Detailed information for compound 57824

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 263.246 | Formula: C13H13NO5
  • H donors: 2 H acceptors: 4 LogP: -0.93 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC1=CC(=O)c2c(C1=O)c(CO)c1n2CCC1O
  • InChi: 1S/C13H13NO5/c1-19-9-4-8(17)12-10(13(9)18)6(5-15)11-7(16)2-3-14(11)12/h4,7,15-16H,2-3,5H2,1H3
  • InChiKey: YFHRKFPYYOTTBO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Schistosoma mansoni protein kinase C 0.0609 0.1457 0.1457
Echinococcus multilocularis RNA directed DNA polymerase 0.2335 0.6294 0.6294
Schistosoma mansoni serine/threonine protein kinase 0.0714 0.175 0.175
Echinococcus granulosus protein kinase C gamma type 0.3138 0.8543 0.8543
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0714 0.175 0.175
Brugia malayi Protein kinase domain containing protein 0.0714 0.175 0.2175
Brugia malayi protein kinase C3,putative 0.0536 0.1251 0.1555
Brugia malayi Protein kinase domain containing protein 0.0714 0.175 0.2175
Echinococcus multilocularis serine:threonine protein kinase 38 0.0714 0.175 0.175
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.0536 0.1251 0.1251
Loa Loa (eye worm) hypothetical protein 0.0609 0.1457 0.1879
Brugia malayi C1-like domain containing protein 0.0661 0.1601 0.1991
Echinococcus granulosus raf serine:threonine protein kinase 0.052 0.1207 0.1207
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0089 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0089 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0714 0.175 0.175
Leishmania major hypothetical protein, conserved 0.0089 0 0.5
Schistosoma mansoni protein kinase C mu 0.052 0.1207 0.1207
Brugia malayi Variant SH3 domain containing protein 0.0093 0.0012 0.0015
Trichomonas vaginalis AGC family protein kinase 0.0718 0.1762 1
Brugia malayi Protein kinase domain containing protein 0.0536 0.1251 0.1555
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.244 0.6588 0.8501
Schistosoma mansoni unc-13 (munc13) 0.0609 0.1457 0.1457
Trypanosoma cruzi phosphoinositide-specific phospholipase C, putative 0.0089 0 0.5
Schistosoma mansoni serine/threonine kinase 0.0714 0.175 0.175
Loa Loa (eye worm) hypothetical protein 0.052 0.1207 0.1557
Leishmania major c2 domain protein, putative 0.0089 0 0.5
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0661 0.1601 0.1991
Echinococcus granulosus myotubularin protein 13 0.0524 0.1218 0.1218
Brugia malayi RhoGAP domain containing protein 0.052 0.1207 0.15
Echinococcus granulosus Rac GTPase activating protein 1 0.052 0.1207 0.1207
Schistosoma mansoni vav2 0.0524 0.1218 0.1218
Plasmodium vivax hypothetical protein, conserved 0.0089 0 0.5
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.052 0.1207 0.1207
Trichomonas vaginalis AGC family protein kinase 0.0714 0.175 0.9933
Plasmodium vivax ferlin, putative 0.0089 0 0.5
Loa Loa (eye worm) AGC/NDR protein kinase 0.0714 0.175 0.2258
Brugia malayi Pleckstrin Homology Domain 0.0524 0.1218 0.1515
Schistosoma mansoni unc-13 (munc13) 0.0609 0.1457 0.1457
Entamoeba histolytica protein kinase, putative 0.0105 0.0044 0.0212
Trichomonas vaginalis AGC family protein kinase 0.0718 0.1762 1
Schistosoma mansoni serine/threonine protein kinase 0.0536 0.1251 0.1251
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0661 0.1601 0.2066
Echinococcus granulosus guanine nucleotide exchange factor VAV2 0.052 0.1207 0.1207
