Detailed information for compound 154056

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 434.457 | Formula: C24H27NaO6
  • H donors: 1 H acceptors: 5 LogP: 5.02 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1c(COc2ccc(cc2)C(=O)CC(CC(=O)[O-])(C)C)ccc(c1O)C(=O)C.[Na+]
  • InChi: 1S/C24H28O6.Na/c1-5-19-17(8-11-20(15(2)25)23(19)29)14-30-18-9-6-16(7-10-18)21(26)12-24(3,4)13-22(27)28;/h6-11,29H,5,12-14H2,1-4H3,(H,27,28);/q;+1/p-1
  • InChiKey: ZGAWKFNONFXZPS-UHFFFAOYSA-M  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus jun protein 0.0094 0.0412 0.0412
Mycobacterium ulcerans hypothetical protein 0.029 0.3038 0.45
Echinococcus granulosus Glycosyl transferase family 35 0.0104 0.0548 0.0548
Loa Loa (eye worm) glycogen phosphorylase 0.0104 0.0548 0.07
Trichomonas vaginalis valacyclovir hydrolase, putative 0.029 0.3038 1
Plasmodium falciparum lysophospholipase, putative 0.029 0.3038 1
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0071 0.0101 0.0101
Schistosoma mansoni serine/threonine protein kinase 0.0071 0.0101 0.0163
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0095 0.042 0.0536
Schistosoma mansoni fatty-acid amide hydrolase 0.0526 0.6198 1
Echinococcus granulosus protein kinase C gamma type 0.025 0.2505 0.2505
Loa Loa (eye worm) carboxylesterase 0.0131 0.0906 0.1156
Trichomonas vaginalis AGC family protein kinase 0.0071 0.0101 0.0069
Echinococcus multilocularis serine threonine protein kinase 0.025 0.2505 0.2505
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.029 0.3038 1
Echinococcus multilocularis expressed protein 0.0809 1 1
Echinococcus granulosus acetylcholinesterase 0.0131 0.0906 0.0906
Echinococcus granulosus carboxylesterase 5A 0.0131 0.0906 0.0906
Loa Loa (eye worm) hypothetical protein 0.0092 0.0378 0.0482
Schistosoma mansoni serine/threonine protein kinase 0.0205 0.1903 0.3071
Echinococcus multilocularis Glycosyl transferase, family 35 0.0104 0.0548 0.0548
Loa Loa (eye worm) ShTK domain-containing protein 0.0095 0.042 0.0536
Schistosoma mansoni serine/threonine protein kinase 0.03 0.3177 0.5126
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.029 0.3038 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0526 0.6198 0.6198
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0071 0.0101 0.0129
Echinococcus multilocularis serine:threonine protein kinase N2 0.0071 0.0101 0.0101
Schistosoma mansoni serine/threonine protein kinase 0.0071 0.0101 0.0163
Loa Loa (eye worm) AGC/PKN protein kinase 0.0071 0.0101 0.0129
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0095 0.042 0.0536
Trichomonas vaginalis conserved hypothetical protein 0.029 0.3038 1
Loa Loa (eye worm) AGC/AKT protein kinase 0.0071 0.0101 0.0129
Echinococcus multilocularis glycogen phosphorylase 0.0104 0.0548 0.0548
Schistosoma mansoni jun-related protein 0.0077 0.0176 0.0284
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0071 0.0101 0.0129
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0094 0.0412 0.0412
Loa Loa (eye worm) hypothetical protein 0.0526 0.6198 0.7912
Echinococcus multilocularis protein kinase c epsilon type 0.0205 0.1903 0.1903
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0172 0.1461 0.1461
Schistosoma mansoni amidase 0.0526 0.6198 1
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0181 0.1574 0.201
Onchocerca volvulus Glycogen phosphorylase homolog 0.0104 0.0548 0.1289
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.029 0.3038 1
Echinococcus granulosus Protein kinase C brain isozyme 0.03 0.3177 0.3177
