Detailed information for compound 16465

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.962 | Formula: C25H29ClN2O4
  • H donors: 2 H acceptors: 2 LogP: 5.19 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCNC(=O)O[C@@H]1CC[C@](CC1)(CNC(=O)c1cc(Cl)ccc1OC)c1ccccc1
  • InChi: 1S/C25H29ClN2O4/c1-3-15-27-24(30)32-20-11-13-25(14-12-20,18-7-5-4-6-8-18)17-28-23(29)21-16-19(26)9-10-22(21)31-2/h3-10,16,20H,1,11-15,17H2,2H3,(H,27,30)(H,28,29)/t20-,25+
  • InChiKey: OLGAUVPQCDFVLG-IHRKKFBRSA-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 potassium voltage-gated channel, shaker-related subfamily, member 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis potassium voltage gated channel protein Get druggable targets OG5_127659 All targets in OG5_127659
Echinococcus multilocularis potassium voltage gated channel subfamily A Get druggable targets OG5_127659 All targets in OG5_127659
Echinococcus granulosus potassium voltage gated channel subfamily A Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_127659 All targets in OG5_127659
Echinococcus granulosus potassium voltage gated channel protein Get druggable targets OG5_127659 All targets in OG5_127659
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma japonicum ko:K04876 potassium voltage-gated channel, Shaker-related subfamily A, member, putative Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma japonicum Potassium voltage-gated channel protein Shaker, putative Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_127659 All targets in OG5_127659
Schistosoma japonicum Potassium voltage-gated channel subfamily A member 5, putative Get druggable targets OG5_127659 All targets in OG5_127659
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit Get druggable targets OG5_127659 All targets in OG5_127659

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus shaker cognate potassium voltage-gated channel, shaker-related subfamily, member 3 575 aa 465 aa 34.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0034 0.0528 0.1032
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0099 0.6008 0.6008
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0066 0.3211 0.628
Echinococcus multilocularis thyroid hormone receptor alpha 0.0132 0.876 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0066 0.3211 0.3211
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0099 0.6008 0.6657
Echinococcus granulosus potassium voltage gated channel protein 0.0104 0.6393 0.6222
Loa Loa (eye worm) hypothetical protein 0.005 0.1814 0.1365
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0099 0.6008 0.5814
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0104 0.6393 0.6222
Loa Loa (eye worm) hypothetical protein 0.0104 0.6393 0.6222
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.005 0.1814 0.1814
Loa Loa (eye worm) aspartic protease BmAsp-2 0.005 0.1814 0.1365
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0034 0.0528 0.1032
Plasmodium vivax plasmepsin IV, putative 0.005 0.1814 0.5
Echinococcus multilocularis 0.0118 0.7568 0.8551
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0034 0.0528 0.0528
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0099 0.6009 0.6659
Schistosoma mansoni furin-1 (S08 family) 0.0063 0.2981 0.2981
Schistosoma mansoni thyroid hormone receptor 0.0132 0.876 0.876
Brugia malayi neuroendocrine convertase 1 precursor 0.0092 0.5369 0.3199
Loa Loa (eye worm) hypothetical protein 0.0146 0.9955 1
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0089 0.5114 0.5571
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0099 0.6008 0.6008
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0146 0.9955 0.9955
Brugia malayi endoprotease bli-4 precursor 0.0146 0.9955 1
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.005 0.1814 0.1563
Plasmodium falciparum plasmepsin VI 0.005 0.1814 0.5
Schistosoma mansoni hypothetical protein 0.0122 0.7932 0.7932
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.005 0.1814 0.1365
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0089 0.5114 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0122 0.7932 0.8994
Echinococcus granulosus furin 0.0146 0.9955 1
Plasmodium falciparum plasmepsin II 0.005 0.1814 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0099 0.6008 0.6008
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0089 0.5114 1
Echinococcus multilocularis potassium voltage gated channel protein 0.0104 0.6393 0.7125
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0034 0.0528 0.1032
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0066 0.3211 0.3211
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0034 0.0528 0.1032
Loa Loa (eye worm) hypothetical protein 0.0057 0.2454 0.2043
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.005 0.1814 0.3547
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0122 0.7932 0.7854
Echinococcus granulosus neuroendocrine convertase 2 0.0092 0.5369 0.5135
Plasmodium falciparum plasmepsin IV 0.005 0.1814 0.5
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0104 0.6393 0.4718
Schistosoma mansoni thyroid hormone receptor 0.0132 0.876 0.876
Plasmodium vivax aspartyl proteinase, putative 0.005 0.1814 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0099 0.6008 0.6008
Giardia lamblia High cysteine membrane protein Group 2 0.0054 0.2199 1
Loa Loa (eye worm) endoprotease bli-4 0.0146 0.9955 1
Brugia malayi proprotein convertase 2 0.0092 0.5369 0.3199
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0034 0.0528 0.1032
Schistosoma mansoni voltage-gated potassium channel 0.0104 0.6393 0.6393
Brugia malayi celfurPC protein 0.0118 0.7568 0.646
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0034 0.0528 0.1032
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0089 0.5114 0.4865
Plasmodium falciparum plasmepsin I 0.005 0.1814 0.5
Toxoplasma gondii melibiase subfamily protein 0.0099 0.6008 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.3211 0.2847
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0099 0.6008 0.6657
Schistosoma mansoni voltage-gated potassium channel 0.0104 0.6393 0.6393
Schistosoma mansoni cathepsin D (A01 family) 0.0146 1 1
Echinococcus multilocularis neuroendocrine convertase 2 0.0092 0.5369 0.588

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 230 nM Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel. ChEMBL. 12643934
IC50 (functional) = 230 nM Inhibition of Kv1.3 ion channel. Measured in the Rb_Kv assay: [86Rb+] efflux from CHO cells stably transfected with Kv1.3 channel. ChEMBL. 12643934

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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