Detailed information for compound 1508628

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 504.624 | Formula: C28H36N6O3
  • H donors: 2 H acceptors: 3 LogP: 2.78 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCc1ccc(c(c1)N(c1ccnc(n1)Nc1cc(CN2CCOCC2)cc(c1)N1CCOCC1)C)C
  • InChi: 1S/C28H36N6O3/c1-21-3-4-22(20-35)17-26(21)32(2)27-5-6-29-28(31-27)30-24-15-23(19-33-7-11-36-12-8-33)16-25(18-24)34-9-13-37-14-10-34/h3-6,15-18,35H,7-14,19-20H2,1-2H3,(H,29,30,31)
  • InChiKey: JQTSMXRKIUPZQM-UHFFFAOYSA-N  

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 EPH receptor B4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) TK/EPH protein kinase Get druggable targets OG5_126715 All targets in OG5_126715
Schistosoma mansoni ephrin receptor Get druggable targets OG5_126715 All targets in OG5_126715
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126715 All targets in OG5_126715
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126715 All targets in OG5_126715
Echinococcus granulosus ephrin type A receptor 4 A Get druggable targets OG5_126715 All targets in OG5_126715
Onchocerca volvulus Get druggable targets OG5_126715 All targets in OG5_126715
Schistosoma japonicum ko:K05109 Eph receptor A8, putative Get druggable targets OG5_126715 All targets in OG5_126715
Brugia malayi ephrin receptor 1 precursor Get druggable targets OG5_126715 All targets in OG5_126715
Echinococcus multilocularis ephrin type A receptor 4 A Get druggable targets OG5_126715 All targets in OG5_126715

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
Mycobacterium tuberculosis Probable replicative DNA helicase DnaB 0.1642 0.9387 0.9379
Loa Loa (eye worm) hypothetical protein 0.0298 0.1627 1
Echinococcus granulosus muscleblind protein 0.0298 0.1627 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0117 0.5
Trichomonas vaginalis esterase, putative 0.0036 0.0117 0.5
Onchocerca volvulus Huntingtin homolog 0.0124 0.0622 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0232 0.1249 0.1145
Loa Loa (eye worm) hypothetical protein 0.0087 0.0411 0.2037
Loa Loa (eye worm) hypothetical protein 0.0066 0.0287 0.1224
Treponema pallidum recombinase A 0.0106 0.052 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0117 0.0173
Loa Loa (eye worm) TK/EPH protein kinase 0.0085 0.0396 0.1934
Onchocerca volvulus 0.0066 0.0287 0.3375
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.0261 0.0146
Chlamydia trachomatis recombinase RecA 0.0106 0.052 0.5
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0117 0.5
Loa Loa (eye worm) hypothetical protein 0.0124 0.0622 0.3414
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0088 0.0414 1
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0088 0.0414 0.2054
Entamoeba histolytica protein kinase, putative 0.0088 0.0414 1
Schistosoma mansoni hypothetical protein 0.0167 0.087 1
Schistosoma mansoni ephrin receptor 0.0067 0.0291 0.2318
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.0261 0.0955
Mycobacterium leprae RECA PROTEIN (RECOMBINASE A) [CONTAINS: Mle RECA INTEIN]. 0.0106 0.052 0.119
Echinococcus granulosus ephrin type A receptor 4 A 0.0082 0.0382 0.1756
Echinococcus multilocularis muscleblind protein 0.0298 0.1627 1
Echinococcus granulosus dual specificity 0.0088 0.0414 0.1967
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0117 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0623 0.3504 1
Brugia malayi beta-lactamase family protein 0.0036 0.0117 0.0173
Entamoeba histolytica protein kinase domain containing protein 0.0088 0.0414 1
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0117 0.5
Brugia malayi Protein kinase domain containing protein 0.0088 0.0414 0.2106
Mycobacterium ulcerans recombinase A 0.0106 0.052 1
Echinococcus multilocularis muscleblind protein 1 0.0298 0.1627 1
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0117 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0117 0.0108
Brugia malayi Muscleblind-like protein 0.0298 0.1627 1
Brugia malayi hypothetical protein 0.0124 0.0622 0.3457
Brugia malayi beta-lactamase 0.0036 0.0117 0.0173
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0117 0.0668
Loa Loa (eye worm) hypothetical protein 0.0036 0.0117 0.0108
Echinococcus multilocularis dual specificity 0.0088 0.0414 0.1967
Wolbachia endosymbiont of Brugia malayi recombinase A 0.0106 0.052 0.5
Loa Loa (eye worm) hypothetical protein 0.0087 0.0411 0.2037
Loa Loa (eye worm) hypothetical protein 0.0036 0.0117 0.0108
Loa Loa (eye worm) hypothetical protein 0.0036 0.0117 0.0108
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0261 0.3577
Loa Loa (eye worm) beta-lactamase 0.0036 0.0117 0.0108
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0117 0.0668
Schistosoma mansoni serine/threonine protein kinase 0.0088 0.0414 0.3946
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0088 0.0414 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0117 0.0108
Echinococcus granulosus geminin 0.0167 0.087 0.4985
Brugia malayi beta-lactamase family protein 0.0036 0.0117 0.0173
Loa Loa (eye worm) hypothetical protein 0.0036 0.0117 0.0108
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0261 0.1915
Loa Loa (eye worm) hypothetical protein 0.0124 0.0622 0.3414
Schistosoma mansoni hypothetical protein 0.0167 0.087 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.0261 0.4853
Entamoeba histolytica protein kinase, putative 0.0088 0.0414 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0117 0.0108
Echinococcus multilocularis ephrin type A receptor 4 A 0.0082 0.0382 0.1756
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0261 0.3577
Loa Loa (eye worm) hypothetical protein 0.0298 0.1627 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.0261 0.0955
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0261 0.3577
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0117 0.5
Echinococcus multilocularis geminin 0.0167 0.087 0.4985
Entamoeba histolytica hypothetical protein 0.0088 0.0414 1
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0261 0.1915
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0088 0.0414 1
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0117 0.0668
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.0261 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0088 0.0414 1
Onchocerca volvulus Huntingtin homolog 0.0124 0.0622 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.006 uM Inhibition of human EPHB4 ChEMBL. 21441027
IC50 (binding) = 0.025 uM Inhibition of human EphB4 autophosphorylation expressed in CHOK1 cells ChEMBL. 21441027

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

1 literature reference was collected for this gene.

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