Detailed information for compound 259481

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 350.409 | Formula: C18H26N2O5
  • H donors: 3 H acceptors: 4 LogP: 1.82 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C[C@@H](NC(=O)[C@H]([C@@H](O)C)NC(=O)OCc1ccccc1)CC(C)C
  • InChi: 1S/C18H26N2O5/c1-12(2)9-15(10-21)19-17(23)16(13(3)22)20-18(24)25-11-14-7-5-4-6-8-14/h4-8,10,12-13,15-16,22H,9,11H2,1-3H3,(H,19,23)(H,20,24)/t13-,15-,16-/m0/s1
  • InChiKey: XQZBQRFNKIJSPD-BPUTZDHNSA-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
Brugia malayi calpain family protein 1 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
Onchocerca volvulus 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
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 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
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 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
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 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
Echinococcus multilocularis 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
Loa Loa (eye worm) calpain family protein 1 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-A, putative 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
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) 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
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0069 0.3658 0.3658
Loa Loa (eye worm) calpain family protein 1 0.0066 0.341 0.341
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0025 0 0.5
Brugia malayi calpain family protein 1 0.0066 0.341 0.341
Echinococcus granulosus p2X purinoceptor 4 0.0105 0.6662 0.6662
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0088 0.5267 1
Echinococcus granulosus p2X purinoceptor 4 0.0105 0.6662 0.6662
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0069 0.3658 0.3658
Brugia malayi celfurPC protein 0.0117 0.7666 0.7666
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0025 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0034 0.0784 0.1032
Schistosoma mansoni P2X receptor subunit 0.0105 0.6662 0.6662
Schistosoma mansoni P2X receptor subunit 0.0052 0.2262 0.2262
Loa Loa (eye worm) hypothetical protein 0.0067 0.3475 0.3475
Loa Loa (eye worm) hypothetical protein 0.0145 1 1
Schistosoma mansoni P2X receptor subunit 0.0105 0.6662 0.6662
Schistosoma mansoni P2X receptor subunit 0.0052 0.2262 0.2262
Schistosoma mansoni furin-1 (S08 family) 0.0063 0.3183 0.3183
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0088 0.5267 0.5267
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0034 0.0784 0.1032
Loa Loa (eye worm) hypothetical protein 0.0072 0.3944 0.3944
Echinococcus multilocularis p2X purinoceptor 4 0.0105 0.6662 0.869
Schistosoma mansoni calpain-7 (C02 family) 0.0026 0.0122 0.0122
Loa Loa (eye worm) endoprotease bli-4 0.0145 1 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0069 0.3658 0.3658
Echinococcus multilocularis p2X purinoceptor 4 0.0105 0.6662 0.869
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0025 0 0.5
Echinococcus multilocularis Furin 1 0.0034 0.0784 0.1023
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0067 0.3475 0.3475
Echinococcus granulosus neuroendocrine convertase 2 0.0091 0.5517 0.5517
Echinococcus multilocularis neuroendocrine convertase 2 0.0091 0.5517 0.7196
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0025 0 0.5
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0025 0 0.5
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0025 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0034 0.0784 0.1032
Brugia malayi SWIRM domain containing protein 0.0072 0.3944 0.3944
Loa Loa (eye worm) hypothetical protein 0.0058 0.2789 0.2789
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0025 0 0.5
Schistosoma mansoni hypothetical protein 0.0028 0.0268 0.0268
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0025 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0034 0.0784 0.1032
Loa Loa (eye worm) proprotein convertase 2 0.0034 0.0784 0.0784
Trypanosoma brucei calpain-like protein, putative 0.0025 0 0.5
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0025 0 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.0105 0.6662 0.869
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0034 0.0784 0.1032
Echinococcus granulosus furin 0.0145 1 1
Trypanosoma brucei calpain-like protein, putative 0.0025 0 0.5
Echinococcus multilocularis 0.0117 0.7666 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.341 0.341
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0025 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0034 0.0784 0.1032
Echinococcus granulosus calpain A 0.0069 0.3658 0.3658
Trypanosoma brucei antigen, putative 0.0025 0 0.5
Echinococcus multilocularis calpain A 0.0069 0.3658 0.4772
Echinococcus granulosus p2X purinoceptor 4 0.0105 0.6662 0.6662
Giardia lamblia High cysteine membrane protein Group 2 0.0054 0.2418 1
Brugia malayi neuroendocrine convertase 1 precursor 0.0091 0.5517 0.5517
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0025 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0088 0.5267 1
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0145 1 1
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0088 0.5267 0.6871
Loa Loa (eye worm) hypothetical protein 0.0048 0.1965 0.1965
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0025 0 0.5
Brugia malayi calpain family protein 1 0.0066 0.341 0.341
Echinococcus multilocularis calpain family protein 1, d 0.0048 0.1965 0.2564
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0025 0 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0067 0.3475 0.3475
Trypanosoma brucei calpain-like protein, putative 0.0025 0 0.5
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0067 0.3475 0.4533
Brugia malayi proprotein convertase 2 0.0091 0.5517 0.5517
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0025 0 0.5
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0025 0 0.5
Onchocerca volvulus 0.0072 0.3944 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.3475 0.3475
Echinococcus granulosus Furin 1 0.0034 0.0784 0.0784
Plasmodium vivax calpain, putative 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 0.2667 0.2667
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0066 0.341 0.341
Schistosoma mansoni calpain-7 (C02 family) 0.0026 0.0122 0.0122
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0069 0.3658 0.4772
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0034 0.0784 0.0784
Trypanosoma brucei calpain-like protein, putative 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.1345 0.1345
Loa Loa (eye worm) calpain family protein 1 0.0048 0.1965 0.1965

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 190 nM Inhibitory activity evaluated against recombinant human calpain 1 ChEMBL. No reference
IC50 (binding) = 190 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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