Detailed information for compound 1276699

Basic information

Technical information
  • TDR Targets ID: 1276699
  • Name: 6-[[2-[(4-ethyl-8,8-dimethyl-2-oxo-9,10-dihyd ropyrano[6,5-h]chromen-5-yl)oxy]acetyl]amino] hexanoic acid
  • MW: 445.505 | Formula: C24H31NO7
  • H donors: 2 H acceptors: 4 LogP: 3.12 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cc(=O)oc2c1c(OCC(=O)NCCCCCC(=O)O)cc1c2CCC(O1)(C)C
  • InChi: 1S/C24H31NO7/c1-4-15-12-21(29)31-23-16-9-10-24(2,3)32-17(16)13-18(22(15)23)30-14-19(26)25-11-7-5-6-8-20(27)28/h12-13H,4-11,14H2,1-3H3,(H,25,26)(H,27,28)
  • InChiKey: HZAJZUMCJOZNEL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 6-[[2-[(4-ethyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-5-yl)oxy]-1-oxoethyl]amino]hexanoic acid
  • 6-[[2-[(4-ethyl-2-keto-8,8-dimethyl-9,10-dihydropyrano[6,5-h]chromen-5-yl)oxy]acetyl]amino]hexanoic acid
  • 6-[2-[(4-ethyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[6,5-h]chromen-5-yl)oxy]ethanoylamino]hexanoic acid
  • STOCK1N-66053

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Sus scrofa Trypsin Starlite/ChEMBL No references
Saccharomyces cerevisiae Rce1p Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus CAAX prenyl protease 2 Get druggable targets OG5_129169 All targets in OG5_129169
Leishmania infantum CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) Get druggable targets OG5_129169 All targets in OG5_129169
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum expressed protein Get druggable targets OG5_129169 All targets in OG5_129169
Trypanosoma cruzi CAAX prenyl protease 2, putative Get druggable targets OG5_129169 All targets in OG5_129169
Brugia malayi CAAX amino terminal protease family protein Get druggable targets OG5_129169 All targets in OG5_129169
Candida albicans ras and a-factor terminal proteolysis Get druggable targets OG5_129169 All targets in OG5_129169
Schistosoma mansoni family U48 unassigned peptidase (U48 family) Get druggable targets OG5_129169 All targets in OG5_129169
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K08658 prenyl protein peptidase, putative Get druggable targets OG5_129169 All targets in OG5_129169
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like Get druggable targets OG5_129169 All targets in OG5_129169
Giardia lamblia Hypothetical protein Get druggable targets OG5_129169 All targets in OG5_129169
Brugia malayi Trypsin family protein Get druggable targets OG5_126639 All targets in OG5_126639
Candida albicans ras and a-factor terminal proteolysis Get druggable targets OG5_129169 All targets in OG5_129169
Echinococcus multilocularis CAAX prenyl protease 2 Get druggable targets OG5_129169 All targets in OG5_129169
Leishmania mexicana CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) Get druggable targets OG5_129169 All targets in OG5_129169
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129169 All targets in OG5_129169
Leishmania braziliensis CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) Get druggable targets OG5_129169 All targets in OG5_129169
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Trypanosoma brucei gambiense CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48), putative Get druggable targets OG5_129169 All targets in OG5_129169
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) Get druggable targets OG5_129169 All targets in OG5_129169
Schistosoma mansoni family U48 unassigned peptidase (U48 family) Get druggable targets OG5_129169 All targets in OG5_129169
Entamoeba histolytica CAAX prenyl protease family Get druggable targets OG5_129169 All targets in OG5_129169
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) Get druggable targets OG5_129169 All targets in OG5_129169