Schistosoma mansoni serine/threonine protein kinase 0.052 0.1207 0.1207
Trichomonas vaginalis AGC family protein kinase 0.0718 0.1762 1
Leishmania major hypothetical protein, conserved 0.0089 0 0.5
Echinococcus multilocularis C2 calcium dependent membrane targeting 0.0609 0.1457 0.1457
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0714 0.175 0.175
Loa Loa (eye worm) hypothetical protein 0.0125 0.0101 0.013
Schistosoma mansoni serine/threonine protein kinase 0.3657 1 1
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0714 0.175 0.175
Onchocerca volvulus 0.1367 0.3581 1
Loa Loa (eye worm) hypothetical protein 0.2854 0.775 1
Loa Loa (eye worm) AGC/PKN protein kinase 0.0714 0.175 0.2258
Onchocerca volvulus 0.0649 0.1569 0.4381
Echinococcus granulosus unc 13 munc13 0.0609 0.1457 0.1457
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.2138 0.5742 0.7409
Leishmania major hypothetical protein, conserved 0.0089 0 0.5
Brugia malayi diacylglycerol kinase 0.052 0.1207 0.15
Loa Loa (eye worm) hypothetical protein 0.0524 0.1218 0.1572
Echinococcus multilocularis protein kinase c epsilon type 0.2138 0.5742 0.5742
Trypanosoma cruzi hypothetical protein, conserved 0.0089 0 0.5
Trypanosoma cruzi C2 domain containing protein, putative 0.0089 0 0.5
Echinococcus granulosus Diacylglycerol kinase theta 0.052 0.1207 0.1207
Schistosoma mansoni serine/threonine protein kinase 0.0714 0.175 0.175
Echinococcus granulosus NDR protein kinase 0.0714 0.175 0.175
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0141 0.0145 0.0187
Echinococcus granulosus serine:threonine protein kinase N2 0.0714 0.175 0.175
Echinococcus multilocularis Diacylglycerol kinase theta 0.052 0.1207 0.1207
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0093 0.0012 0.0015
Trichomonas vaginalis AGC family protein kinase 0.0714 0.175 0.9933
Loa Loa (eye worm) hypothetical protein 0.1367 0.3581 0.4621
Echinococcus multilocularis protein kinase c iota type 0.1233 0.3206 0.3206
Plasmodium falciparum ferlin, putative 0.0089 0 0.5
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.0698 0.1705 0.9681
Loa Loa (eye worm) hypothetical protein 0.2335 0.6294 0.8121
Trypanosoma cruzi hypothetical protein, conserved 0.0089 0 0.5
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0714 0.175 0.175
Trichomonas vaginalis AGC family protein kinase 0.0718 0.1762 1
Trichomonas vaginalis AGC family protein kinase 0.0714 0.175 0.9933
Leishmania major copine i-like protein 0.0089 0 0.5
Echinococcus granulosus protein kinase c epsilon type 0.2138 0.5742 0.5742
Brugia malayi RhoGEF domain containing protein 0.052 0.1207 0.15
Echinococcus multilocularis raf serine:threonine protein kinase 0.052 0.1207 0.1207
Loa Loa (eye worm) hypothetical protein 0.1367 0.3581 0.4621
Loa Loa (eye worm) RhoGAP domain-containing protein 0.052 0.1207 0.1557
Echinococcus granulosus C2 calcium dependent membrane targeting 0.0609 0.1457 0.1457
Trichomonas vaginalis AGC family protein kinase 0.0718 0.1762 1
Plasmodium vivax double C2-like domain-containing protein, putative 0.0089 0 0.5
Loa Loa (eye worm) Ras association domain family 1 isoform A 0.052 0.1207 0.1557
Trypanosoma cruzi Coiled-coil and C2 domain-containing protein 0.0089 0 0.5
Schistosoma mansoni atypical protein kinase C 0.1233 0.3206 0.3206
Echinococcus multilocularis myotubularin protein 13 0.0524 0.1218 0.1218
