Detailed information for compound 2173513

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 580.378 | Formula: C37H48N4O2
  • H donors: 2 H acceptors: 2 LogP: 9.58 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)c(NCCCCCCCCCNc1c3CCCCc3nc3c1cc(OC)cc3)c1c(n2)CCCC1
  • InChi: InChI=1S/C37H48N4O2/c1-42-26-18-20-34-30(24-26)36(28-14-8-10-16-32(28)40-34)38-22-12-6-4-3-5-7-13-23-39-37-29-15-9-11-17-33(29)41-35-21-19-27(43-2)25-31(35)37/h18-21,24-25H,3-17,22-23H2,1-2H3,(H,38,40)(H,39,41)
  • InChiKey: MBPQFYXTMHPGDC-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
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.013198 0.0868949 0.0868949
Trichomonas vaginalis histone deacetylase, putative 0.0533813 0.494694 1
Toxoplasma gondii histone deacetylase HDAC2 0.0533813 0.494694 0.494694
Echinococcus multilocularis prolyl endopeptidase 0.018198 0.137637 0.278227
Plasmodium falciparum histone deacetylase, putative 0.0471172 0.431124 0.871496
Plasmodium falciparum histone deacetylase 1 0.0533813 0.494694 1
Loa Loa (eye worm) hypothetical protein 0.0163717 0.119103 0.119103
Brugia malayi Histone deacetylase 1 0.0533813 0.494694 0.494694
Trypanosoma cruzi histone deacetylase, putative 0.0471172 0.431124 0.871496
Echinococcus multilocularis histone deacetylase 6 0.0471172 0.431124 0.871496
Echinococcus granulosus histone deacetylase 0.0471172 0.431124 0.871496
Brugia malayi Carboxylesterase family protein 0.0163717 0.119103 0.119103
Trichomonas vaginalis histone deacetylase, putative 0.0533813 0.494694 1
Trichomonas vaginalis histone deacetylase, putative 0.0533813 0.494694 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.013198 0.0868949 0.175654
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.013198 0.0868949 0.175654
Trypanosoma cruzi histone deacetylase, putative 0.0291105 0.248382 0.502093
Loa Loa (eye worm) carboxylesterase 0.0163717 0.119103 0.119103
Loa Loa (eye worm) hypothetical protein 0.0208462 0.164513 0.164513
Schistosoma mansoni ceramide glucosyltransferase 0.0384474 0.343138 0.693637
Brugia malayi Carboxylesterase family protein 0.0163717 0.119103 0.119103
Giardia lamblia Ceramide glucosyltransferase 0.0174951 0.130504 0.263808
Trypanosoma cruzi oligopeptidase b 0.00762131 0.0303005 0.0612509
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.013198 0.0868949 0.175654
Echinococcus granulosus ceramide glucosyltransferase 0.0384474 0.343138 0.693637
Echinococcus granulosus histone deacetylase 1 0.0533813 0.494694 1
Trichomonas vaginalis histone deacetylase, putative 0.0533813 0.494694 1
Trypanosoma cruzi oligopeptidase b 0.00762131 0.0303005 0.0612509
Schistosoma mansoni histone deacetylase 4 5 0.0471172 0.431124 0.871496
Echinococcus granulosus carboxylesterase 5A 0.0163717 0.119103 0.240762
Loa Loa (eye worm) histone deacetylase 0.0471172 0.431124 0.431124
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.00762131 0.0303005 0.0612509
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.013198 0.0868949 0.175654
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.013198 0.0868949 0.121867
Echinococcus granulosus acetylcholinesterase 0.0163717 0.119103 0.240762
Leishmania major histone deacetylase, putative 0.0471172 0.431124 0.863111
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.00762131 0.0303005 0.5
Echinococcus multilocularis histone deacetylase 8 0.0291105 0.248382 0.502093
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0533813 0.494694 1
Loa Loa (eye worm) histone deacetylase 11 0.103173 1 1
Trypanosoma brucei histone deacetylase 3 0.0471172 0.431124 0.871496
Schistosoma mansoni histone deacetylase 4 5 0.0471172 0.431124 0.871496
Plasmodium vivax histone deacetylase, putative 0.103173 1 1