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Trypanosoma congolense CAAX amino terminal protease, putative Get druggable targets OG5_129169 All targets in OG5_129169
Trypanosoma brucei CAAX amino terminal protease, putative Get druggable targets OG5_129169 All targets in OG5_129169
Leishmania donovani CAAX prenyl protease 2, putative Get druggable targets OG5_129169 All targets in OG5_129169
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Drosophila melanogaster CG31267 gene product from transcript CG31267-RA Trypsin   231 aa 233 aa 32.2 %
Echinococcus granulosus enteropeptidase Trypsin   231 aa 230 aa 28.3 %
Trypanosoma cruzi hypothetical protein, conserved Trypsin   231 aa 188 aa 23.9 %
Loa Loa (eye worm) hypothetical protein Trypsin   231 aa 238 aa 21.4 %
Drosophila melanogaster CG4815 gene product from transcript CG4815-RA Trypsin   231 aa 212 aa 27.4 %
Drosophila melanogaster CG30323 gene product from transcript CG30323-RB Trypsin   231 aa 210 aa 23.3 %
Schistosoma japonicum ko:K01346 pancreatic elastase II [EC3.4.21.71], putative Trypsin   231 aa 303 aa 24.1 %
Drosophila melanogaster CG10405 gene product from transcript CG10405-RB Trypsin   231 aa 242 aa 31.8 %
Drosophila melanogaster CG18420 gene product from transcript CG18420-RA Trypsin   231 aa 239 aa 28.4 %
Drosophila melanogaster CG14990 gene product from transcript CG14990-RA Trypsin   231 aa 238 aa 29.4 %
Schistosoma japonicum IPR001254,Peptidase S1 and S6, chymotrypsin/Hap;IPR009003,Peptidase, trypsin-like serine and cysteine,domain-containing Trypsin   231 aa 225 aa 23.1 %
Drosophila melanogaster CG33465 gene product from transcript CG33465-RC Trypsin   231 aa 225 aa 21.8 %
Drosophila melanogaster CG3916 gene product from transcript CG3916-RA Trypsin   231 aa 245 aa 31.4 %
Drosophila melanogaster Spatzle-Processing Enzyme Trypsin   231 aa 271 aa 29.1 %
Drosophila melanogaster CG9733 gene product from transcript CG9733-RB Trypsin   231 aa 262 aa 31.3 %
Drosophila melanogaster CG31326 gene product from transcript CG31326-RA Trypsin   231 aa 249 aa 24.1 %
Echinococcus multilocularis glycoprotein Antigen 5 Trypsin   231 aa 301 aa 22.3 %
Drosophila melanogaster CG9997 gene product from transcript CG9997-RB Trypsin   231 aa 194 aa 23.2 %
Drosophila melanogaster Jonah 66Ci Trypsin   231 aa 234 aa 32.9 %
Schistosoma mansoni aminopeptidase PILS (M01 family) Trypsin   231 aa 300 aa 22.3 %
Drosophila melanogaster Jonah 65Aii Trypsin   231 aa 235 aa 35.3 %
Drosophila melanogaster CG34436 gene product from transcript CG34436-RA Trypsin   231 aa 214 aa 22.0 %
Drosophila melanogaster CG31220 gene product from transcript CG31220-RB Trypsin   231 aa 263 aa 27.8 %
Drosophila melanogaster CG18180 gene product from transcript CG18180-RA Trypsin   231 aa 233 aa 27.9 %
Drosophila melanogaster CG33458 gene product from transcript CG33458-RA Trypsin   231 aa 254 aa 28.4 %
Drosophila melanogaster CG4914 gene product from transcript CG4914-RA Trypsin   231 aa 245 aa 38.8 %
Neospora caninum ELMO/CED-12 family domain-containing protein, putative Trypsin   231 aa 193 aa 22.8 %
Schistosoma mansoni cercarial elastase (S01 family) Trypsin   231 aa 201 aa 22.9 %
Echinococcus granulosus glycoprotein Antigen 5 Trypsin   231 aa 301 aa 23.9 %
Drosophila melanogaster CG30083 gene product from transcript CG30083-RB Trypsin   231 aa 209 aa 29.7 %
Drosophila melanogaster Jonah 99Ci Trypsin   231 aa 235 aa 31.9 %
Echinococcus multilocularis Mastin Trypsin   231 aa 306 aa 24.2 %
Schistosoma mansoni cercarial elastase (S01 family) Trypsin   231 aa 235 aa 25.5 %
Schistosoma japonicum Enteropeptidase, putative Trypsin   231 aa 262 aa 25.6 %
