Detailed information for compound 259743

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 502.601 | Formula: C30H34N2O5
  • H donors: 2 H acceptors: 3 LogP: 5.49 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)Cc1ccc(cc1)OCc1ccccc1
  • InChi: 1S/C30H34N2O5/c1-22(2)17-28(32-30(35)37-21-25-11-7-4-8-12-25)29(34)31-26(19-33)18-23-13-15-27(16-14-23)36-20-24-9-5-3-6-10-24/h3-16,19,22,26,28H,17-18,20-21H2,1-2H3,(H,31,34)(H,32,35)/t26-,28-/m0/s1
  • InChiKey: SJTOUCVMLAMCGA-XCZPVHLTSA-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 calpain 1, (mu/I) large subunit Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma mansoni family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus granulosus calpain A Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma japonicum Calpain-A, putative Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus multilocularis calpain family protein 1, d Get druggable targets OG5_127139 All targets in OG5_127139
Onchocerca volvulus Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma mansoni family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Brugia malayi calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma japonicum ko:K08585 calpain, invertebrate, putative Get druggable targets OG5_127139 All targets in OG5_127139
Brugia malayi calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma japonicum Calpain-1 catalytic subunit, putative Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus granulosus family C2 unassigned peptidase C02 family Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus multilocularis calpain A Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma mansoni family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus calpain A calpain 1, (mu/I) large subunit 714 aa 753 aa 31.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0234 0.089 0.089
Brugia malayi calpain family protein 1 0.0066 0.0049 0.0049
Plasmodium falciparum plasmepsin I 0.0081 0.0124 0.0045
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit beta 0.0212 0.0782 0.0245
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.2053 1 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.0135 0.0135
Brugia malayi celfurPC protein 0.0115 0.0294 0.0294
Loa Loa (eye worm) hypothetical protein 0.0142 0.0432 0.0432
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdF1 (ribonucleotide reductase small subunit) (R2F protein) 0.0212 0.0782 0.0269
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.2053 1 1
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0212 0.0782 0.0708
Echinococcus granulosus ribonucleoside diphosphate reductase subunit 0.0212 0.0782 0.0782
Echinococcus multilocularis ribonucleoside diphosphate reductase subunit 0.0212 0.0782 0.0782
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0069 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0075 0.0094 0.0094
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.2053 1 1
Schistosoma mansoni furin-1 (S08 family) 0.0062 0.0029 0.0029
Brugia malayi Disintegrin family protein 0.0075 0.0094 0.0094
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.2053 1 1
Mycobacterium tuberculosis Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase) 0.0679 0.3117 0.2978
Loa Loa (eye worm) hypothetical protein 0.0118 0.0311 0.0311
Loa Loa (eye worm) ribonucleotide reductase M2 B 0.0212 0.0782 0.0782
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0181 0.0625 0.0625
Loa Loa (eye worm) endoprotease bli-4 0.0142 0.0432 0.0432
Echinococcus granulosus adam 0.0237 0.0904 0.0904
Schistosoma mansoni memapsin-2 (A01 family) 0.0848 0.3965 0.3965
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0081 0.0124 0.0124
Brugia malayi ADAMTS-like protease 0.0106 0.0249 0.0249
Echinococcus multilocularis 0.0115 0.0294 0.0294
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0087 0.0152 0.0031
Brugia malayi hypothetical protein 0.0237 0.0904 0.0904
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.1887 0.9169 1
Plasmodium falciparum plasmepsin II 0.0081 0.0124 0.0045
Loa Loa (eye worm) hypothetical protein 0.0058 0.0011 0.0011
Echinococcus granulosus calpain A 0.0069 0.0064 0.0064
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdB (ribonucleotide reductase small chain) 0.0212 0.0782 0.0269
Echinococcus granulosus disintegrin and metalloproteinase 0.0075 0.0094 0.0094
Loa Loa (eye worm) hypothetical protein 0.0181 0.0625 0.0625
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0069 0.0064 0.0064
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.1287 0.6161 0.6161
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.2053 1 1
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.2053 1 1
Plasmodium vivax plasmepsin IV, putative 0.0081 0.0124 0.0045
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.2053 1 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0069 0.0064 0.0064
Brugia malayi ADAM-TS Spacer 1 family protein 0.0106 0.0249 0.0249
Schistosoma mansoni cathepsin D (A01 family) 0.0173 0.0586 0.0586
Schistosoma mansoni integrin alpha-ps 0.0068 0.0057 0.0057
Plasmodium falciparum plasmepsin VI 0.0081 0.0124 0.0045
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.2053 1 1