Loa Loa (eye worm) hypothetical protein 0.018198 0.137637 0.137637
Echinococcus granulosus histone deacetylase 6 0.0471172 0.431124 0.871496
Trypanosoma cruzi histone deacetylase 1, putative 0.0533813 0.494694 1
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0135624 0.0905932 1
Loa Loa (eye worm) hypothetical protein 0.0291105 0.248382 0.248382
Loa Loa (eye worm) hypothetical protein 0.0180068 0.135697 0.135697
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.018198 0.137637 0.231133
Trypanosoma brucei histone deacetylase, putative 0.0471172 0.431124 0.871496
Echinococcus multilocularis histone deacetylase 6 0.0499567 0.45994 0.929746
Toxoplasma gondii histone deacetylase HDAC3 0.0533813 0.494694 0.494694
Schistosoma mansoni histone deacetylase 1 2 3 0.0291105 0.248382 0.502093
Schistosoma mansoni histone deacetylase 0.0533813 0.494694 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0353174 0.311373 0.629426
Echinococcus granulosus histone deacetylase 6 0.0471172 0.431124 0.871496
Loa Loa (eye worm) prolyl oligopeptidase 0.0353174 0.311373 0.311373
Echinococcus multilocularis carboxylesterase 5A 0.0163717 0.119103 0.240762
Loa Loa (eye worm) histone deacetylase 3 0.0533813 0.494694 0.494694
Schistosoma mansoni histone deacetylase 0.0533813 0.494694 1
Echinococcus granulosus acetylcholinesterase 0.0163717 0.119103 0.240762
Plasmodium vivax histone deacetylase 2, putative 0.0471172 0.431124 0.431124
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.00762131 0.0303005 0.0612509
Echinococcus multilocularis Dipeptidyl peptidase 9 0.013198 0.0868949 0.175654
Loa Loa (eye worm) histone deacetylase 7A 0.0471172 0.431124 0.431124
Loa Loa (eye worm) acetylcholinesterase 1 0.0163717 0.119103 0.119103
Brugia malayi Histone deacetylase family protein 0.0471172 0.431124 0.431124
Brugia malayi hypothetical protein 0.00856237 0.0398508 0.0398508
Schistosoma mansoni histone deacetylase hda2 0.0499567 0.45994 0.929746
Echinococcus granulosus prolyl endopeptidase 0.018198 0.137637 0.278227
Loa Loa (eye worm) histone deacetylase 1 0.0533813 0.494694 0.494694
Brugia malayi histone deacetylase 11 0.103173 1 1
Echinococcus multilocularis histone deacetylase 1 0.0533813 0.494694 1
Echinococcus granulosus histone deacetylase 3 0.0533813 0.494694 1
Trypanosoma cruzi prolyl endopeptidase 0.018198 0.137637 0.278227
Trypanosoma brucei prolyl oligopeptidase, putative 0.00762131 0.0303005 0.0612509
Echinococcus granulosus histone deacetylase 8 0.0291105 0.248382 0.502093
Entamoeba histolytica histone deacetylase, putative 0.0533813 0.494694 1
Trichomonas vaginalis histone deacetylase, putative 0.0533813 0.494694 1
Toxoplasma gondii histone deacetylase HDAC4 0.103173 1 1
Plasmodium falciparum histone deacetylase 2 0.0471172 0.431124 0.871496
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.013198 0.0868949 0.175654
Echinococcus granulosus histone deacetylase 6 0.0499567 0.45994 0.929746
Brugia malayi prolyl oligopeptidase family protein 0.018198 0.137637 0.137637
Plasmodium vivax histone deacetylase, putative 0.0471172 0.431124 0.431124
Echinococcus multilocularis acetylcholinesterase 0.0163717 0.119103 0.240762
Plasmodium vivax histone deacetylase 1, putative 0.0533813 0.494694 0.494694
Trypanosoma brucei histone deacetylase 1 0.0533813 0.494694 1
Trypanosoma cruzi histone deacetylase, putative 0.0471172 0.431124 0.871496
Leishmania major histone deacetylase, putative 0.0471172 0.431124 0.863111
Schistosoma mansoni histone deacetylase hda2 0.0291105 0.248382 0.502093
Trypanosoma cruzi histone deacetylase, putative 0.0291105 0.248382 0.502093
Toxoplasma gondii histone deacetylase HDAC5 0.0291105 0.248382 0.248382
Loa Loa (eye worm) hypothetical protein 0.00856237 0.0398508 0.0398508