Drosophila melanogaster CG17239 gene product from transcript CG17239-RB Trypsin   231 aa 227 aa 33.5 %
Drosophila melanogaster CG30287 gene product from transcript CG30287-RA Trypsin   231 aa 249 aa 27.7 %
Schistosoma japonicum Cercarial protease precursor (EC 3.4.21.-) (Cercarial elastase), putative Trypsin   231 aa 204 aa 25.0 %
Drosophila melanogaster CG9673 gene product from transcript CG9673-RB Trypsin   231 aa 239 aa 27.6 %
Echinococcus granulosus transmembrane protease serine 3 Trypsin   231 aa 234 aa 33.8 %
Schistosoma japonicum Transmembrane protease, serine 9, putative Trypsin   231 aa 246 aa 21.1 %
Drosophila melanogaster CG3505 gene product from transcript CG3505-RA Trypsin   231 aa 232 aa 30.6 %
Schistosoma mansoni cercarial elastase (S01 family) Trypsin   231 aa 235 aa 25.5 %
Echinococcus multilocularis enteropeptidase Trypsin   231 aa 230 aa 27.8 %
Drosophila melanogaster CG5909 gene product from transcript CG5909-RA Trypsin   231 aa 256 aa 28.9 %
Schistosoma mansoni cercarial elastase (S01 family) Trypsin   231 aa 237 aa 24.1 %
Drosophila melanogaster CG11313 gene product from transcript CG11313-RC Trypsin   231 aa 255 aa 31.8 %
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Trypsin   231 aa 302 aa 24.8 %
Onchocerca volvulus Trypsin   231 aa 251 aa 22.7 %
Drosophila melanogaster CG32277 gene product from transcript CG32277-RA Trypsin   231 aa 221 aa 33.5 %
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) Trypsin   231 aa 286 aa 25.2 %
Drosophila melanogaster Jonah 65Aiii Trypsin   231 aa 241 aa 34.0 %
Onchocerca volvulus Trypsin   231 aa 212 aa 21.2 %
Drosophila melanogaster CG30288 gene product from transcript CG30288-RC Trypsin   231 aa 245 aa 29.0 %
Echinococcus granulosus Mastin Trypsin   231 aa 306 aa 23.9 %
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family Trypsin   231 aa 286 aa 24.8 %
Echinococcus multilocularis transmembrane protease serine 3 Trypsin   231 aa 233 aa 33.0 %
Drosophila melanogaster CG13744 gene product from transcript CG13744-RA Trypsin   231 aa 249 aa 31.3 %
Drosophila melanogaster CG6582 gene product from transcript CG6582-RA Trypsin   231 aa 187 aa 23.5 %
Schistosoma japonicum ko:K09637 transmembrane protease, serine 6, putative Trypsin   231 aa 242 aa 28.9 %
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Trypsin   231 aa 247 aa 35.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0111 0.5756 0.5
Trypanosoma brucei CAAX amino terminal protease, putative 0.0111 0.5756 0.5
Giardia lamblia Hypothetical protein 0.0111 0.5756 0.5
Loa Loa (eye worm) hypothetical protein 0.0114 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0114 1 1
Echinococcus multilocularis CAAX prenyl protease 2 0.0111 0.5756 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0114 1 1
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0111 0.5756 0.5
Loa Loa (eye worm) hypothetical protein 0.0114 1 1
Echinococcus granulosus CAAX prenyl protease 2 0.0111 0.5756 0.5
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0111 0.5756 0.5
Onchocerca volvulus 0.0114 1 1
Entamoeba histolytica CAAX prenyl protease family 0.0111 0.5756 0.5
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0111 0.5756 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 4.325 uM PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618] ChEMBL. No reference
AC50 (binding) = 13.97 uM PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618] ChEMBL. No reference
IC50 (functional) > 100 uM PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658] ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 20.5878 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 23.9341 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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