Detailed information for compound 212963

Basic information

Technical information
  • TDR Targets ID: 212963
  • Name: (3S)-4-oxo-3-[[6-[[3-(5-oxo-2H-1,2,4-thiadiaz ol-3-yl)phenyl]sulfonylamino]-2-phenylhexanoy l]amino]butanoic acid
  • MW: 546.616 | Formula: C24H26N4O7S2
  • H donors: 4 H acceptors: 9 LogP: 2.44 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C[C@@H](NC(=O)C(c1ccccc1)CCCCNS(=O)(=O)c1cccc(c1)c1nsc(n1)O)CC(=O)O
  • InChi: 1S/C24H26N4O7S2/c29-15-18(14-21(30)31)26-23(32)20(16-7-2-1-3-8-16)11-4-5-12-25-37(34,35)19-10-6-9-17(13-19)22-27-24(33)36-28-22/h1-3,6-10,13,15,18,20,25H,4-5,11-12,14H2,(H,26,32)(H,30,31)(H,27,28,33)/t18-,20?/m0/s1
  • InChiKey: NREMGSBJJHGTQY-LROBGIAVSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3S)-4-oxo-3-[[6-[[3-(5-oxo-2H-1,2,4-thiadiazol-3-yl)phenyl]sulfonylamino]-2-phenyl-hexanoyl]amino]butanoic acid
  • (3S)-4-oxo-3-[[1-oxo-6-[[3-(5-oxo-2H-1,2,4-thiadiazol-3-yl)phenyl]sulfonylamino]-2-phenylhexyl]amino]butanoic acid
  • (3S)-4-keto-3-[[6-[[3-(5-keto-2H-1,2,4-thiadiazol-3-yl)phenyl]sulfonylamino]-2-phenyl-hexanoyl]amino]butyric acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens caspase 3, apoptosis-related cysteine peptidase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni caspase-3 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma japonicum ko:K02187 caspase 3, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma mansoni caspase-7 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis caspase Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma japonicum ko:K04397 caspase 7, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus granulosus caspase Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus granulosus caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cell death protein 3 precursor caspase 3, apoptosis-related cysteine peptidase 277 aa 253 aa 38.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Matrixin family protein 0.0857 0.2485 0.3747
Loa Loa (eye worm) hypothetical protein 0.0857 0.2485 0.3405
Loa Loa (eye worm) hypothetical protein 0.0928 0.2715 0.377
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.012 0.0108 0.0103
Loa Loa (eye worm) matrix metalloproteinase 0.0857 0.2485 0.3405
Echinococcus granulosus adam 17 protease 0.0201 0.037 0.0365
Brugia malayi Hemopexin family protein 0.1215 0.364 0.5488
Onchocerca volvulus Matrilysin homolog 0.1972 0.6081 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.1044 0.3088 0.4654
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0115 0.0091 0.0087
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.1044 0.3088 0.5
Brugia malayi Matrixin family protein 0.2143 0.6634 1
Brugia malayi Matrixin family protein 0.0857 0.2485 0.3747
Loa Loa (eye worm) hypothetical protein 0.1044 0.3088 0.4363
Loa Loa (eye worm) hypothetical protein 0.0384 0.096 0.098
Echinococcus multilocularis adam 17 protease 0.0183 0.0311 0.0306
Loa Loa (eye worm) matrixin family protein 0.2143 0.6634 1
Brugia malayi Matrixin family protein 0.0857 0.2485 0.3747
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0161 0.0241 0.0237
Onchocerca volvulus Matrix metalloproteinase homolog 0.19 0.5851 0.9361
Schistosoma mansoni hypothetical protein 0.1215 0.364 1
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0928 0.2715 0.7381
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.012 0.0108 0.0103
Mycobacterium ulcerans hydrolase 0.1044 0.3088 0.5
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0183 0.0311 0.0574
Onchocerca volvulus 0.1215 0.364 0.3212
Brugia malayi ADAM-TS Spacer 1 family protein 0.0193 0.0344 0.0518
Echinococcus granulosus caspase 0.012 0.0108 0.0103
Echinococcus multilocularis caspase 0.012 0.0108 0.0103
Loa Loa (eye worm) matrixin family protein 0.19 0.5851 0.8756
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.3187 1 1
Brugia malayi Matrixin family protein 0.0857 0.2485 0.3747
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0115 0.0091 0.0087
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0161 0.0241 0.0237
Loa Loa (eye worm) hypothetical protein 0.0857 0.2485 0.3405
Mycobacterium leprae PROBABLE HYDROLASE 0.1044 0.3088 0.5
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.1088 0.323 0.8839
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0161 0.0241 0.0377

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.5 uM In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate. ChEMBL. 14552750
Ki app (binding) = 0.5 uM In vitro inhibitory activity against human recombinant caspase-3 using Ac-DEVD-AFC as substrate. ChEMBL. 14552750

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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