Detailed information for compound 167562

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.462 | Formula: C23H26N2O6
  • H donors: 3 H acceptors: 5 LogP: 2.51 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C[C@@H](C(=O)N[C@H]1CC(=O)OC1O)NC(=O)CC(=O)c1cccc2c1cccc2)C
  • InChi: 1S/C23H26N2O6/c1-13(2)10-17(22(29)25-18-11-21(28)31-23(18)30)24-20(27)12-19(26)16-9-5-7-14-6-3-4-8-15(14)16/h3-9,13,17-18,23,30H,10-12H2,1-2H3,(H,24,27)(H,25,29)/t17-,18-,23?/m0/s1
  • InChiKey: KGHGMUBHFANXGE-JOHXPNBHSA-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 caspase 3, apoptosis-related cysteine peptidase Starlite/ChEMBL References
Homo sapiens caspase 8, apoptosis-related cysteine peptidase Starlite/ChEMBL References
Homo sapiens caspase 1, apoptosis-related cysteine peptidase Starlite/ChEMBL References
Homo sapiens caspase 7, apoptosis-related cysteine peptidase Starlite/ChEMBL References
Homo sapiens caspase 6, 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 japonicum ko:K02187 caspase 3, apoptosis-related cysteine protease, putative 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 multilocularis caspase 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 granulosus caspase Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis caspase 3 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
Schistosoma mansoni caspase-3 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus granulosus caspase 3 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

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 6, apoptosis-related cysteine peptidase 293 aa 270 aa 34.4 %
Echinococcus granulosus caspase 8 caspase 1, apoptosis-related cysteine peptidase 383 aa 312 aa 26.6 %
Brugia malayi Cell death protein 3 precursor caspase 3, apoptosis-related cysteine peptidase 277 aa 253 aa 38.7 %
Brugia malayi Cell death protein 3 precursor caspase 7, apoptosis-related cysteine peptidase 303 aa 256 aa 37.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis caspase 8 0.0139 0.0025 0.0025
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0139 0.0025 0.0025
Echinococcus granulosus caspase 3 0.0176 0.2112 0.2112
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0187 0.2771 0.5422
Schistosoma mansoni caspase-7 (C14 family) 0.0315 1 1
Trypanosoma cruzi metacaspase, putative 0.0139 0.0025 1
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0187 0.2771 1
Echinococcus granulosus caspase 2 0.0189 0.2851 0.2851
Trypanosoma brucei metacaspase 5, putative 0.0139 0.0025 1
Trypanosoma cruzi metacaspase 5, putative 0.0139 0.0025 1
Trypanosoma brucei metacaspase 0.0139 0.0025 1
Trypanosoma cruzi metacaspase, putative 0.0139 0.0025 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0187 0.2771 0.5422
Trypanosoma brucei metacaspase MCA2 0.0139 0.0025 1
Chlamydia trachomatis 3-hydroxyacyl-ACP dehydratase 0.0228 0.5089 1
Echinococcus multilocularis caspase 0.0315 1 1
Trypanosoma brucei metacaspase MCA3 0.0139 0.0025 1
Echinococcus granulosus caspase 0.0315 1 1
Brugia malayi Cell death protein 3 precursor 0.0189 0.2851 1
Trypanosoma brucei Metacaspase-4 0.0139 0.0025 1
Onchocerca volvulus Cell death protein 3 homolog 0.0189 0.2851 0.5
Echinococcus granulosus caspase 8 0.0139 0.0025 0.0025
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0187 0.2771 0.5
Leishmania major metacaspase, putative 0.0139 0.0025 1
Toxoplasma gondii beta-hydroxyacyl-acyl carrier protein dehydratase (FABZ) 0.0228 0.5089 1
Wolbachia endosymbiont of Brugia malayi (3R)-hydroxymyristoyl-ACP dehydratase 0.0228 0.5089 1
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0315 1 1
Loa Loa (eye worm) hypothetical protein 0.0139 0.0025 0.0089
Loa Loa (eye worm) hypothetical protein 0.0189 0.2851 1
Schistosoma mansoni caspase-3 (C14 family) 0.0315 1 1
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0187 0.2771 0.5
Plasmodium vivax beta-hydroxyacyl-ACP dehydratase precursor, putative 0.0228 0.5089 1
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0139 0.0025 0.0089
Schistosoma mansoni caspase-7 (C14 family) 0.0189 0.2851 0.2851
Trypanosoma cruzi metacaspase, putative 0.0139 0.0025 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.0187 0.2771 0.5422
Echinococcus multilocularis caspase 3 0.0176 0.2112 0.2112
Trypanosoma cruzi metacaspase, putative 0.0139 0.0025 1
Trichomonas vaginalis hypothetical protein 0.0187 0.2771 1
Echinococcus multilocularis caspase 2 0.0189 0.2851 0.2851
Plasmodium falciparum beta-hydroxyacyl-ACP dehydratase 0.0228 0.5089 1
Trypanosoma cruzi metacaspase 5, putative 0.0139 0.0025 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.408 uM Inhibition of caspase-1 ChEMBL. 12270185
IC50 (binding) = 0.408 uM Inhibition of caspase-1 ChEMBL. 12270185
IC50 (binding) = 0.967 uM Inhibitory concentration against caspase-3 ChEMBL. 12270185
IC50 (binding) = 0.967 uM Inhibitory concentration against caspase-3 ChEMBL. 12270185
IC50 (binding) = 11.2 uM Inhibitory concentration against caspase-8 ChEMBL. 12270185
IC50 (binding) = 11.2 uM Inhibitory concentration against caspase-8 ChEMBL. 12270185
IC50 (binding) = 11.3 uM Inhibitory concentration against caspase-7 ChEMBL. 12270185
IC50 (binding) = 11.3 uM Inhibitory concentration against caspase-7 ChEMBL. 12270185
IC50 (binding) = 11.8 uM Inhibitory concentration required against caspase-6 ChEMBL. 12270185
IC50 (binding) = 11.8 uM Inhibitory concentration required against caspase-6 ChEMBL. 12270185

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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