Detailed information for compound 300712

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 400.508 | Formula: C19H29FN2O4S
  • H donors: 2 H acceptors: 4 LogP: 3.67 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C[C@H](NC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)F)CCC(C)C)CC(C)C
  • InChi: 1S/C19H29FN2O4S/c1-13(2)5-10-18(19(24)21-16(12-23)11-14(3)4)22-27(25,26)17-8-6-15(20)7-9-17/h6-9,12-14,16,18,22H,5,10-11H2,1-4H3,(H,21,24)/t16-,18+/m1/s1
  • InChiKey: MBMNFMYCQWWSCY-AEFFLSMTSA-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 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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 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
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
Onchocerca volvulus 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
Echinococcus multilocularis 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
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 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
Loa Loa (eye worm) hypothetical protein 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
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) nuclear hormone receptor family member nhr-41 0.1272 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.1272 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.1272 1 1
Schistosoma mansoni zinc finger protein 0.06 0.4183 0.4107
Brugia malayi nuclear hormone receptor 0.1272 1 1
Brugia malayi nuclear receptor RXR 0.06 0.4183 0.4107
Brugia malayi hypothetical protein 0.0672 0.4806 0.4738
Loa Loa (eye worm) hypothetical protein 0.06 0.4183 0.4183
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.1272 1 1
Schistosoma mansoni nuclear hormone receptor 0.06 0.4183 0.4107
Schistosoma mansoni steroid hormone receptor ad4bp 0.1272 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.1272 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.1272 1 1
Brugia malayi nuclear receptor NHR-88 0.1272 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.1272 1 1
Loa Loa (eye worm) hypothetical protein 0.0672 0.4806 0.4806
Echinococcus multilocularis FTZ F1 alpha 0.1272 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.1272 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.1272 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.1272 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.1272 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.1272 1 1
Loa Loa (eye worm) DR-78 0.06 0.4183 0.4183
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.1272 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.1272 1 1
Loa Loa (eye worm) hypothetical protein 0.06 0.4183 0.4183
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.1272 1 1
Brugia malayi nuclear hormone receptor family member odr-7 0.06 0.4183 0.4107
Brugia malayi Steroid receptor seven-up type 2 0.1272 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0672 0.4806 0.4738
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.06 0.4183 0.4107
Echinococcus multilocularis Nuclear hormone receptor HR96 0.06 0.4183 0.4076
Echinococcus granulosus nuclear receptor 2DBD gamma 0.06 0.4183 0.4076
Brugia malayi nuclear receptor NHR-88 0.06 0.4183 0.4107
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0672 0.4806 0.4738
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0138 0.0181 0.0052
Loa Loa (eye worm) hypothetical protein 0.06 0.4183 0.4183
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.06 0.4183 0.4107
Loa Loa (eye worm) hypothetical protein 0.1272 1 1
Brugia malayi nuclear receptor RXR 0.0672 0.4806 0.4738
Brugia malayi Nuclear hormone receptor family member nhr-19 0.1272 1 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.0129 0.0129
Schistosoma mansoni nuclear receptor 0.06 0.4183 0.4107
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.1272 1 1
Loa Loa (eye worm) hypothetical protein 0.06 0.4183 0.4183
Brugia malayi nuclear receptor NHR-67 0.06 0.4183 0.4107
Brugia malayi hypothetical protein 0.0672 0.4806 0.4738
Loa Loa (eye worm) hypothetical protein 0.1272 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.1272 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.1272 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.1272 1 1
Loa Loa (eye worm) hypothetical protein 0.0672 0.4806 0.4806
Brugia malayi Nuclear hormone receptor-like 1 0.0672 0.4806 0.4738
Brugia malayi Nuclear hormone receptor E75 0.06 0.4183 0.4107
Echinococcus multilocularis ecdysone induced protein 78C 0.1272 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.1272 1 1
Echinococcus multilocularis nuclear receptor nhr 48 0.06 0.4183 0.4076
Brugia malayi Nuclear hormone receptor E75 0.06 0.4183 0.4107
Brugia malayi Nuclear hormone receptor family member nhr-14 0.1272 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.1272 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.1272 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.1272 1 1