Trypanosoma cruzi cytoskeleton associated protein, putative 0.0089 0 0.5
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0714 0.175 0.2258
Onchocerca volvulus 0.0609 0.1457 0.4067
Entamoeba histolytica protein kinase, putative 0.0714 0.175 0.8364
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0714 0.175 0.2258
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0714 0.175 0.2258
Echinococcus granulosus protein kinase c eta type 0.052 0.1207 0.1207
Entamoeba histolytica diacylglycerol kinase, putative 0.052 0.1207 0.5767
Echinococcus granulosus N chimaerin 0.052 0.1207 0.1207
Trypanosoma cruzi hypothetical protein, conserved 0.0089 0 0.5
Loa Loa (eye worm) variant SH3 domain-containing protein 0.052 0.1207 0.1557
Loa Loa (eye worm) hypothetical protein 0.0125 0.0101 0.013
Loa Loa (eye worm) hypothetical protein 0.052 0.1207 0.1557
Echinococcus multilocularis serine:threonine protein kinase N2 0.1529 0.4036 0.4036
Leishmania major c2 domain protein, putative 0.0089 0 0.5
Brugia malayi Variant SH3 domain containing protein 0.052 0.1207 0.15
Loa Loa (eye worm) AGC/AKT protein kinase 0.0718 0.1762 0.2273
Trypanosoma brucei rac serine-threonine kinase, putative 0.0718 0.1762 1
Trypanosoma cruzi synaptotagmin, putative 0.0089 0 0.5
Loa Loa (eye worm) hypothetical protein 0.052 0.1207 0.1557
Echinococcus multilocularis N chimaerin 0.052 0.1207 0.1207
Trichomonas vaginalis AGC family protein kinase 0.0718 0.1762 1
Loa Loa (eye worm) hypothetical protein 0.1887 0.5038 0.65
Loa Loa (eye worm) hypothetical protein 0.052 0.1207 0.1557
Echinococcus multilocularis Protein kinase C, brain isozyme 0.3657 1 1
Schistosoma mansoni rac gtpase activating protein 0.052 0.1207 0.1207
Loa Loa (eye worm) hypothetical protein 0.052 0.1207 0.1557
Entamoeba histolytica hypothetical protein 0.052 0.1207 0.5767
Loa Loa (eye worm) hypothetical protein 0.052 0.1207 0.1557
Toxoplasma gondii diacylglycerol kinase, putative 0.052 0.1207 0.6895
Echinococcus multilocularis Rac GTPase activating protein 1 0.052 0.1207 0.1207
Schistosoma mansoni serine/threonine protein kinase 0.0714 0.175 0.175
Trypanosoma cruzi hypothetical protein, conserved 0.0089 0 0.5
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0714 0.175 0.2258
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0714 0.175 0.175
Echinococcus multilocularis unc 13 (munc13) 0.0609 0.1457 0.1457
Brugia malayi Protein kinase c protein 2 0.296 0.8045 1
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0714 0.175 0.175
Entamoeba histolytica diacylglycerol kinase, putative 0.052 0.1207 0.5767
Trypanosoma cruzi hypothetical protein, conserved 0.0089 0 0.5
Entamoeba histolytica protein kinase, putative 0.0105 0.0044 0.0212
Brugia malayi protein kinase C II. 0.2138 0.5742 0.7138
Entamoeba histolytica PH domain containing protein kinase, putative 0.0836 0.2092 1
Echinococcus granulosus RNA directed DNA polymerase 0.2335 0.6294 0.6294
Trypanosoma cruzi cytoskeleton associated protein, putative 0.0089 0 0.5
Echinococcus multilocularis protein kinase c eta type 0.052 0.1207 0.1207
Schistosoma mansoni protein kinase C mu 0.0661 0.1601 0.1601
Echinococcus granulosus protein kinase c iota type 0.1233 0.3206 0.3206
Loa Loa (eye worm) hypothetical protein 0.1367 0.3581 0.4621
Trypanosoma cruzi C2 domain/Ankyrin repeats (3 copies), putative 0.0089 0 0.5
