Detailed information for compound 449215

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 397.487 | Formula: C23H29N2O4+
  • H donors: 0 H acceptors: 0 LogP: 3.94 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2[n+](c1OCCCN1CCCCC1)CCc1c2cc2OCOc2c1
  • InChi: 1S/C23H29N2O4/c1-26-20-7-6-19-18-15-22-21(28-16-29-22)14-17(18)8-12-25(19)23(20)27-13-5-11-24-9-3-2-4-10-24/h6-7,14-15H,2-5,8-13,16H2,1H3/q+1
  • InChiKey: CPKXWWLAEIQOQK-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
Brugia malayi Calcitonin receptor-like protein seb-1 0.0034 0.0358 0.4303
Entamoeba histolytica hypothetical protein 0.0065 0.0831 1
Loa Loa (eye worm) MBOAT family protein 0.0065 0.0831 0.0831
Trypanosoma brucei squalene monooxygenase, putative 0.0216 0.3152 1
Schistosoma mansoni hypothetical protein 0.0023 0.0193 0.0193
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.0065 0.0831 0.0831
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0045 0.0535 0.0535
Loa Loa (eye worm) MBOAT family protein 0.0065 0.0831 0.0831
Leishmania major glycerol uptake protein, putative 0.0065 0.0831 0.2637
Loa Loa (eye worm) hypothetical protein 0.0065 0.0831 0.0831
Schistosoma mansoni hypothetical protein 0.0011 0.0003 0.0003
Loa Loa (eye worm) hhat protein 0.0065 0.0831 0.0831
Schistosoma mansoni hypothetical protein 0.0065 0.0831 0.0831
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0011 0 0.5
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0065 0.0831 0.0831
Echinococcus granulosus o acyltransferase membrane bound domain 0.0065 0.0831 0.0831
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0051 0.0622 0.0622
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0065 0.0831 1
Echinococcus multilocularis lysophospholipid acyltransferase 7 0.0065 0.0831 0.0831
Schistosoma mansoni zinc finger protein 0.0065 0.0831 0.0831
Loa Loa (eye worm) hypothetical protein 0.0065 0.0831 0.0831
Trichomonas vaginalis conserved hypothetical protein 0.0065 0.0831 1
Echinococcus granulosus geminin 0.0095 0.1293 0.1293
Entamoeba histolytica hypothetical protein, conserved 0.0065 0.0831 1
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0065 0.0831 0.0831
Echinococcus granulosus GPCR family 2 0.0011 0.0003 0.0003
Onchocerca volvulus 0.0051 0.0619 0.2889
Leishmania major squalene monooxygenase-like protein 0.0216 0.3152 1
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0065 0.0831 0.0831
Trypanosoma brucei glycerol uptake protein, putative 0.0065 0.0831 0.2637
Schistosoma mansoni protein kinase C mu 0.0051 0.0622 0.0622
Brugia malayi C1-like domain containing protein 0.0051 0.0622 0.7479
Echinococcus multilocularis Membrane bound O acyl transferase, MBOAT 0.0065 0.0831 0.0831
Leishmania major glycerol uptake protein, putative 0.0065 0.0831 0.2637
Brugia malayi latrophilin 2 splice variant baaae 0.0023 0.0193 0.2327
Brugia malayi Hhat protein 0.0065 0.0831 1
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0065 0.0831 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0642 0.0642
Trichomonas vaginalis transmembrane protein nessy, putative 0.0065 0.0831 1
Echinococcus granulosus membrane bound acyltransferase:hhat 0.0065 0.0831 0.0831
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.0065 0.0831 0.0831
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0051 0.0622 0.7479
Echinococcus multilocularis sterol O acyltransferase 1 0.0663 1 1
Schistosoma mansoni hypothetical protein 0.0011 0.0003 0.0003
Brugia malayi MBOAT family protein 0.0065 0.0831 1
Trichomonas vaginalis conserved hypothetical protein 0.0065 0.0831 1
Schistosoma mansoni sterol O-acyltransferase 1 0.0663 1 1
Trypanosoma cruzi squalene monooxygenase, putative 0.0216 0.3152 1
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0065 0.0831 1
Loa Loa (eye worm) hypothetical protein 0.0599 0.9007 0.9007
Trypanosoma cruzi GUP1, putative 0.0065 0.0831 0.2637
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0065 0.0831 0.0831
Loa Loa (eye worm) latrophilin receptor protein 2 0.0011 0.0003 0.0003
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0011 0.0003 0.0003
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0065 0.0831 1
Schistosoma mansoni hypothetical protein 0.0095 0.1293 0.1293
Loa Loa (eye worm) hypothetical protein 0.0023 0.0193 0.0193
Brugia malayi Latrophilin receptor protein 2 0.0011 0.0003 0.0034
Loa Loa (eye worm) MBOAT family protein 0.0065 0.0831 0.0831
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0011 0 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0065 0.0831 1
Echinococcus granulosus Membrane bound O acyl transferase MBOAT 0.0065 0.0831 0.0831
Leishmania major glycerol uptake protein, putative 0.0065 0.0831 0.2637
