Detailed information for compound 203148

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 495.61 | Formula: C28H37N3O5
  • H donors: 3 H acceptors: 4 LogP: 4.95 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(C(=O)C(=O)NCC(c1ccccc1)C)NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C
  • InChi: 1S/C28H37N3O5/c1-5-23(25(32)27(34)29-17-20(4)22-14-10-7-11-15-22)30-26(33)24(16-19(2)3)31-28(35)36-18-21-12-8-6-9-13-21/h6-15,19-20,23-24H,5,16-18H2,1-4H3,(H,29,34)(H,30,33)(H,31,35)
  • InChiKey: BALDEWOSOSUCAN-UHFFFAOYSA-N  

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 References
Homo sapiens calpain 2, (m/II) large subunit Starlite/ChEMBL 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
Schistosoma japonicum Calpain-A, 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 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
Loa Loa (eye worm) 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 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
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
Echinococcus granulosus calpain A 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) 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 multilocularis 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

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 %
Echinococcus granulosus calpain A calpain 2, (m/II) large subunit 622 aa 663 aa 31.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Animal haem peroxidase family protein 0.0104 0.1626 0.1935
Schistosoma mansoni peroxidasin 0.0104 0.1626 0.1626
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0075 0.0762 0.0906
Brugia malayi Blistered cuticle protein 3 0.0104 0.1626 0.1935
Onchocerca volvulus Chorion peroxidase homolog 0.0104 0.1626 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0104 0.1626 0.1935
Schistosoma mansoni inositol transporter 0.0075 0.0762 0.0762
Echinococcus granulosus high affinity choline transporter 1 0.0075 0.0762 0.0906
Loa Loa (eye worm) hypothetical protein 0.0104 0.1626 0.1935
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0332 0.8402 1
Toxoplasma gondii cathepsin B 0.0109 0.1782 1
Loa Loa (eye worm) animal heme peroxidase 0.0104 0.1626 0.1935
Echinococcus granulosus sodium:myo inositol cotransporter 0.0075 0.0762 0.0906
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0142 0.2738 0.2738
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0109 0.1782 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.1626 0.1935
Onchocerca volvulus Peroxidasin homolog 0.0104 0.1626 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.1626 0.1935
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0075 0.0762 0.0906
Brugia malayi Animal haem peroxidase family protein 0.0104 0.1626 0.1935
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0142 0.2738 0.3259
Loa Loa (eye worm) hypothetical protein 0.0117 0.1997 0.2377
Echinococcus multilocularis peroxidasin 0.0104 0.1626 0.1935
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0132 0.2442 0.2442
Onchocerca volvulus 0.0104 0.1626 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.1626 0.1935
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0109 0.1782 0.5
Schistosoma mansoni sodium/solute symporter 0.0075 0.0762 0.0762
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0332 0.8402 0.8402
Echinococcus multilocularis calpain family protein 1, d 0.0097 0.1408 0.1675
Schistosoma mansoni high-affinity choline transporter 0.0075 0.0762 0.0762
Echinococcus multilocularis solute carrier family 5 0.0075 0.0762 0.0906
Loa Loa (eye worm) animal heme peroxidase 0.0104 0.1626 0.1935
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0142 0.2738 0.2738
Onchocerca volvulus 0.0104 0.1626 1
Loa Loa (eye worm) animal heme peroxidase 0.0104 0.1626 0.1935
Brugia malayi GH02984p 0.0075 0.0762 0.0906
Plasmodium vivax calpain, putative 0.005 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.1626 0.1935
Loa Loa (eye worm) hypothetical protein 0.0104 0.1626 0.1935
Loa Loa (eye worm) calpain family protein 1 0.0097 0.1408 0.1675
Loa Loa (eye worm) hypothetical protein 0.0104 0.1626 0.1935
