Detailed information for compound 607710

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 326.433 | Formula: C20H26N2O2
  • H donors: 1 H acceptors: 2 LogP: 3.08 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O
  • InChi: 1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14+,19+,20-/m0/s1
  • InChiKey: LJOQGZACKSYWCH-SMHQJORMSA-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
Trypanosoma cruzi histone deacetylase, putative 0.0222538 0.23233 0.231084
Brugia malayi Glutamate receptor 1 precursor 0.00656309 0.0162967 0.0147005
Echinococcus multilocularis histone deacetylase 6 0.0222538 0.23233 0.23233
Leishmania major histone deacetylase, putative 0.0780107 1 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0054971 0.00162001 0.00162001
Schistosoma mansoni glutamate receptor kainate 0.00656309 0.0162967 0.0147005
Loa Loa (eye worm) histone deacetylase 11 0.0222538 0.23233 0.231084
Trypanosoma brucei monoglyceride lipase, putative 0.0733254 0.935491 0.935387
Trichomonas vaginalis histone deacetylase, putative 0.0780107 1 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.00780815 0.0334389 0.0334389
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0780107 1 1
Toxoplasma gondii MAPEG family protein 0.0108665 0.0755467 0.0740466
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0780107 1 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0780107 1 1
Brugia malayi histone deacetylase 3 (HD3) 0.0780107 1 1
Leishmania major monoglyceride lipase, putative 0.0733254 0.935491 0.935387
Echinococcus granulosus glutamate receptor NMDA 0.0212631 0.218689 0.218689
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0733254 0.935491 0.5
Schistosoma mansoni glutamate receptor AMPA 0.00656309 0.0162967 0.0147005
Echinococcus multilocularis histone deacetylase 6 0.0222538 0.23233 0.23233
Echinococcus granulosus histone deacetylase 1 0.0780107 1 1
Trypanosoma cruzi histone deacetylase, putative 0.0222538 0.23233 0.231084
Onchocerca volvulus Histone deacetylase 10 homolog 0.0222538 0.23233 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0733254 0.935491 0.935387
Trypanosoma cruzi histone deacetylase, putative 0.0222538 0.23233 0.231084
Trichomonas vaginalis conserved hypothetical protein 0.0733254 0.935491 0.935387
Echinococcus multilocularis histone deacetylase 3 0.0780107 1 1
Schistosoma mansoni ATP-binding cassette transporter 0.00656309 0.0162967 0.0147005
Mycobacterium ulcerans lysophospholipase 0.0733254 0.935491 0.5
Plasmodium falciparum histone deacetylase 1 0.0780107 1 1
Loa Loa (eye worm) hypothetical protein 0.0222538 0.23233 0.231084
Echinococcus granulosus histone deacetylase 8 0.0222538 0.23233 0.23233
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.00780815 0.0334389 0.0334389
Schistosoma mansoni microsomal glutathione s-transferase 0.0108665 0.0755467 0.0740466
Toxoplasma gondii histone deacetylase HDAC3 0.0780107 1 1
Toxoplasma gondii histone deacetylase HDAC5 0.0222538 0.23233 0.231084
Echinococcus granulosus histone deacetylase 0.0222538 0.23233 0.23233
Echinococcus multilocularis histone deacetylase 0.0222538 0.23233 0.23233
Trypanosoma brucei histone deacetylase, putative 0.0222538 0.23233 0.231084
Brugia malayi Histone deacetylase family protein 0.0222538 0.23233 0.231084
Mycobacterium ulcerans hypothetical protein 0.0733254 0.935491 0.5
Plasmodium falciparum lysophospholipase, putative 0.0733254 0.935491 0.915968
Trichomonas vaginalis histone deacetylase, putative 0.0780107 1 1
Schistosoma mansoni histone deacetylase 4 5 0.0222538 0.23233 0.231084
Trichomonas vaginalis histone deacetylase, putative 0.0780107 1 1
Toxoplasma gondii histone deacetylase HDAC2 0.0780107 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0733254 0.935491 0.935387
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.00780815 0.0334389 0.0334389
Trypanosoma cruzi histone deacetylase, putative 0.0222538 0.23233 0.231084
Trypanosoma brucei histone deacetylase 2 0.0222538 0.23233 0.231084
Echinococcus multilocularis glutamate receptor 2 0.00780815 0.0334389 0.0334389
Loa Loa (eye worm) glutamate receptor 1 0.00656309 0.0162967 0.0147005
Echinococcus granulosus histone deacetylase 3 0.0780107 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.00780815 0.0334389 0.0334389
Trypanosoma cruzi monoglyceride lipase, putative 0.0733254 0.935491 0.935387
Echinococcus multilocularis microsomal glutathione S transferase 3 0.0108665 0.0755467 0.0755467
Mycobacterium tuberculosis Possible lysophospholipase 0.0733254 0.935491 0.5
Plasmodium falciparum lysophospholipase, putative 0.0733254 0.935491 0.915968
Echinococcus granulosus histone deacetylase 6 0.0222538 0.23233 0.23233
Brugia malayi Histone deacetylase family protein 0.0222538 0.23233 0.231084
Schistosoma mansoni histone deacetylase 0.0780107 1 1
Echinococcus multilocularis nmda type glutamate receptor 0.0236918 0.252128 0.252128
Loa Loa (eye worm) histone deacetylase 1 0.0780107 1 1
Loa Loa (eye worm) histone deacetylase 3 0.0780107 1 1
Brugia malayi Histone deacetylase 1 0.0780107 1 1
Brugia malayi histone deacetylase 1 (HD1) 0.0780107 1 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.00780815 0.0334389 0.0334389
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.00780815 0.0334389 0.0334389
Echinococcus multilocularis histone deacetylase 6 0.0222538 0.23233 0.23233
