Detailed information for compound 323084

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 400.374 | Formula: C18H22F2N2O6
  • H donors: 3 H acceptors: 5 LogP: 1.91 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: FCC(=O)C(NC(=O)[C@H](C(C)C)NC(=O)OCc1ccc(cc1)F)CC(=O)O
  • InChi: 1S/C18H22F2N2O6/c1-10(2)16(17(26)21-13(7-15(24)25)14(23)8-19)22-18(27)28-9-11-3-5-12(20)6-4-11/h3-6,10,13,16H,7-9H2,1-2H3,(H,21,26)(H,22,27)(H,24,25)/t13?,16-/m0/s1
  • InChiKey: PMUIIUDXFUVAGD-VYIIXAMBSA-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 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
Echinococcus multilocularis 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 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
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
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
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
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
Plasmodium falciparum metacaspase 1 0.0032 0 0.5
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0106 0.4922 0.4922
Echinococcus granulosus tar DNA binding protein 0.0071 0.2602 0.2602
Echinococcus granulosus caspase 0.012 0.5816 0.5816
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.1595 0.1595
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2602 0.2602
Plasmodium vivax hypothetical protein, conserved 0.0032 0 0.5
Brugia malayi hypothetical protein 0.0041 0.056 0.056
Plasmodium falciparum metacaspase-like protein 0.0032 0 0.5
Echinococcus multilocularis caspase 3 0.0088 0.3694 0.3694
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0032 0 0.5
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.012 0.5816 0.5816
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2602 0.2602
Trypanosoma brucei polo-like protein kinase 0.0106 0.4922 1
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.4922 1
Brugia malayi RNA recognition motif domain containing protein 0.0071 0.2602 0.2602
Schistosoma mansoni caspase-7 (C14 family) 0.012 0.5816 0.5816
Loa Loa (eye worm) pip kinase 2 0.0183 1 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0106 0.4922 0.4922
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.056 0.056
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.4922 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0106 0.4922 1
Schistosoma mansoni hypothetical protein 0.0038 0.0419 0.0419
Brugia malayi TAR-binding protein 0.0071 0.2602 0.2602
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.1595 0.1595
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2602 0.2602
Trichomonas vaginalis CAMK family protein kinase 0.0053 0.1365 0.2773
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0032 0 0.5
Schistosoma mansoni kinase 0.0054 0.1458 0.1458
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.4922 1
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.012 0.5816 0.5816
Plasmodium vivax metacaspase 1, putative 0.0032 0 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0106 0.4922 1
Loa Loa (eye worm) RNA binding protein 0.0071 0.2602 0.2602
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.1595 0.1595
Loa Loa (eye worm) hypothetical protein 0.0183 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.4922 1
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.056 0.056
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2602 0.2602
Loa Loa (eye worm) TAR-binding protein 0.0071 0.2602 0.2602
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0419 0.0419
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0106 0.4922 0.4922
Schistosoma mansoni caspase-3 (C14 family) 0.012 0.5816 0.5816
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2602 0.2602
Brugia malayi RNA binding protein 0.0071 0.2602 0.2602
Schistosoma mansoni hypothetical protein 0.0041 0.056 0.056
Echinococcus multilocularis phosphatidylinositol 5 phosphate 4 kinase type 2 0.0183 1 1
Onchocerca volvulus 0.0183 1 1
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.0183 1 1
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0032 0 0.5
Brugia malayi serine/threonine-protein kinase plk-2 0.0106 0.4922 0.4922
Entamoeba histolytica serine/threonine protein kinase, putative 0.0106 0.4922 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0071 0.2602 0.2602
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.0183 1 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.1595 0.1595
Giardia lamblia Kinase, PLK 0.0106 0.4922 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0106 0.4922 0.4922
Onchocerca volvulus Serine\/threonine kinase homolog 0.0106 0.4922 0.4922
Loa Loa (eye worm) hypothetical protein 0.0038 0.0419 0.0419
Echinococcus granulosus phosphatidylinositol 5 phosphate 4 kinase type 2 0.0183 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.4922 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0106 0.4922 1
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.4922 1
Echinococcus granulosus caspase 3 0.0088 0.3694 0.3694
Echinococcus multilocularis caspase 0.012 0.5816 0.5816
Echinococcus multilocularis tar DNA binding protein 0.0071 0.2602 0.2602
Trichomonas vaginalis CAMK family protein kinase 0.0053 0.1365 0.2773
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.4922 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.056 0.056

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 28 nM Inhibitory activity against human recombinant caspase-3 ChEMBL. 15454214
IC50 (binding) = 28 nM Inhibitory activity against human recombinant caspase-3 ChEMBL. 15454214
Protection (functional) = 150 nM Protecting effect of the compound against apoptosis induced by TNF-alpha in HeLa cells was determined ChEMBL. 15454214
Protection (functional) = 150 nM Protecting effect of the compound against apoptosis induced by TNF-alpha in HeLa cells was determined ChEMBL. 15454214

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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