Trichomonas vaginalis porcupine, putative 0.0065 0.0831 1
Leishmania major glycerol uptake protein, putative 0.0065 0.0831 0.2637
Echinococcus multilocularis GPCR, family 2 0.0011 0.0003 0.0003
Echinococcus granulosus lysophospholipid acyltransferase 7 0.0065 0.0831 0.0831
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0065 0.0831 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0034 0.0358 0.4303
Loa Loa (eye worm) hypothetical protein 0.0034 0.0358 0.0358
Leishmania major glycerol uptake protein, putative 0.0065 0.0831 0.2637
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0011 0 0.5
Schistosoma mansoni hypothetical protein 0.0095 0.1293 0.1293
Loa Loa (eye worm) hypothetical protein 0.0045 0.0533 0.0533
Loa Loa (eye worm) hypothetical protein 0.0051 0.0619 0.0619
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0065 0.0831 0.0831
Brugia malayi MBOAT family protein 0.0065 0.0831 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0011 0.0003 0.0003
Schistosoma mansoni hypothetical protein 0.0011 0.0003 0.0003
Trichomonas vaginalis conserved hypothetical protein 0.0065 0.0831 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0011 0.0003 0.0034
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0065 0.0831 0.0831
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0065 0.0831 0.0831
Trypanosoma brucei glycerol uptake protein, putative 0.0065 0.0831 0.2637
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0034 0.0358 0.0358
Schistosoma mansoni membrane-bound acyltransferase/hhat 0.0065 0.0831 0.0831
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0065 0.0831 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0003 0.0003
Trypanosoma cruzi glycerol uptake protein, putative 0.0065 0.0831 0.2637
Schistosoma mansoni hypothetical protein 0.0011 0.0003 0.0003
Echinococcus granulosus o acyltransferase membrane bound domain 0.0065 0.0831 0.0831
Loa Loa (eye worm) hhat protein 0.0065 0.0831 0.0831
Brugia malayi MBOAT family protein 0.0065 0.0831 1
Echinococcus multilocularis geminin 0.0095 0.1293 0.1293
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0011 0.0003 0.0003
Treponema pallidum alginate O-acetylation protein (algI) 0.0065 0.0831 1
Loa Loa (eye worm) membrane bound O-acyltransferase domain containing 1 0.0065 0.0831 0.0831
Trypanosoma cruzi GUP1, putative 0.0065 0.0831 0.2637
Loa Loa (eye worm) hypothetical protein 0.0663 1 1
Echinococcus multilocularis membrane bound acyltransferase:hhat 0.0065 0.0831 0.0831
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0011 0.0003 0.0003
Trypanosoma cruzi glycerol uptake protein, putative 0.0065 0.0831 0.2637
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0065 0.0831 0.0831
Onchocerca volvulus 0.0052 0.0642 0.3673
Onchocerca volvulus 0.0065 0.0831 1
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0065 0.0831 0.0831
Loa Loa (eye worm) hypothetical protein 0.0065 0.0831 0.0831
Schistosoma mansoni leukocyte receptor cluster (lrc) member 4 protein 0.0065 0.0831 0.0831
Echinococcus granulosus o acyltransferase membrane bound domain 0.0065 0.0831 0.0831
Toxoplasma gondii hypothetical protein 0.0065 0.0831 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0011 0 0.5
Trypanosoma cruzi squalene monooxygenase, putative 0.0216 0.3152 1
Leishmania major hypothetical protein, conserved 0.0065 0.0831 0.2637
Entamoeba histolytica vacuolar protein sorting 26 0.0065 0.0831 1
Brugia malayi MBOAT family protein 0.0065 0.0831 1
Brugia malayi diacylglycerol acyltransferase 0.0065 0.0831 1
Trypanosoma cruzi glycerol uptake protein, putative 0.0065 0.0831 0.2637
Loa Loa (eye worm) hypothetical protein 0.0045 0.0533 0.0533
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0065 0.0831 0.0831
Brugia malayi MBOAT family protein 0.0065 0.0831 1

Activities

Activity type Activity value Assay description Source Reference
deltaTm (binding) = 28.2 degrees C Binding affinity to human telo21 G-quadraplex DNA assessed as change in thermal stability in tris-HCl buffer at pH 7.4 ChEMBL. 17574421
IC50 (binding) = 0.7 umol/L Inhibition of amplification in human telo21 G-quadraplex DNA by PCR stop assay ChEMBL. 17574421
IC50 (binding) = 12.5 umol/L Inhibition of telomerase expressed in MCF7 cells by TRAP assay ChEMBL. 17574421
Ki (binding) = 3.52 10^-6/M Binding affinity to human telo21 G-quadraplex DNA at 1 uM after 5 mins ChEMBL. 17574421
Tm (binding) = 68.3 degrees C Binding affinity to human telo21 G-quadraplex DNA assessed as thermal stability in tris-HCl buffer at pH 7.4 ChEMBL. 17574421

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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