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0075 0.0094 0.0094
Echinococcus granulosus adam 17 protease 0.0075 0.0094 0.0094
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0212 0.0782 0.0708
Echinococcus granulosus subfamily M12B unassigned peptidase 0.0181 0.0625 0.0625
Loa Loa (eye worm) hypothetical protein 0.0106 0.0249 0.0249
Brugia malayi calpain family protein 1 0.0066 0.0049 0.0049
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.2053 1 1
Toxoplasma gondii ribonucleoside-diphosphate reductase small subunit 0.0212 0.0782 0.0666
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0075 0.0094 0.0094
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0703 0.3238 0.3238
Loa Loa (eye worm) hypothetical protein 0.0081 0.0124 0.0124
Echinococcus granulosus neuroendocrine convertase 2 0.0089 0.0167 0.0167
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0579 0.2618 0.1992
Plasmodium vivax ribonucleoside-diphosphate reductase small chain, putative 0.0212 0.0782 0.0708
Plasmodium falciparum plasmepsin IV 0.0081 0.0124 0.0045
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.2053 1 1
Mycobacterium leprae conserved hypothetical protein 0.0166 0.055 0.0518
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.2053 1 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0049 0.0049
Echinococcus granulosus furin 0.0142 0.0432 0.0432
Loa Loa (eye worm) hypothetical protein 0.0106 0.0249 0.0249
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0081 0.0124 0.0124
Echinococcus granulosus integrin alpha ps 0.0068 0.0057 0.0057
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.1887 0.9169 1
Plasmodium falciparum ribonucleoside-diphosphate reductase small chain, putative 0.0212 0.0782 0.0708
Schistosoma mansoni cathepsin D (A01 family) 0.0173 0.0586 0.0586
Echinococcus multilocularis integrin alpha 3 0.0115 0.0297 0.0297
Loa Loa (eye worm) calpain family protein 1 0.0066 0.0049 0.0049
Echinococcus multilocularis integrin alpha ps 0.0068 0.0057 0.0057
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0114 0.0289 0.0289
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0081 0.0124 0.0124
Brugia malayi endoprotease bli-4 precursor 0.0142 0.0432 0.0432
Loa Loa (eye worm) integrin alpha pat-2 0.0232 0.0882 0.0882
Plasmodium vivax aspartyl proteinase, putative 0.0081 0.0124 0.0045
Brugia malayi neuroendocrine convertase 1 precursor 0.0089 0.0167 0.0167
Echinococcus multilocularis subfamily M12B unassigned peptidase 0.0181 0.0625 0.0625
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0069 0.0064 0.0064
Schistosoma mansoni dihydroceramide desaturase 0.0075 0.0094 0.0094
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0087 0.0152 0.0152
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0212 0.0782 0.0708
Schistosoma mansoni ribonucleoside-diphosphate reductase small chain 0.0212 0.0782 0.0782
Echinococcus multilocularis neuroendocrine convertase 2 0.0089 0.0167 0.0167
Echinococcus granulosus integrin alpha 3 0.0115 0.0297 0.0297
Echinococcus multilocularis integrin alpha ps 0.0068 0.0057 0.0057
Mycobacterium ulcerans transcriptional regulator NrdR 0.0166 0.055 0.0518
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0142 0.0432 0.0432
Brugia malayi Integrin alpha pat-2 precursor 0.0151 0.0473 0.0473
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.1887 0.9169 1
Echinococcus multilocularis disintegrin and metalloproteinase 0.0075 0.0094 0.0094
Brugia malayi Reprolysin 0.0106 0.0249 0.0249
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.2053 1 1
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.1887 0.9169 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.0289 0.0289
Brugia malayi proprotein convertase 2 0.0089 0.0167 0.0167
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0087 0.0152 0.0031
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0181 0.0625 0.0625
Echinococcus multilocularis calpain A 0.0069 0.0064 0.0064
Brugia malayi angiogenesis inhibito 0.0106 0.0249 0.0249
Brugia malayi ribonucleotide reductase 2 0.0212 0.0782 0.0782
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0066 0.0049 0.0049
Echinococcus multilocularis adam 0.0237 0.0904 0.0904
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0237 0.0904 0.0904
Schistosoma mansoni integrin alpha 0.0151 0.0473 0.0473
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0081 0.0124 0.0124
Loa Loa (eye worm) reprolysin 0.0181 0.0625 0.0625
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain, putative 0.0212 0.0782 0.0708
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0087 0.0152 0.0152
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.1887 0.9169 1
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0703 0.3238 0.3238

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7 nM Inhibitory activity evaluated against recombinant human calpain 1 ChEMBL. No reference
IC50 (binding) = 7 nM Inhibitory activity evaluated against recombinant human calpain 1 ChEMBL. No reference

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

No literature references available for this target.

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