Detailed information for compound 1174706

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 336.427 | Formula: C21H24N2O2
  • H donors: 1 H acceptors: 1 LogP: 3.48 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)c1ccccc1O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1
  • InChi: 1S/C21H24N2O2/c22-21(24)19-8-4-5-9-20(19)25-18-12-16-10-11-17(13-18)23(16)14-15-6-2-1-3-7-15/h1-9,16-18H,10-14H2,(H2,22,24)/t16-,17+,18+
  • InChiKey: VZUNLOUVARCFRX-PIIMJCKOSA-N  


Substructure search Similarity search

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 potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
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 multilocularis potassium voltage gated channel subfamily H 0.0045 0.6633 0.6523
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.6115 1
Schistosoma mansoni tar DNA-binding protein 0.0064 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.6876 0.6774
Schistosoma mansoni tar DNA-binding protein 0.0064 1 1
Echinococcus multilocularis tar DNA binding protein 0.0064 1 1
Echinococcus granulosus tar DNA binding protein 0.0064 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.6876 0.6876
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.0316 0.0316
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0009 0.0316 0.0316
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.004 0.5788 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 1 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0036 0.5051 0.5
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.004 0.5788 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.6876 0.6774
Loa Loa (eye worm) hypothetical protein 0.0039 0.5593 0.5449
Schistosoma mansoni inositol monophosphatase 0.004 0.5788 0.5788
Schistosoma mansoni tar DNA-binding protein 0.0064 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.104 0.0747
Echinococcus multilocularis inositol monophosphatase 1 0.004 0.5788 0.565
Trichomonas vaginalis inositol monophosphatase, putative 0.004 0.5788 0.9437
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.004 0.5788 0.5
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.0316 0.0316
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.6633 0.6523
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.6876 0.6774
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.5788 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.6876 0.6774
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.6876 0.6774
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.104 0.0747
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0036 0.5051 0.5
Entamoeba histolytica myo-inositol monophosphatase, putative 0.004 0.5788 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.6633 0.6523
Schistosoma mansoni inositol monophosphatase 0.004 0.5788 0.5788
Loa Loa (eye worm) TAR-binding protein 0.0064 1 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0009 0.0316 0.0316
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.6876 0.6876
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.004 0.5788 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 1 1
Loa Loa (eye worm) RNA binding protein 0.0064 1 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.104 0.0747
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.0316 0.0316
Brugia malayi Inositol-1 0.004 0.5788 0.565
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.104 0.0747
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.5788 0.9437
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.6876 0.6774
Echinococcus granulosus voltage gated potassium channel 0.0013 0.104 0.0747
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.6876 0.6876
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.7356 0.7356
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.104 0.104
Loa Loa (eye worm) inositol-1 0.004 0.5788 0.565
Loa Loa (eye worm) hypothetical protein 0.0013 0.104 0.0747
Brugia malayi RNA recognition motif domain containing protein 0.0064 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.7356 0.7356
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.6115 1
Schistosoma mansoni voltage-gated potassium channel 0.0009 0.0316 0.0316
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.5788 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.5788 0.5
Brugia malayi TAR-binding protein 0.0064 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.6633 0.6523
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.104 0.104
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.5788 0.9437
Echinococcus granulosus inositol monophosphatase 1 0.004 0.5788 0.565

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) Antagonist activity at human mu opioid receptor expressed in HEK cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding ChEMBL. 20719509
IC50 (functional) > 30000 nM Antagonist activity at human kappa opioid receptor expressed in HEK cells assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding ChEMBL. 20719509
IC50 (binding) = 0.34 uM Inhibition of human ERG by electrophysiology assay ChEMBL. 20719509

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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