Brugia malayi Peroxidasin 0.0104 0.1626 0.1935
Loa Loa (eye worm) hypothetical protein 0.0132 0.2442 0.2906
Schistosoma mansoni inositol transporter 0.0075 0.0762 0.0762
Loa Loa (eye worm) hypothetical protein 0.0075 0.0762 0.0906
Echinococcus granulosus calpain A 0.0142 0.2746 0.3269
Onchocerca volvulus 0.0082 0.0963 0.2328
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0109 0.1782 0.2121
Giardia lamblia Cathepsin B precursor 0.0109 0.1782 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0104 0.1626 0.1935
Trypanosoma brucei cysteine peptidase C (CPC) 0.0109 0.1782 1
Onchocerca volvulus Dual oxidase homolog 0.0104 0.1626 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.0963 0.1146
Echinococcus multilocularis cathepsin b 0.0332 0.8402 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.1626 0.1935
Giardia lamblia Cathepsin B precursor 0.0109 0.1782 0.5
Onchocerca volvulus Peroxidase homolog 0.0104 0.1626 1
Echinococcus multilocularis high affinity choline transporter 1 0.0075 0.0762 0.0906
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0075 0.0762 0.0906
Brugia malayi hypothetical protein 0.0104 0.1626 0.1935
Echinococcus granulosus sodium:glucose cotransporter 0.0075 0.0762 0.0906
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0109 0.1782 0.1782
Onchocerca volvulus 0.0104 0.1626 1
Brugia malayi calpain family protein 1 0.0132 0.2442 0.2906
Onchocerca volvulus Peroxidase homolog 0.0104 0.1626 1
Echinococcus granulosus peroxidasin 0.0104 0.1626 0.1935
Loa Loa (eye worm) hypothetical protein 0.0075 0.0762 0.0906
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0075 0.0762 0.0906
Brugia malayi Animal haem peroxidase family protein 0.0104 0.1626 0.1935
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0142 0.2738 0.3259
Schistosoma mansoni peroxidasin 0.0104 0.1626 0.1626
Loa Loa (eye worm) hypothetical protein 0.0104 0.1626 0.1935
Brugia malayi Animal haem peroxidase family protein 0.0104 0.1626 0.1935
Brugia malayi Sodium:solute symporter family protein 0.0075 0.0762 0.0906
Loa Loa (eye worm) hypothetical protein 0.0104 0.1626 0.1935
Brugia malayi cathepsin B-like cysteine proteinase 0.0332 0.8402 1
Brugia malayi calpain family protein 1 0.0132 0.2442 0.2906
Loa Loa (eye worm) hypothetical protein 0.0104 0.1626 0.1935
Loa Loa (eye worm) hypothetical protein 0.0104 0.1626 0.1935
Echinococcus granulosus solute carrier family 5 0.0075 0.0762 0.0906
Loa Loa (eye worm) hypothetical protein 0.0104 0.1626 0.1935
Giardia lamblia Cathepsin B precursor 0.0109 0.1782 0.5
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0332 0.8402 0.8402
Echinococcus multilocularis cathepsin b 0.0332 0.8402 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0332 0.8402 0.8402
Loa Loa (eye worm) hypothetical protein 0.0332 0.8402 1
Echinococcus granulosus cathepsin b 0.0332 0.8402 1
Echinococcus granulosus cathepsin b 0.0332 0.8402 1
Loa Loa (eye worm) cathepsin B 0.0109 0.1782 0.2121
Echinococcus granulosus sodium:glucose cotransporter 2 0.0075 0.0762 0.0906
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0332 0.8402 0.8402
Loa Loa (eye worm) hypothetical protein 0.0097 0.1408 0.1675
Loa Loa (eye worm) hypothetical protein 0.0104 0.1626 0.1935
Onchocerca volvulus Peroxidasin homolog 0.0104 0.1626 1
Loa Loa (eye worm) calpain family protein 1 0.0132 0.2442 0.2906
Brugia malayi Animal haem peroxidase family protein 0.0104 0.1626 0.1935
Echinococcus multilocularis calpain A 0.0142 0.2746 0.3269

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 27 uM Inhibitory potency against rat platelet membrane permeability at pH 7.35 ChEMBL. 8230139
Ki (binding) = 0.059 uM Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0 ChEMBL. 8230139
Ki (binding) = 0.059 uM Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0 ChEMBL. 8230139
Ki (binding) = 0.32 uM Inhibitory activity of alpha-keto esters towards calpain 1 at pH 8.0. ChEMBL. 8230139
Ki (binding) = 0.32 uM Inhibitory activity of alpha-keto esters towards calpain 1 at pH 8.0. 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.

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