Brugia malayi carbohydrate phosphorylase 0.0104 0.0548 0.07
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0071 0.0101 0.0101
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.029 0.3038 1
Echinococcus granulosus serine:threonine protein kinase N2 0.0071 0.0101 0.0101
Trichomonas vaginalis AGC family protein kinase 0.0071 0.0101 0.0069
Mycobacterium ulcerans short chain dehydrogenase 0.0567 0.6752 1
Mycobacterium ulcerans lysophospholipase 0.029 0.3038 0.45
Mycobacterium tuberculosis Possible lysophospholipase 0.029 0.3038 0.45
Loa Loa (eye worm) ShTK domain-containing protein 0.0095 0.042 0.0536
Plasmodium falciparum lysophospholipase, putative 0.029 0.3038 1
Echinococcus granulosus NDR protein kinase 0.0071 0.0101 0.0101
Brugia malayi protein kinase C II. 0.0205 0.1903 0.2429
Schistosoma mansoni tyrosinase precursor 0.0095 0.042 0.0677
Brugia malayi small heat shock protein 0.0648 0.7834 1
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0063 0 0.5
Brugia malayi Carboxylesterase family protein 0.0131 0.0906 0.1156
Mycobacterium tuberculosis Probable oxidoreductase 0.0567 0.6752 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0526 0.6198 0.6198
Brugia malayi Common central domain of tyrosinase family protein 0.0095 0.042 0.0536
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0063 0 0.5
Brugia malayi bZIP transcription factor family protein 0.0094 0.0412 0.0526
Loa Loa (eye worm) hypothetical protein 0.038 0.4251 0.5426
Trypanosoma brucei rac serine-threonine kinase, putative 0.0071 0.0101 0.0332
Trichomonas vaginalis AGC family protein kinase 0.0071 0.0101 0.0069
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0131 0.0906 0.1462
Entamoeba histolytica glycogen phosphorylase, putative 0.0104 0.0548 0.1524
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0095 0.042 0.0536
Trichomonas vaginalis AGC family protein kinase 0.0071 0.0101 0.0069
Onchocerca volvulus 0.0095 0.042 0.0882
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0071 0.0101 0.0101
Brugia malayi Protein kinase domain containing protein 0.0071 0.0101 0.0129
Schistosoma mansoni atypical protein kinase C 0.0121 0.0773 0.1248
Plasmodium falciparum lysophospholipase, putative 0.029 0.3038 1
Plasmodium falciparum esterase, putative 0.029 0.3038 1
Echinococcus multilocularis carboxylesterase 5A 0.0131 0.0906 0.0906
Echinococcus granulosus glycogen phosphorylase 0.0104 0.0548 0.0548
Entamoeba histolytica glycogen phosphorylase, putative 0.0104 0.0548 0.1524
Loa Loa (eye worm) hypothetical protein 0.0648 0.7834 1
Echinococcus granulosus acetylcholinesterase 0.0131 0.0906 0.0906
Schistosoma mansoni tyrosinase precursor 0.0095 0.042 0.0677
Chlamydia trachomatis glycogen phosphorylase 0.0104 0.0548 1
Brugia malayi Carboxylesterase family protein 0.0131 0.0906 0.1156
Echinococcus multilocularis Protein kinase C, brain isozyme 0.03 0.3177 0.3177
Schistosoma mansoni glycogen phosphorylase 0.0104 0.0548 0.0885
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0071 0.0101 0.0101
Trichomonas vaginalis AGC family protein kinase 0.0071 0.0101 0.0069
Onchocerca volvulus 0.0095 0.042 0.0882
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.029 0.3038 1
Loa Loa (eye worm) hypothetical protein 0.031 0.33 0.4212
Echinococcus multilocularis glycogen phosphorylase 0.0104 0.0548 0.0548
Brugia malayi ShTK domain containing protein 0.0095 0.042 0.0536
Echinococcus multilocularis acetylcholinesterase 0.0131 0.0906 0.0906
Loa Loa (eye worm) hypothetical protein 0.031 0.33 0.4212
Trichomonas vaginalis conserved hypothetical protein 0.029 0.3038 1
