Detailed information for compound 1726809

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 346.422 | Formula: C22H22N2O2
  • H donors: 3 H acceptors: 2 LogP: 2.76 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCc1ccc(cc1)CNC(=O)Cc1ccc(cc1O)c1ccccc1
  • InChi: 1S/C22H22N2O2/c23-14-16-6-8-17(9-7-16)15-24-22(26)13-20-11-10-19(12-21(20)25)18-4-2-1-3-5-18/h1-12,25H,13-15,23H2,(H,24,26)
  • InChiKey: IVYMRSVJUJTJJI-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 5'partial|ATP binding cassette sub family B 0.0096 0.0505 0.977
Echinococcus granulosus multidrug resistance protein 1 0.0068 0.0188 0.3639
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0097 0.0517 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0097 0.0517 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0097 0.0517 1
Echinococcus multilocularis multidrug resistance protein 1 0.0097 0.0517 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0097 0.0517 1
Echinococcus granulosus multidrug resistance protein 1 0.0097 0.0517 1
Echinococcus multilocularis multidrug resistance protein 1 0.0097 0.0517 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0097 0.0517 1
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0097 0.0517 0.5
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0097 0.0517 1
Schistosoma mansoni multidrug resistance protein 0.0097 0.0517 1
Plasmodium falciparum multidrug resistance protein 1 0.0097 0.0517 1
Echinococcus multilocularis multidrug resistance protein 1 0.0068 0.0188 0.3639
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0097 0.0517 1
Schistosoma mansoni multidrug resistance protein 0.0097 0.0517 1
Echinococcus multilocularis ATP binding cassette sub family B 0.0096 0.0505 0.977
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0097 0.0517 1
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0097 0.0517 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0097 0.0517 1
Leishmania major phosphatidylcholine:ceramide cholinephosphotransferase 2 0.0484 0.4853 1
Schistosoma mansoni multidrug resistance protein 0.0097 0.0517 1
Trypanosoma brucei sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0484 0.4853 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0097 0.0517 1
Onchocerca volvulus 0.0097 0.0517 0.5
Entamoeba histolytica P-glycoprotein 5, putative 0.0097 0.0517 0.0517
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0068 0.0188 0.3639
Brugia malayi ABC transporter family protein 0.0097 0.0517 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0097 0.0517 1
Plasmodium vivax multidrug resistance protein 1, putative 0.0097 0.0517 1
Entamoeba histolytica P-glycoprotein-1 0.0097 0.0517 0.0517
Trichomonas vaginalis ABC transporter, putative 0.0097 0.0517 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0097 0.0517 1
Trichomonas vaginalis taga, putative 0.0097 0.0517 1
Trichomonas vaginalis ABC transporter, putative 0.0097 0.0517 1
Trichomonas vaginalis abcb9, putative 0.0097 0.0517 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0097 0.0517 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0097 0.0517 1
Trichomonas vaginalis ABC transporter, putative 0.0097 0.0517 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0097 0.0517 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0097 0.0517 1
Entamoeba histolytica P-glyco protein 6, putative 0.0097 0.0517 0.0517
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0097 0.0517 1
Trypanosoma brucei sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0484 0.4853 1
Trichomonas vaginalis ABC transporter, putative 0.0097 0.0517 1
Schistosoma mansoni smdr2 0.0097 0.0517 1
Entamoeba histolytica P-glycoprotein-2 0.0097 0.0517 0.0517
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0097 0.0517 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.0505 0.977
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0097 0.0517 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.0517 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0097 0.0517 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0097 0.0517 1
Loa Loa (eye worm) multidrug resistance protein 3 0.0097 0.0517 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.0517 1
Entamoeba histolytica P-glycoprotein-2, putative 0.0097 0.0517 0.0517
Echinococcus granulosus multidrug resistance protein 1 0.0097 0.0517 1
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0097 0.0517 0.5
Entamoeba histolytica P-glycoprotein-5 0.0097 0.0517 0.0517
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0097 0.0517 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0097 0.0517 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0097 0.0517 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0097 0.0517 1
Trichomonas vaginalis abcb9, putative 0.0097 0.0517 1
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0484 0.4853 0.5
Echinococcus granulosus multidrug resistance protein 1 0.0097 0.0517 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0097 0.0517 1
Entamoeba histolytica P-glycoprotein-2 0.0097 0.0517 0.0517
Brugia malayi multidrug resistance protein 3 0.0097 0.0517 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0097 0.0517 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0097 0.0517 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0097 0.0517 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0097 0.0517 1
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0484 0.4853 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0097 0.0517 1
Echinococcus granulosus multidrug resistance protein 1 0.0068 0.0188 0.3639
Trichomonas vaginalis abcb9, putative 0.0097 0.0517 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0097 0.0517 1
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0097 0.0517 1

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 18 % Cytotoxicity against HEK293 cells assessed as cell viability at 100 uM after 24 hrs by MTT assay relative to control ChEMBL. 23374014
IC50 (binding) > 100 uM Inhibition of recombinant BACE1 (unknown origin) using FAM-SEVNLDAEFK-TAMRA as substrate incubated for 30 mins prior to substrate addition by fluorimetric analysis ChEMBL. 23374014
Inhibition (binding) = 42.5 % Inhibition of recombinant BACE1 (unknown origin) using FAM-SEVNLDAEFK-TAMRA as substrate at 100 uM incubated for 30 mins prior to substrate addition by fluorimetric analysis relative to control ChEMBL. 23374014

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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