Schistosoma mansoni glutamate receptor kainate 0.00656309 0.0162967 0.0147005
Echinococcus granulosus histone deacetylase 6 0.0222538 0.23233 0.23233
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.00780815 0.0334389 0.0334389
Plasmodium vivax histone deacetylase 1, putative 0.0780107 1 1
Trypanosoma brucei monoglyceride lipase, putative 0.0733254 0.935491 0.935387
Schistosoma mansoni histone deacetylase 1 2 3 0.0222538 0.23233 0.231084
Echinococcus granulosus nmda type glutamate receptor 0.0225082 0.235832 0.235832
Echinococcus multilocularis histone deacetylase 8 0.0222538 0.23233 0.23233
Echinococcus multilocularis glutamate receptor NMDA 0.0212631 0.218689 0.218689
Plasmodium falciparum esterase, putative 0.0733254 0.935491 0.915968
Schistosoma mansoni glutamate receptor NMDA 0.00656309 0.0162967 0.0147005
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.00780815 0.0334389 0.0334389
Brugia malayi histone deacetylase 11 0.0222538 0.23233 0.231084
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0733254 0.935491 0.935387
Schistosoma mansoni histone deacetylase 0.0780107 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0733254 0.935491 0.935387
Loa Loa (eye worm) histone deacetylase 0.0222538 0.23233 0.231084
Echinococcus granulosus mitogen activated protein kinase 0.0054971 0.00162001 0.00162001
Trichomonas vaginalis histone deacetylase, putative 0.0780107 1 1
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.0323157 0.370863 0.369842
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0733254 0.935491 0.935387
Trypanosoma brucei histone deacetylase 1 0.0780107 1 1
Schistosoma mansoni histone deacetylase hda2 0.0222538 0.23233 0.231084
Leishmania major histone deacetylase, putative 0.0222538 0.23233 0.231084
Echinococcus multilocularis glutamate receptor 2 0.00656309 0.0162967 0.0162967
Loa Loa (eye worm) hypothetical protein 0.0780107 1 1
Echinococcus multilocularis histone deacetylase 7 0.0222538 0.23233 0.23233
Echinococcus granulosus histone deacetylase 6 0.0222538 0.23233 0.23233
Toxoplasma gondii histone deacetylase HDAC1 0.0222538 0.23233 0.231084
Echinococcus granulosus glutamate receptor 2 0.00780815 0.0334389 0.0334389
Leishmania major histone deacetylase, putative 0.0222538 0.23233 0.231084
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0780107 1 1
Echinococcus multilocularis histone deacetylase 1 0.0780107 1 1
Echinococcus multilocularis nmda type glutamate receptor 0.0225082 0.235832 0.235832
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0733254 0.935491 0.935387
Echinococcus multilocularis mitogen activated protein kinase 3 0.0054971 0.00162001 0.00162001
Schistosoma mansoni histone deacetylase 4 5 0.0222538 0.23233 0.231084
Giardia lamblia Histone deacetylase 0.0780107 1 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.00656309 0.0162967 0.0162967
Schistosoma mansoni histone deacetylase hda2 0.0222538 0.23233 0.231084
Brugia malayi Glutamate receptor 2 precursor 0.00656309 0.0162967 0.0147005
Echinococcus granulosus nmda type glutamate receptor 0.0236918 0.252128 0.252128
Toxoplasma gondii histone deacetylase HDAC4 0.0222538 0.23233 0.231084
Leishmania major histone deacetylase, putative 0.0780107 1 1
Echinococcus granulosus histone deacetylase 7 0.0222538 0.23233 0.23233
Schistosoma mansoni glutamate receptor AMPA 0.00656309 0.0162967 0.0147005
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0733254 0.935491 0.935387
Echinococcus multilocularis mitogen activated protein kinase 0.0054971 0.00162001 0.00162001
Echinococcus granulosus glutamate NMDA receptor subunit 0.00656309 0.0162967 0.0162967
Loa Loa (eye worm) glutamate receptor 2 0.00656309 0.0162967 0.0147005
Schistosoma mansoni glutamate receptor kainate 0.00656309 0.0162967 0.0147005
Plasmodium vivax PST-A protein 0.0733254 0.935491 0.915968
Trichomonas vaginalis histone deacetylase, putative 0.0780107 1 1
Loa Loa (eye worm) histone deacetylase 7A 0.0222538 0.23233 0.231084
Plasmodium falciparum lysophospholipase, putative 0.0733254 0.935491 0.915968
Trypanosoma cruzi histone deacetylase, putative 0.0222538 0.23233 0.231084
Trypanosoma cruzi histone deacetylase 1, putative 0.0780107 1 1
Trypanosoma brucei histone deacetylase 3 0.0222538 0.23233 0.231084
Trypanosoma brucei histone deacetylase 4 0.0222538 0.23233 0.231084
Echinococcus granulosus microsomal glutathione S transferase 3 0.0108665 0.0755467 0.0755467
Trichomonas vaginalis histone deacetylase, putative 0.0780107 1 1
Entamoeba histolytica histone deacetylase, putative 0.0780107 1 1
Schistosoma mansoni glutamate receptor NMDA 0.0290713 0.326193 0.3251

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 10 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box. No reference
CC50 > 10 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 0.0318 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) = 0.0318 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 0.0579 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) = 0.0579 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IFI promiscuity index = 0.02158 IFI promiscuity index Novartis-GNF Malaria Box. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783

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

No literature references available for this target.

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