Echinococcus granulosus protein kinase c iota type 0.0121 0.0773 0.0773
Trypanosoma brucei monoglyceride lipase, putative 0.029 0.3038 1
Echinococcus granulosus protein kinase c epsilon type 0.0205 0.1903 0.1903
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0071 0.0101 0.0101
Brugia malayi Protein kinase c protein 2 0.0231 0.2247 0.2868
Onchocerca volvulus 0.031 0.33 1
Echinococcus multilocularis serine:threonine protein kinase 38 0.0071 0.0101 0.0101
Trichomonas vaginalis AGC family protein kinase 0.0071 0.0101 0.0069
Giardia lamblia Glycogen phosphorylase 0.0104 0.0548 0.5
Loa Loa (eye worm) hypothetical protein 0.0172 0.1461 0.1865
Trichomonas vaginalis glycogen phosphorylase, putative 0.0104 0.0548 0.1582
Schistosoma mansoni serine/threonine protein kinase 0.0071 0.0101 0.0163
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.029 0.3038 1
Onchocerca volvulus 0.0095 0.042 0.0882
Brugia malayi hypothetical protein 0.0074 0.0141 0.018
Loa Loa (eye worm) hypothetical protein 0.0223 0.2134 0.2724
Loa Loa (eye worm) hypothetical protein 0.0095 0.042 0.0536
Trichomonas vaginalis AGC family protein kinase 0.0071 0.0101 0.0069
Echinococcus granulosus serine:threonine protein kinase N2 0.0079 0.0208 0.0208
Schistosoma mansoni glycogen phosphorylase 0.0104 0.0548 0.0885
Loa Loa (eye worm) hypothetical protein 0.0095 0.042 0.0536
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0095 0.042 0.0536
Trichomonas vaginalis AGC family protein kinase 0.0071 0.0101 0.0069
Trichomonas vaginalis AGC family protein kinase 0.0071 0.0101 0.0069
Schistosoma mansoni serine/threonine kinase 0.0071 0.0101 0.0163
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0094 0.0412 0.0412
Loa Loa (eye worm) tyrosinase 1 0.0095 0.042 0.0536
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0526 0.6198 0.6198
Onchocerca volvulus 0.0095 0.042 0.0882
Loa Loa (eye worm) hypothetical protein 0.0131 0.0906 0.1156
Trichomonas vaginalis AGC family protein kinase 0.0071 0.0101 0.0069
Echinococcus granulosus glycogen phosphorylase 0.0104 0.0548 0.0548
Echinococcus granulosus fatty acid amide hydrolase 1 0.0526 0.6198 0.6198
Trichomonas vaginalis AGC family protein kinase 0.0071 0.0101 0.0069
Loa Loa (eye worm) hypothetical protein 0.036 0.3972 0.5071
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0205 0.1903 0.2429
Brugia malayi p70 ribosomal S6 kinase beta 0.0071 0.0101 0.0129
Brugia malayi amidase 0.0526 0.6198 0.7912
Entamoeba histolytica PH domain containing protein kinase, putative 0.0079 0.0208 0.0364
Schistosoma mansoni serine/threonine protein kinase 0.0071 0.0101 0.0163
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0071 0.0101 0.0129
Echinococcus multilocularis protein kinase c iota type 0.0121 0.0773 0.0773
Leishmania major monoglyceride lipase, putative 0.029 0.3038 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0131 0.0906 0.1156
Schistosoma mansoni serine/threonine protein kinase 0.03 0.3177 0.5126
Toxoplasma gondii AGC kinase 0.0071 0.0101 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.029 0.3038 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.029 0.3038 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0104 0.0548 0.1582
Brugia malayi Protein kinase domain containing protein 0.0071 0.0101 0.0129
Brugia malayi Protein kinase domain containing protein 0.0071 0.0101 0.0129
Loa Loa (eye worm) AGC/NDR protein kinase 0.0071 0.0101 0.0129
Plasmodium vivax PST-A protein 0.029 0.3038 1
Schistosoma mansoni hypothetical protein 0.0077 0.0176 0.0284
