Detailed information for compound 290260

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 438.539 | Formula: C24H26N2O4S
  • H donors: 2 H acceptors: 4 LogP: 4.37 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C[C@H](NC(=O)[C@H](C(C)C)NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1ccccc1
  • InChi: 1S/C24H26N2O4S/c1-17(2)23(24(28)25-21(16-27)14-18-8-4-3-5-9-18)26-31(29,30)22-13-12-19-10-6-7-11-20(19)15-22/h3-13,15-17,21,23,26H,14H2,1-2H3,(H,25,28)/t21-,23+/m1/s1
  • InChiKey: SJKUJZDIIXDACO-GGAORHGYSA-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 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Echinococcus granulosus calpain A 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 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
Loa Loa (eye worm) hypothetical protein 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
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
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
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
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
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 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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) calpain family protein 1 0.0097 0.009 0.009
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0138 0.0336 0.0811
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0205 0.0745 0.0458
Loa Loa (eye worm) calpain family protein 1 0.0132 0.03 0.03
Loa Loa (eye worm) hypothetical protein 0.0097 0.009 0.009
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0294 0.128 0.2186
Echinococcus multilocularis calpain A 0.0138 0.0336 0.0452
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0138 0.0336 0.0811
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0997 0.5535 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0294 0.128 0.1011
Schistosoma mansoni choline o-acyltransferase 0.0205 0.0745 1
Onchocerca volvulus 0.0205 0.0745 1
Onchocerca volvulus 0.0205 0.0745 1
Echinococcus multilocularis choline O acetyltransferase 0.0205 0.0745 0.1202
Loa Loa (eye worm) hypothetical protein 0.0205 0.0745 0.0745
Onchocerca volvulus 0.0205 0.0745 1
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0997 0.5535 1
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0294 0.128 0.128
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0997 0.5535 1
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0997 0.5535 1
Brugia malayi Choline O-acetyltransferase 0.0205 0.0745 0.0458
Leishmania major carnitine palmitoyltransferase-like protein 0.0294 0.128 0.1118
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0294 0.128 0.1816
Onchocerca volvulus 0.0205 0.0745 1
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0138 0.0336 0.0452
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0205 0.0745 0.0745
Loa Loa (eye worm) hypothetical protein 0.0117 0.021 0.021
Echinococcus granulosus choline O acetyltransferase 0.0205 0.0745 0.0786
Schistosoma mansoni choline o-acyltransferase 0.0205 0.0745 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.03 0.03
Loa Loa (eye worm) hypothetical protein 0.1735 1 1
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.0294 0.128 0.1118
Loa Loa (eye worm) choline O-acetyltransferase 0.0205 0.0745 0.0745
Brugia malayi Choline O-acetyltransferase 0.0205 0.0745 0.0458
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0294 0.128 1
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0997 0.5535 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 14 nM In vitro inhibition of porcine mu-calpain. ChEMBL. 12593666
IC50 (binding) = 14 nM In vitro inhibition of porcine mu-calpain. ChEMBL. 12593666

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

1 literature reference was collected for this gene.

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