Detailed information for compound 203270

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 557.68 | Formula: C33H39N3O5
  • H donors: 2 H acceptors: 4 LogP: 5.83 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC(C(=O)C(=O)N(Cc1ccccc1)Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C
  • InChi: 1S/C33H39N3O5/c1-4-28(34-31(38)29(20-24(2)3)35-33(40)41-23-27-18-12-7-13-19-27)30(37)32(39)36(21-25-14-8-5-9-15-25)22-26-16-10-6-11-17-26/h5-19,24,28-29H,4,20-23H2,1-3H3,(H,34,38)(H,35,40)
  • InChiKey: JELYROMAIZVIQA-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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 References
Homo sapiens calpain, small subunit 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 calpain family protein 1, d 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
Schistosoma mansoni 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
Echinococcus granulosus calpain A 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
Loa Loa (eye worm) hypothetical protein 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
Onchocerca volvulus 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
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
Loa Loa (eye worm) calpain family protein 1 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
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
Schistosoma japonicum Calpain-1 catalytic subunit, 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

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
Loa Loa (eye worm) hypothetical protein 0.0258 0.1552 0.1552
Loa Loa (eye worm) carboxylesterase 0.1528 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0258 0.1552 0.5
Brugia malayi Carboxylesterase family protein 0.1528 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0258 0.1552 0.1552
Echinococcus multilocularis serotonin receptor 0.0419 0.2624 0.2624
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0025 0 0.5
Schistosoma mansoni acetylcholinesterase 0.0258 0.1552 0.1552
Onchocerca volvulus 0.0258 0.1552 1
Schistosoma mansoni gliotactin 0.0258 0.1552 0.1552
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0073 0.0319 0.0319
Trypanosoma brucei calpain-like protein, putative 0.0025 0 0.5
Trypanosoma brucei calpain-like protein, putative 0.0025 0 0.5
Echinococcus granulosus calpain A 0.0073 0.0321 0.0321
Onchocerca volvulus 0.0258 0.1552 1
Brugia malayi Carboxylesterase family protein 0.0258 0.1552 0.1552
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0025 0 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.0258 0.1552 0.5
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0258 0.1552 0.1552
Loa Loa (eye worm) hypothetical protein 0.0419 0.2624 0.2624
Loa Loa (eye worm) hypothetical protein 0.0419 0.2624 0.2624
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0073 0.0319 0.0319
Loa Loa (eye worm) hypothetical protein 0.0258 0.1552 0.1552
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0258 0.1552 0.1552
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.0223 0.0223
Loa Loa (eye worm) calpain family protein 1 0.0066 0.0273 0.0273
Echinococcus multilocularis acetylcholinesterase 0.1528 1 1
Echinococcus granulosus acetylcholinesterase 0.1528 1 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0066 0.0273 0.0273
Loa Loa (eye worm) hypothetical protein 0.0041 0.0108 0.0108
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0258 0.1552 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.0258 0.1552 0.1552
Echinococcus granulosus para nitrobenzyl esterase 0.0258 0.1552 0.1552
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0025 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1528 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0258 0.1552 0.5
Echinococcus granulosus acetylcholinesterase 0.1528 1 1
Onchocerca volvulus 0.0258 0.1552 1
Loa Loa (eye worm) acetylcholinesterase 1 0.1528 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0258 0.1552 0.1552
Schistosoma mansoni biogenic amine (5HT) receptor 0.0419 0.2624 0.2624
Brugia malayi hypothetical protein 0.0258 0.1552 0.1552
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1528 1 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0048 0.0157 0.0157
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0258 0.1552 0.1552
Brugia malayi Carboxylesterase family protein 0.0258 0.1552 0.1552
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0025 0 0.5
Brugia malayi calpain family protein 1 0.0066 0.0273 0.0273
Brugia malayi Carboxylesterase family protein 0.0258 0.1552 0.1552
Echinococcus multilocularis serotonin receptor 0.0419 0.2624 0.2624
Echinococcus granulosus biogenic amine 5HT receptor 0.0419 0.2624 0.2624
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0025 0 0.5
Trypanosoma brucei calpain-like protein, putative 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0258 0.1552 0.1552
Echinococcus multilocularis BC026374 protein (S09 family) 0.0258 0.1552 0.1552
Onchocerca volvulus 0.0258 0.1552 1
Echinococcus multilocularis neuroligin 0.0258 0.1552 0.1552
Trypanosoma brucei antigen, putative 0.0025 0 0.5
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0073 0.0319 0.0319
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0025 0 0.5
Brugia malayi Carboxylesterase family protein 0.0258 0.1552 0.1552
Loa Loa (eye worm) carboxylesterase 0.0258 0.1552 0.1552
Trypanosoma brucei calpain-like protein, putative 0.0025 0 0.5
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0258 0.1552 0.1552
Echinococcus multilocularis acetylcholinesterase 0.1528 1 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0025 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0258 0.1552 0.5
Loa Loa (eye worm) hypothetical protein 0.0258 0.1552 0.1552
Onchocerca volvulus 0.0258 0.1552 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0258 0.1552 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0025 0 0.5
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0025 0 0.5
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0025 0 0.5
Brugia malayi calpain family protein 1 0.0066 0.0273 0.0273
Echinococcus granulosus neuroligin 0.0258 0.1552 0.1552
Loa Loa (eye worm) calpain family protein 1 0.0048 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0066 0.0273 0.0273
Echinococcus granulosus BC026374 protein S09 family 0.0258 0.1552 0.1552
Loa Loa (eye worm) carboxylesterase 0.0258 0.1552 0.1552
Echinococcus multilocularis carboxylesterase 5A 0.1528 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0258 0.1552 0.1552
Loa Loa (eye worm) hypothetical protein 0.1528 1 1
Plasmodium vivax calpain, putative 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0258 0.1552 0.1552
Echinococcus granulosus carboxylesterase 5A 0.1528 1 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0258 0.1552 0.1552
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0258 0.1552 0.1552
Echinococcus multilocularis calpain A 0.0073 0.0321 0.0321
Echinococcus multilocularis calpain family protein 1, d 0.0048 0.0157 0.0157
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0073 0.0319 0.0319

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > 5 uM Inhibitory activity of alpha-keto esters towards calpain 1 at pH 8.0. ChEMBL. 8230139
Ki (binding) > 5 uM Inhibitory activity of alpha-keto esters towards calpain 1 at pH 8.0. ChEMBL. 8230139
Ki (binding) = 31 uM Inhibition of alpha-keto esters towards cathepsin B at pH 5.2 ChEMBL. 8230139
Ki (binding) = 31 uM Inhibition of alpha-keto esters towards cathepsin B at pH 5.2 ChEMBL. 8230139

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

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.