Brugia malayi Hr1 repeat family protein 0.0071 0.0101 0.0129
Loa Loa (eye worm) hypothetical protein 0.031 0.33 0.4212
Echinococcus multilocularis acetylcholinesterase 0.0131 0.0906 0.0906
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.029 0.3038 1
Echinococcus multilocularis RNA directed DNA polymerase 0.0172 0.1461 0.1461
Trypanosoma cruzi monoglyceride lipase, putative 0.029 0.3038 1
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0071 0.0101 0.0101
Echinococcus multilocularis serine:threonine protein kinase N2 0.0148 0.1138 0.1138
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0071 0.0101 0.0129
Echinococcus multilocularis jun protein 0.0094 0.0412 0.0412
Echinococcus granulosus RNA directed DNA polymerase 0.0172 0.1461 0.1461
Loa Loa (eye worm) hypothetical protein 0.0131 0.0906 0.1156

Activities

Activity type Activity value Assay description Source Reference
pA2 (functional) = 6.86 pA2 value of the compound was determined on guinea pig parenchyma tissue in presence of LTD4 as agonist ChEMBL. 1654427
pA2 (functional) = 7.2 pA2 value of the compound was determined on guinea pig trachea tissue in presence of LTE4 as agonist ChEMBL. 1654427
pA2 (functional) = 7.44 pA2 value of the compound was determined on guinea pig parenchyma tissue in presence of LTE4 as agonist ChEMBL. 1654427
pA2 (functional) = 8.01 pA2 value of the compound was determined on guinea pig ileum tissue in presence of LTE4 as agonist ChEMBL. 1654427
pKB (functional) = 7.46 In vitro ability to antagonize LTD4-induced contractions of guinea pig ileum. ChEMBL. 1654427
pKB (functional) < 5 Antagonistic activity of the compound with LTC4 as agonist in ileum tissue of guinea pig smooth muscles. ChEMBL. 1654427
pKB (functional) < 5 Antagonistic activity of the compound with LTC4 as agonist in trachea tissue of guinea pig smooth muscles. ChEMBL. 1654427
pKB (functional) < 5 Antagonistic activity of the compound with Histamin as agonist in ileum tissue of guinea pig smooth muscles. ChEMBL. 1654427
pKB (functional) < 5 Antagonistic activity of the compound with Bradykinin as agonist in ileum tissue of guinea pig smooth muscles. ChEMBL. 1654427
pKB (functional) < 5 Antagonistic activity of the compound with Carbamylcholine as agonist in trachea tissue of guinea pig smooth muscles. ChEMBL. 1654427
pKB (functional) < 5 Antagonistic activity of the compound with U-46,619 as agonist in trachea tissue of guinea pig smooth muscles. ChEMBL. 1654427
pKB (functional) = 6.52 Antagonistic activity of the compound with LTD4 as agonist in trachea tissue of guinea pig smooth muscles. ChEMBL. 1654427
pKB (functional) = 6.74 Antagonistic activity of the compound with LTD4 as agonist in parenchyma tissue of guinea pig smooth muscles. ChEMBL. 1654427
pKB (functional) = 7.09 Antagonistic activity of the compound with LTE4 as agonist in trachea tissue of guinea pig smooth muscles. ChEMBL. 1654427
pKB (functional) = 7.13 Antagonistic activity of the compound with LTE4 as agonist in parenchyma tissue of guinea pig smooth muscles. ChEMBL. 1654427
pKB (functional) = 7.46 In vitro ability to antagonize LTD4-induced contractions of guinea pig ileum. ChEMBL. 1654427
pKB (functional) = 7.46 Antagonistic activity of the compound with LTD4 as agonist in ileum tissue of guinea pig smooth muscles. ChEMBL. 1654427
pKB (functional) = 7.73 Antagonistic activity of the compound with LTE4 as agonist in ileum tissue of guinea pig smooth muscles. ChEMBL. 1654427

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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