Detailed information for compound 1770496

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 374.434 | Formula: C26H18N2O
  • H donors: 0 H acceptors: 1 LogP: 6.47 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)C(n1cnc2c1cccc2)c1ccc2c(c1)c1ccccc1o2
  • InChi: 1S/C26H18N2O/c1-2-8-18(9-3-1)26(28-17-27-22-11-5-6-12-23(22)28)19-14-15-25-21(16-19)20-10-4-7-13-24(20)29-25/h1-17,26H
  • InChiKey: KTACBVGGWRDAFX-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 granulosus protein kinase shaggy 0.0047 0.0063 0.0328
Brugia malayi intracellular kinase 0.0047 0.0063 0.0054
Echinococcus multilocularis neuropeptide receptor A26 0.0518 0.1928 1
Brugia malayi jmjC domain containing protein 0.0066 0.0139 0.013
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0037 0.0025 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.01 0.0091
Plasmodium falciparum glycogen synthase kinase 3 0.0047 0.0063 0.003
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0042 0.296
Entamoeba histolytica protein kinase domain containing protein 0.0047 0.0063 0.003
Brugia malayi Inositol-1 0.0041 0.0042 0.0033
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.1092 0.4196 0.4191
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0041 0.0042 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0066 0.0139 0.295
Loa Loa (eye worm) hypothetical protein 0.0167 0.0541 0.0532
Echinococcus granulosus lysine specific demethylase 5A 0.0066 0.0139 0.0723
Leishmania major macrophage migration inhibitory factor-like protein 0.256 1 1
Echinococcus granulosus neuropeptide receptor A26 0.0518 0.1928 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0066 0.0139 0.295
Toxoplasma gondii macrophage migration inhibitory factor, putative 0.256 1 1
Echinococcus multilocularis neuropeptide s receptor 0.0518 0.1928 1
Schistosoma mansoni lipoxygenase 0.0092 0.0244 0.5768
Trichomonas vaginalis CMGC family protein kinase 0.0047 0.0063 0.003
Trichomonas vaginalis inositol monophosphatase, putative 0.0041 0.0042 0.0009
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0066 0.0139 0.0558
Schistosoma mansoni inositol monophosphatase 0.0041 0.0042 0.0341
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0047 0.0063 0.0156
Plasmodium vivax glycogen synthase kinase 3, putative 0.0047 0.0063 0.003
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0042 0.296
Loa Loa (eye worm) hypothetical protein 0.0038 0.003 0.0021
Echinococcus multilocularis inositol monophosphatase 1 0.0041 0.0042 0.0046
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0047 0.0063 0.003
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 0.0042 0.0009
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0047 0.0063 0.003
Echinococcus granulosus muscleblind protein 0.0167 0.0541 0.2805
Leishmania major macrophage migration inhibitory factor-like protein 0.256 1 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0066 0.0139 0.013
Plasmodium falciparum macrophage migration inhibitory factor 0.256 1 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0041 0.0042 0.5
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0037 0.0025 0.5
Loa Loa (eye worm) hypothetical protein 0.0167 0.0541 0.0532
Brugia malayi jmjC domain containing protein 0.0066 0.0139 0.013
Schistosoma mansoni transcription factor btf3 0.0039 0.0034 0.0106
Loa Loa (eye worm) ICD-1 protein 0.0039 0.0034 0.0025
Entamoeba histolytica protein kinase domain containing protein 0.0047 0.0063 0.003
Echinococcus granulosus inositol monophosphatase 1 0.0041 0.0042 0.022
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.003 0.0021
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative 0.256 1 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0066 0.0139 0.0558
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0041 0.0042 0.0009
Schistosoma mansoni lipoxygenase 0.0132 0.0401 1
Giardia lamblia Macrophage migration inhibitory factor 0.256 1 1
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0047 0.0063 0.0328
Brugia malayi beta-NAC-like protein 0.0039 0.0034 0.0025
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 0.0042 0.0009
Echinococcus multilocularis protein kinase shaggy 0.0047 0.0063 0.0156
Onchocerca volvulus 0.0047 0.0063 0.5
Echinococcus granulosus neuropeptide s receptor 0.0518 0.1928 1
Echinococcus granulosus transcription factor btf3 0.0039 0.0034 0.0175
Brugia malayi Muscleblind-like protein 0.0167 0.0541 0.0532
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0041 0.0042 0.0009
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0047 0.0063 0.09
Loa Loa (eye worm) macrophage migration inhibitory factor 0.256 1 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0047 0.0063 0.0054
Trichomonas vaginalis conserved hypothetical protein 0.256 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.01 0.0091
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0132 0.0401 0.2082
Loa Loa (eye worm) hypothetical protein 0.0056 0.01 0.0091
Plasmodium vivax macrophage migration inhibitory factor, putative 0.256 1 1
Entamoeba histolytica protein kinase, putative 0.0047 0.0063 0.003
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0066 0.0139 0.0723
Echinococcus multilocularis muscleblind protein 0.0167 0.0541 0.2677
Trichomonas vaginalis CMGC family protein kinase 0.0047 0.0063 0.003
Trypanosoma brucei protein kinase, putative 0.0047 0.0063 1
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.1092 0.4196 0.4191
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0132 0.0401 0.1941
Schistosoma mansoni inositol monophosphatase 0.0041 0.0042 0.0341
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0047 0.0063 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0042 0.296
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0047 0.0063 0.0054
Loa Loa (eye worm) inositol-1 0.0041 0.0042 0.0033
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.01 0.0091
Echinococcus multilocularis muscleblind protein 1 0.0167 0.0541 0.2677
Entamoeba histolytica macrophage migration inhibitory factor-like protein 0.256 1 1
Schistosoma mansoni jumonji domain containing protein 0.0066 0.0139 0.295
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0042 0.0009

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 17.22 uM Cytotoxicity against human HL60 cells after 48 hrs by MTT assay ChEMBL. 23831807
IC50 (functional) = 25.43 uM Cytotoxicity against human SMMC7721 cells after 48 hrs by MTT assay ChEMBL. 23831807

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23831807

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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