Detailed information for compound 2124382

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.216 | Formula: C24H27N5O2
  • H donors: 3 H acceptors: 4 LogP: 1.92 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 0
  • SMILES: O=C(C1CCc2n1ncc2)Nc1ccc(cc1)C[C@@H]1CC[C@@H](N1)[C@@H](c1cccnc1)O
  • InChi: InChI=1S/C24H27N5O2/c30-23(17-2-1-12-25-15-17)21-9-7-19(27-21)14-16-3-5-18(6-4-16)28-24(31)22-10-8-20-11-13-26-29(20)22/h1-6,11-13,15,19,21-23,27,30H,7-10,14H2,(H,28,31)/t19-,21+,22?,23+/m0/s1
  • InChiKey: VXXIYUBYYXZZOE-NKYQPBCASA-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 adrenoceptor beta 3 References

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
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0442 1 0.5
Brugia malayi MBOAT family protein 0.0074 0.0034 0.0034
Schistosoma mansoni sterol O-acyltransferase 1 0.0074 0.0034 0.0034
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0442 1 1
Trypanosoma cruzi GUP1, putative 0.0074 0.0034 0.5
Loa Loa (eye worm) hypothetical protein 0.0074 0.0034 0.0034
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0074 0.0034 0.5
Onchocerca volvulus 0.0074 0.0034 1
Loa Loa (eye worm) MBOAT family protein 0.0074 0.0034 0.0034
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0442 1 1
Leishmania major hypothetical protein, conserved 0.0074 0.0034 0.5
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0442 1 0.5
Leishmania major glycerol uptake protein, putative 0.0074 0.0034 0.5
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0074 0.0034 0.0034
Trichomonas vaginalis porcupine, putative 0.0074 0.0034 0.5
Treponema pallidum alginate O-acetylation protein (algI) 0.0074 0.0034 1
Trypanosoma cruzi GUP1, putative 0.0074 0.0034 0.5
Echinococcus granulosus lysophospholipid acyltransferase 7 0.0074 0.0034 0.0034
Brugia malayi MBOAT family protein 0.0074 0.0034 0.0034
Schistosoma mansoni hypothetical protein 0.0074 0.0034 0.0034
Trypanosoma brucei glycerol uptake protein, putative 0.0074 0.0034 0.5
Loa Loa (eye worm) hypothetical protein 0.0074 0.0034 0.0034
Trypanosoma cruzi glycerol uptake protein, putative 0.0074 0.0034 0.5
Echinococcus multilocularis lysophospholipid acyltransferase 7 0.0074 0.0034 0.0034
Loa Loa (eye worm) hypothetical protein 0.0074 0.0034 0.0034
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.0074 0.0034 0.0034
Leishmania major glycerol uptake protein, putative 0.0074 0.0034 0.5
Echinococcus granulosus sterol O acyltransferase 1 0.0074 0.0034 0.0034
Leishmania major glycerol uptake protein, putative 0.0074 0.0034 0.5
Trichomonas vaginalis transmembrane protein nessy, putative 0.0074 0.0034 0.5
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0074 0.0034 0.0034
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0442 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0074 0.0034 0.5
Schistosoma mansoni leukocyte receptor cluster (lrc) member 4 protein 0.0074 0.0034 0.0034
Brugia malayi MBOAT family protein 0.0074 0.0034 0.0034
Echinococcus granulosus o acyltransferase membrane bound domain 0.0074 0.0034 0.0034
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0074 0.0034 0.0034
Loa Loa (eye worm) hhat protein 0.0074 0.0034 0.0034
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0074 0.0034 0.0034
Leishmania major glycerol uptake protein, putative 0.0074 0.0034 0.5
Brugia malayi MBOAT family protein 0.0074 0.0034 0.0034
Echinococcus multilocularis sterol O acyltransferase 1 0.0074 0.0034 0.0034
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0074 0.0034 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0074 0.0034 0.5
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0074 0.0034 0.0034
Loa Loa (eye worm) MBOAT family protein 0.0074 0.0034 0.0034
Trypanosoma brucei glycerol uptake protein, putative 0.0074 0.0034 0.5
Echinococcus granulosus o acyltransferase membrane bound domain 0.0074 0.0034 0.0034
Brugia malayi Hhat protein 0.0074 0.0034 0.0034
Loa Loa (eye worm) hypothetical protein 0.0074 0.0034 0.0034
Brugia malayi MBOAT family protein 0.0074 0.0034 0.0034
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0442 1 1
Loa Loa (eye worm) MBOAT family protein 0.0074 0.0034 0.0034
Loa Loa (eye worm) hhat protein 0.0074 0.0034 0.0034
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0074 0.0034 0.0034
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0442 1 1
Entamoeba histolytica vacuolar protein sorting 26 0.0074 0.0034 0.5
Echinococcus granulosus o acyltransferase membrane bound domain 0.0074 0.0034 0.0034
Echinococcus multilocularis membrane bound acyltransferase:hhat 0.0074 0.0034 0.0034
Trypanosoma cruzi glycerol uptake protein, putative 0.0074 0.0034 0.5
Echinococcus granulosus Membrane bound O acyl transferase MBOAT 0.0074 0.0034 0.0034
Entamoeba histolytica hypothetical protein 0.0074 0.0034 0.5
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.0074 0.0034 0.0034
Schistosoma mansoni membrane-bound acyltransferase/hhat 0.0074 0.0034 0.0034
Echinococcus granulosus membrane bound acyltransferase:hhat 0.0074 0.0034 0.0034
Trichomonas vaginalis conserved hypothetical protein 0.0074 0.0034 0.5
Echinococcus multilocularis Membrane bound O acyl transferase, MBOAT 0.0074 0.0034 0.0034
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0074 0.0034 0.5
Trypanosoma cruzi glycerol uptake protein, putative 0.0074 0.0034 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0074 0.0034 0.5
Loa Loa (eye worm) hypothetical protein 0.0368 0.7987 0.7987
Loa Loa (eye worm) membrane bound O-acyltransferase domain containing 1 0.0074 0.0034 0.0034
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0442 1 1
Schistosoma mansoni zinc finger protein 0.0074 0.0034 0.0034
Leishmania major glycerol uptake protein, putative 0.0074 0.0034 0.5

Activities

Activity type Activity value Assay description Source Reference
%max (binding) = 84 % Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as reduction in cAMP level after 30 mins by LANCE TR-FRET assay relative to R-(-)-isoproterenol ChEMBL. 26590100
EC50 (binding) = 3.7 nM Agonist activity at human beta-3 adrenergic receptor expressed in CHO cells assessed as reduction in cAMP level after 30 mins by LANCE TR-FRET assay ChEMBL. 26590100

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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