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.00762131 0.0303005 0.5
Echinococcus multilocularis histone deacetylase 3 0.0533813 0.494694 1
Trypanosoma brucei histone deacetylase 2 0.0291105 0.248382 0.502093
Echinococcus multilocularis ceramide glucosyltransferase 0.0384474 0.343138 0.693637
Trypanosoma brucei oligopeptidase b 0.00762131 0.0303005 0.0612509
Echinococcus granulosus histone deacetylase 7 0.0471172 0.431124 0.871496
Trypanosoma brucei histone deacetylase 4 0.0471172 0.431124 0.871496
Brugia malayi histone deacetylase 1 (HD1) 0.0533813 0.494694 0.494694
Trypanosoma cruzi histone deacetylase, putative 0.0471172 0.431124 0.871496
Trypanosoma cruzi histone deacetylase 1, putative 0.0533813 0.494694 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0533813 0.494694 1
Loa Loa (eye worm) hypothetical protein 0.0163717 0.119103 0.119103
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.00762131 0.0303005 0.0612509
Trypanosoma brucei prolyl endopeptidase 0.018198 0.137637 0.278227
Brugia malayi Ceramide glucosyltransferase 0.0384474 0.343138 0.343138
Echinococcus multilocularis acetylcholinesterase 0.0163717 0.119103 0.240762
Toxoplasma gondii prolyl endopeptidase 0.018198 0.137637 0.137637
Leishmania major histone deacetylase, putative 0.0533813 0.494694 1
Loa Loa (eye worm) ceramide glucosyltransferase 0.0384474 0.343138 0.343138
Giardia lamblia Histone deacetylase 0.0533813 0.494694 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0353174 0.311373 0.629426
Echinococcus multilocularis histone deacetylase 0.0471172 0.431124 0.871496
Trichomonas vaginalis histone deacetylase, putative 0.0533813 0.494694 1
Loa Loa (eye worm) hypothetical protein 0.0740622 0.704574 0.704574
Echinococcus multilocularis histone deacetylase 6 0.0471172 0.431124 0.871496
Brugia malayi prolyl oligopeptidase family protein 0.013198 0.0868949 0.0868949
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.0384474 0.343138 1
Toxoplasma gondii histone deacetylase HDAC1 0.0471172 0.431124 0.431124
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0353174 0.311373 0.845429
Brugia malayi Histone deacetylase family protein 0.0471172 0.431124 0.431124
Schistosoma mansoni ceramide glucosyltransferase 0.0384474 0.343138 0.693637
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.018198 0.137637 0.278227
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0533813 0.494694 1
Leishmania major histone deacetylase, putative 0.0533813 0.494694 1
Onchocerca volvulus Histone deacetylase 10 homolog 0.0291105 0.248382 0.538904
Brugia malayi prolyl oligopeptidase family protein 0.0353174 0.311373 0.311373
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.013198 0.0868949 0.175654
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.018198 0.137637 0.278227
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0163717 0.119103 0.240762
Echinococcus multilocularis histone deacetylase 7 0.0471172 0.431124 0.871496
Brugia malayi histone deacetylase 3 (HD3) 0.0533813 0.494694 0.494694
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0353174 0.311373 0.629426
Loa Loa (eye worm) hypothetical protein 0.0533813 0.494694 0.494694

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.11 uM Antimalarial activity against chloroquine-sensitive ring-stage Plasmodium falciparum 3D7 assessed as parasite viability after 72 hrs by malstat assay ChEMBL. 27316542
IC50 (functional) = 0.16 uM Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 assessed as parasite viability after 72 hrs by malstat assay ChEMBL. 27316542

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 27316542

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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