Detailed information for compound 1526888

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 574.568 | Formula: C28H25F3N2O6S
  • H donors: 0 H acceptors: 4 LogP: 4.28 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: FCCOc1ccc(cc1)CN1c2ccc(cc2C(=O)C1=O)S(=O)(=O)N1CCC[C@H]1COc1ccc(cc1F)F
  • InChi: 1S/C28H25F3N2O6S/c29-11-13-38-21-6-3-18(4-7-21)16-32-25-9-8-22(15-23(25)27(34)28(32)35)40(36,37)33-12-1-2-20(33)17-39-26-10-5-19(30)14-24(26)31/h3-10,14-15,20H,1-2,11-13,16-17H2/t20-/m0/s1
  • InChiKey: YIJAKKNPGYYTDG-FQEVSTJZSA-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 7, apoptosis-related cysteine peptidase Starlite/ChEMBL References
Homo sapiens caspase 3, 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
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-7 (C14 family) 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 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 japonicum ko:K02187 caspase 3, 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
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 6, apoptosis-related cysteine peptidase 293 aa 270 aa 34.4 %
Brugia malayi Cell death protein 3 precursor caspase 7, apoptosis-related cysteine peptidase 303 aa 256 aa 37.1 %
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
Schistosoma mansoni sterol O-acyltransferase 1 0.0725 0.1121 0.1121
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0725 0.1121 0.1121
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.4313 1 1
Leishmania major hypothetical protein, conserved 0.0725 0.1121 0.5
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0725 0.1121 0.1121
Leishmania major glycerol uptake protein, putative 0.0725 0.1121 0.5
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0725 0.1121 0.1121
Onchocerca volvulus 0.0725 0.1121 0.5
Echinococcus granulosus o acyltransferase membrane bound domain 0.0725 0.1121 0.1121
Trichomonas vaginalis conserved hypothetical protein 0.0725 0.1121 0.5
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0725 0.1121 0.1121
Trypanosoma cruzi GUP1, putative 0.0725 0.1121 0.5
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.4313 1 1
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.4313 1 1
Trichomonas vaginalis porcupine, putative 0.0725 0.1121 0.5
Trichomonas vaginalis transmembrane protein nessy, putative 0.0725 0.1121 0.5
Schistosoma mansoni zinc finger protein 0.0725 0.1121 0.1121
Trypanosoma cruzi GUP1, putative 0.0725 0.1121 0.5
Trypanosoma brucei glycerol uptake protein, putative 0.0725 0.1121 0.5
Trypanosoma cruzi glycerol uptake protein, putative 0.0725 0.1121 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0725 0.1121 0.5
Echinococcus granulosus lysophospholipid acyltransferase 7 0.0725 0.1121 0.1121
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0725 0.1121 0.1121
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0725 0.1121 0.1121
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0725 0.1121 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0725 0.1121 0.5
Leishmania major glycerol uptake protein, putative 0.0725 0.1121 0.5
Trypanosoma cruzi glycerol uptake protein, putative 0.0725 0.1121 0.5
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.4313 1 1
Schistosoma mansoni leukocyte receptor cluster (lrc) member 4 protein 0.0725 0.1121 0.1121
Leishmania major glycerol uptake protein, putative 0.0725 0.1121 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0725 0.1121 0.5
Echinococcus multilocularis lysophospholipid acyltransferase 7 0.0725 0.1121 0.1121
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.0725 0.1121 0.1121
Echinococcus multilocularis sterol O acyltransferase 1 0.0725 0.1121 0.1121
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.4313 1 0.5
Echinococcus granulosus membrane bound acyltransferase:hhat 0.0725 0.1121 0.1121
Leishmania major glycerol uptake protein, putative 0.0725 0.1121 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0725 0.1121 0.5
Echinococcus granulosus Membrane bound O acyl transferase MBOAT 0.0725 0.1121 0.1121
Leishmania major glycerol uptake protein, putative 0.0725 0.1121 0.5
Echinococcus granulosus o acyltransferase membrane bound domain 0.0725 0.1121 0.1121
Treponema pallidum alginate O-acetylation protein (algI) 0.0725 0.1121 0.5
Trypanosoma brucei glycerol uptake protein, putative 0.0725 0.1121 0.5
Plasmodium falciparum diacylglycerol O-acyltransferase 0.4313 1 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0725 0.1121 0.5
Echinococcus granulosus o acyltransferase membrane bound domain 0.0725 0.1121 0.1121
Schistosoma mansoni membrane-bound acyltransferase/hhat 0.0725 0.1121 0.1121
Loa Loa (eye worm) hypothetical protein 0.3588 0.8206 0.798
Loa Loa (eye worm) diacylglycerol acyltransferase 0.4313 1 1
Entamoeba histolytica vacuolar protein sorting 26 0.0725 0.1121 0.5
Entamoeba histolytica hypothetical protein 0.0725 0.1121 0.5
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.4313 1 1
Echinococcus multilocularis membrane bound acyltransferase:hhat 0.0725 0.1121 0.1121
Schistosoma mansoni hypothetical protein 0.0725 0.1121 0.1121
Trypanosoma cruzi glycerol uptake protein, putative 0.0725 0.1121 0.5
Echinococcus multilocularis Membrane bound O acyl transferase, MBOAT 0.0725 0.1121 0.1121
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.0725 0.1121 0.1121
Echinococcus granulosus sterol O acyltransferase 1 0.0725 0.1121 0.1121

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 2.5 uM Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by microplate fluorescence assay ChEMBL. 21441025
IC50 (binding) = 12.3 nM Inhibition of caspase 7 by fluorometric assay ChEMBL. 21441025
IC50 (binding) = 15.2 nM Inhibition of human caspase 3 by fluorometric assay ChEMBL. 21441025
IC50 (binding) = 9125 nM Inhibition of caspase 6 by fluorometric assay ChEMBL. 21441025
IC50 (binding) > 50000 nM Inhibition of caspase 1 by fluorometric assay ChEMBL. 21441025
IC50 (binding) > 50000 nM Inhibition of caspase 8 by fluorometric assay ChEMBL. 21441025

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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