Echinococcus granulosus thyroid hormone receptor alpha 0.06 0.4183 0.4076
Schistosoma mansoni RAR-like nuclear receptor 0.1272 1 1
Brugia malayi orphan nuclear receptor NR2E1 0.06 0.4183 0.4107
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.1272 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.06 0.4183 0.4076
Schistosoma mansoni retinoid-x-receptor (RXR) 0.1272 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.1272 1 1
Schistosoma mansoni nuclear hormone receptor 0.06 0.4183 0.4107
Schistosoma mansoni thyroid hormone receptor 0.1272 1 1
Onchocerca volvulus Bile acid receptor homolog 0.1272 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.1272 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.1272 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0672 0.4806 0.4711
Brugia malayi Nuclear hormone receptor-like 1 0.0672 0.4806 0.4738
Brugia malayi Nuclear hormone receptor family member nhr-1 0.1272 1 1
Loa Loa (eye worm) hypothetical protein 0.0672 0.4806 0.4806
Schistosoma mansoni nuclear receptor 0.06 0.4183 0.4107
Brugia malayi Nuclear hormone receptor family member nhr-40 0.1272 1 1
Echinococcus granulosus nuclear receptor nhr 48 0.06 0.4183 0.4076
Loa Loa (eye worm) hypothetical protein 0.06 0.4183 0.4183
Brugia malayi hypothetical protein 0.06 0.4183 0.4107
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.1272 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.1272 1 1
Loa Loa (eye worm) hypothetical protein 0.1272 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.1272 1 1
Brugia malayi hypothetical protein 0.06 0.4183 0.4107
Brugia malayi ecdysone receptor 0.06 0.4183 0.4107
Loa Loa (eye worm) steroid hormone receptor 0.1272 1 1
Loa Loa (eye worm) hypothetical protein 0.06 0.4183 0.4183
Loa Loa (eye worm) hypothetical protein 0.1272 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.1272 1 1
Loa Loa (eye worm) hypothetical protein 0.1272 1 1
Loa Loa (eye worm) hypothetical protein 0.1272 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.1272 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.1272 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0672 0.4806 0.4711
Brugia malayi conserved hypotetical protein 0.06 0.4183 0.4107
Schistosoma mansoni nuclear hormone receptor 0.1272 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.1272 1 1
Onchocerca volvulus 0.1272 1 1
Loa Loa (eye worm) calpain family protein 1 0.0132 0.0129 0.0129
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0672 0.4806 0.4806
Loa Loa (eye worm) nuclear receptor nhr-7B 0.06 0.4183 0.4183
Schistosoma mansoni thyroid hormone receptor 0.1272 1 1
Loa Loa (eye worm) hypothetical protein 0.06 0.4183 0.4183
Loa Loa (eye worm) hypothetical protein 0.06 0.4183 0.4183
Brugia malayi nuclear hormone receptor 0.06 0.4183 0.4107
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.1272 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.1272 1 1
Loa Loa (eye worm) hypothetical protein 0.06 0.4183 0.4183
Schistosoma mansoni coup transcription factor 0.1272 1 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.06 0.4183 0.4107
Echinococcus granulosus Nuclear hormone receptor HR96 0.06 0.4183 0.4076
Echinococcus granulosus nuclear receptor 2DBD gamma 0.1272 1 1
Loa Loa (eye worm) hypothetical protein 0.06 0.4183 0.4183
Loa Loa (eye worm) nuclear hormone receptor 0.06 0.4183 0.4183
Onchocerca volvulus Protein ultraspiracle homolog 0.1272 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.06 0.4183 0.4076
Brugia malayi tailless protein 0.06 0.4183 0.4107
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0138 0.0181 0.0052
Echinococcus granulosus retinoic acid receptor rxr beta a 0.1272 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.06 0.4183 0.4076
Loa Loa (eye worm) nuclear receptor NHR-67 0.06 0.4183 0.4183
Brugia malayi Nuclear hormone receptor family member nhr-41 0.1272 1 1
Loa Loa (eye worm) hypothetical protein 0.1272 1 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.06 0.4183 0.4076
Loa Loa (eye worm) hypothetical protein 0.0672 0.4806 0.4806
Echinococcus granulosus FTZ F1 alpha 0.1272 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.06 0.4183 0.4076
Loa Loa (eye worm) hypothetical protein 0.06 0.4183 0.4183
Loa Loa (eye worm) hypothetical protein 0.1272 1 1
Loa Loa (eye worm) hypothetical protein 0.06 0.4183 0.4183
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.06 0.4183 0.4107
Loa Loa (eye worm) hypothetical protein 0.06 0.4183 0.4183
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.06 0.4183 0.4076
Schistosoma mansoni nuclear receptor nhr-48 0.06 0.4183 0.4107
Loa Loa (eye worm) hypothetical protein 0.0672 0.4806 0.4806
Brugia malayi steroid hormone receptor 0.1272 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.1272 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 260 nM In vitro inhibition of porcine mu-calpain. ChEMBL. 12593666
IC50 (binding) = 260 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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