Detailed information for compound 1375396

Basic information

Technical information
  • TDR Targets ID: 1375396
  • Name: STOCK4S-20542
  • MW: 455.465 | Formula: C25H21N5O4
  • H donors: 1 H acceptors: 2 LogP: 1.57 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CNC(=O)c1cc2c(n(c1=N)Cc1ccco1)nc1n(c2=O)cccc1
  • InChi: 1S/C25H21N5O4/c1-33-17-9-7-16(8-10-17)14-27-24(31)19-13-20-23(28-21-6-2-3-11-29(21)25(20)32)30(22(19)26)15-18-5-4-12-34-18/h2-13,26H,14-15H2,1H3,(H,27,31)
  • InChiKey: BTLRIDGVKQJUGK-UHFFFAOYSA-N  

Network

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Synonyms

  • MLS000040411
  • SMR000043711

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL No references
Homo sapiens caspase 7, apoptosis-related cysteine peptidase Starlite/ChEMBL No references
Homo sapiens caspase 1, apoptosis-related cysteine peptidase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
Schistosoma japonicum ko:K02187 caspase 3, 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
Echinococcus granulosus caspase 3 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:K04397 caspase 7, apoptosis-related cysteine protease, putative 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

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 7, apoptosis-related cysteine peptidase 303 aa 256 aa 37.1 %
Echinococcus granulosus caspase 8 caspase 1, apoptosis-related cysteine peptidase 383 aa 312 aa 26.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0277 0.149 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0277 0.149 0.5
Brugia malayi Serine protease Z688.6 precursor 0.0277 0.149 0.149
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0141 0.0327 0.0327
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0277 0.149 0.149
Schistosoma mansoni caspase-7 (C14 family) 0.0141 0.0327 0.0327
Trichomonas vaginalis conserved hypothetical protein 0.0277 0.149 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0277 0.149 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0277 0.149 0.5
Trichomonas vaginalis prolylcarboxypeptidase, putative 0.0277 0.149 0.5
Onchocerca volvulus 0.0277 0.149 1
Trypanosoma cruzi serine carboxypeptidase S28, putative 0.0277 0.149 0.5
Trypanosoma cruzi putative prolyl carboxypeptidase, putative 0.0277 0.149 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0277 0.149 0.5
Trypanosoma cruzi serine carboxypeptidase S28, putative 0.0277 0.149 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0277 0.149 0.5
Schistosoma mansoni caspase-3 (C14 family) 0.0141 0.0327 0.0327
Toxoplasma gondii serine carboxypeptidase s28 protein 0.0277 0.149 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0277 0.149 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0277 0.149 0.5
Trichomonas vaginalis lysosomal pro-X carboxypeptidase, putative 0.0277 0.149 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0277 0.149 0.5
Loa Loa (eye worm) hypothetical protein 0.1267 1 1
Loa Loa (eye worm) hypothetical protein 0.1267 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0277 0.149 0.5
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.1267 1 1
Brugia malayi Serine protease Z688.6 precursor 0.0277 0.149 0.149
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0277 0.149 0.149
Echinococcus multilocularis caspase 0.0141 0.0327 0.0327
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0277 0.149 0.5
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0141 0.0327 0.0327
Loa Loa (eye worm) hypothetical protein 0.1267 1 1
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.0277 0.149 0.5
Giardia lamblia Thymus-specific serine protease precursor 0.0277 0.149 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0277 0.149 0.5
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0277 0.149 0.149
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.1267 1 1
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.0277 0.149 0.5
Loa Loa (eye worm) hypothetical protein 0.0277 0.149 0.149
Entamoeba histolytica serine carboxypeptidase (S28) family protein 0.0277 0.149 0.5
Trichomonas vaginalis prolylcarboxypeptidase, putative 0.0277 0.149 0.5
Trichomonas vaginalis Clan SC, family S28, unassigned serine peptidase 0.0277 0.149 0.5
Giardia lamblia Serine peptidase, putative 0.0277 0.149 0.5
Echinococcus granulosus caspase 0.0141 0.0327 0.0327
Schistosoma mansoni lysosomal Pro-Xaa carboxypeptidase (S28 family) 0.1267 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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