 0.0243 0.0577
Echinococcus multilocularis exocyst complex component 2 0.0101 0.0243 0.0474
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0263 0.1715 0.3342
Schistosoma mansoni hypothetical protein 0.0308 0.2119 0.5029
Echinococcus granulosus roundabout 2 0.008 0.0054 0.0054
Echinococcus granulosus semaphorin 5B 0.0231 0.142 0.142
Schistosoma mansoni tyrosine kinase 0.0077 0.0026 0.0062
Loa Loa (eye worm) hypothetical protein 0.0101 0.0243 0.0474
Loa Loa (eye worm) hypothetical protein 0.0231 0.142 0.2768
Loa Loa (eye worm) hypothetical protein 0.0308 0.2119 0.413
Brugia malayi hypothetical protein 0.0231 0.142 0.2768
Schistosoma mansoni hypothetical protein 0.0231 0.142 0.337
Echinococcus granulosus insulin receptor 0.008 0.0053 0.0053
Echinococcus granulosus exocyst complex component 2 0.0101 0.0243 0.0243
Echinococcus multilocularis neuroglian 0.0077 0.0024 0.0046
Entamoeba histolytica tyrosin kinase, putative 0.0136 0.0557 1
Loa Loa (eye worm) hypothetical protein 0.0231 0.142 0.2768
Entamoeba histolytica protein kinase domain containing protein 0.0136 0.0557 1
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0101 0.0243 0.5
Echinococcus multilocularis insulin receptor 0.008 0.0053 0.0104
Echinococcus granulosus epidermal growth factor receptor 0.0112 0.034 0.034
Echinococcus granulosus epidermal growth factor receptor 0.0179 0.095 0.095
Loa Loa (eye worm) TK/EGFR protein kinase 0.0179 0.095 0.1851
Onchocerca volvulus 0.0538 0.4213 1
Trichomonas vaginalis conserved hypothetical protein 0.0101 0.0243 0.5
Loa Loa (eye worm) sema domain-containing protein 0.0231 0.142 0.2768
Brugia malayi Plexin repeat family protein 0.0538 0.4213 0.8212
Echinococcus multilocularis semaphorin 5B 0.0231 0.142 0.2768
Schistosoma mansoni plexin 0.0308 0.2119 0.5029
Echinococcus granulosus twitchin 0.0077 0.0024 0.0024
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0078 0.003 0.003
Schistosoma mansoni tyrosine kinase 0.008 0.0053 0.0126
Loa Loa (eye worm) hypothetical protein 0.0231 0.142 0.2768
Brugia malayi Immunoglobulin I-set domain containing protein 0.0263 0.1715 0.3342
Trichomonas vaginalis conserved hypothetical protein 0.0101 0.0243 0.5
Brugia malayi Protein kinase domain containing protein 0.008 0.0053 0.0104
Brugia malayi hypothetical protein 0.0231 0.142 0.2768
Trichomonas vaginalis conserved hypothetical protein 0.0101 0.0243 0.5
Echinococcus granulosus plexin a4 0.0639 0.5131 0.5131
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0101 0.0243 0.5
Schistosoma mansoni tyrosine kinase 0.0077 0.0026 0.0062
Trichomonas vaginalis conserved hypothetical protein 0.0101 0.0243 0.5
Schistosoma mansoni cell adhesion molecule 0.0078 0.003 0.0071
Schistosoma mansoni tyrosine kinase 0.008 0.0053 0.0126
Schistosoma mansoni tyrosine kinase 0.0112 0.034 0.0807
Echinococcus multilocularis epidermal growth factor receptor 0.0179 0.095 0.1851
Brugia malayi IPT/TIG domain containing protein 0.0101 0.0243 0.0474
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.008 0.0053 0.0104
Schistosoma mansoni semaphorin 5-related 0.0231 0.142 0.337
Schistosoma mansoni hypothetical protein 0.0101 0.0243 0.0577
Schistosoma mansoni tyrosine kinase 0.0179 0.095 0.2254
Loa Loa (eye worm) hypothetical protein 0.0231 0.142 0.2768
Brugia malayi Probable exocyst complex component Sec5 0.0101 0.0243 0.0474
Echinococcus multilocularis epidermal growth factor receptor 0.0112 0.034 0.0663
Echinococcus granulosus neuroglian 0.0077 0.0024 0.0024
Trichomonas vaginalis conserved hypothetical protein 0.0101 0.0243 0.5
Loa Loa (eye worm) hypothetical protein 0.0231 0.142 0.2768
Schistosoma mansoni plexin 0.0538 0.4213 1
Echinococcus multilocularis plexin a4 0.0639 0.5131 1
Echinococcus granulosus transcription factor collier 0.0101 0.0243 0.0243
Echinococcus granulosus insulin growth factor 1 receptor beta 0.008 0.0053 0.0053
Echinococcus granulosus semaphorin 1A 0.0231 0.142 0.142
Brugia malayi plexin A 0.0639 0.5131 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.0243 0.0474

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.68 uM Antiproliferative activity against human SKBR3 cells ChEMBL. 23606927

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23606927

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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