Brugia malayi Protein kinase domain containing protein 0.0718 0.1762 0.219
Leishmania major hypothetical protein, conserved 0.0089 0 0.5
Onchocerca volvulus 0.0125 0.0101 0.0281
Leishmania major hypothetical protein, conserved 0.0089 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0536 0.1251 0.1251
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.0536 0.1251 0.1251
Loa Loa (eye worm) RasGEF domain-containing protein 0.052 0.1207 0.1557
Brugia malayi RhoGAP domain containing protein 0.052 0.1207 0.15
Schistosoma mansoni diacylglycerol kinase theta 0.052 0.1207 0.1207
Brugia malayi Ras association domain family 1 isoform A 0.052 0.1207 0.15
Schistosoma mansoni hypothetical protein 0.052 0.1207 0.1207
Echinococcus granulosus serine:threonine protein kinase N2 0.0831 0.208 0.208
Loa Loa (eye worm) hypothetical protein 0.0645 0.1557 0.2009
Brugia malayi Hr1 repeat family protein 0.0714 0.175 0.2175
Onchocerca volvulus 0.0645 0.1557 0.4348
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.052 0.1207 0.1207
Brugia malayi p70 ribosomal S6 kinase beta 0.0714 0.175 0.2175
Loa Loa (eye worm) hypothetical protein 0.0649 0.1569 0.2024
Loa Loa (eye worm) raf kinase 0.052 0.1207 0.1557
Echinococcus multilocularis serine threonine protein kinase 0.3138 0.8543 0.8543
Loa Loa (eye worm) hypothetical protein 0.208 0.5581 0.7201
Entamoeba histolytica protein kinase, putative 0.0718 0.1762 0.842
Entamoeba histolytica protein kinase, putative 0.0718 0.1762 0.842
Schistosoma mansoni diacylglycerol kinase theta 0.052 0.1207 0.1207
Leishmania major hypothetical protein, conserved 0.0089 0 0.5
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.2335 0.6294 0.6294
Trichomonas vaginalis AGC family protein kinase 0.0718 0.1762 1
Toxoplasma gondii AGC kinase 0.0714 0.175 1
Schistosoma mansoni serine/threonine protein kinase 0.3657 1 1
Trypanosoma cruzi cAMP binding protein, putative 0.0089 0 0.5
Brugia malayi diacylglycerol kinase 0.052 0.1207 0.15
Plasmodium falciparum ferlin, putative 0.0089 0 0.5
Leishmania major hypothetical protein, conserved 0.0089 0 0.5
Entamoeba histolytica protein kinase, putative 0.0714 0.175 0.8364
Leishmania major phospholipase c-like protein 0.0089 0 0.5
Echinococcus multilocularis guanine nucleotide exchange factor VAV2 0.052 0.1207 0.1207
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0536 0.1251 0.1614
Echinococcus multilocularis serine:threonine protein kinase N2 0.0714 0.175 0.175
Schistosoma mansoni serine/threonine protein kinase 0.2138 0.5742 0.5742
Plasmodium falciparum double C2-like domain-containing protein 0.0089 0 0.5
Plasmodium vivax ferlin, putative 0.0089 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0089 0 0.5
Leishmania major hypothetical protein, conserved 0.0089 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0718 0.1762 1
Trypanosoma cruzi synaptotagmin, putative 0.0089 0 0.5

Activities

Activity type Activity value Assay description Source Reference
ID50 (functional) = 1146 ng ml-1 In vitro antitumor activity against L1210 lymphocytic leukiemia tumor cell line was determined ChEMBL. 2500528
ID50 (functional) = 1146 ng ml-1 In vitro antitumor activity against L1210 lymphocytic leukiemia tumor cell line was determined ChEMBL. 2500528
ID50 (functional) = 2599 ng ml-1 In vitro antitumor activity against A204 rhabdomyosarcoma tumor cell line was determined ChEMBL. 2500528
ID50 (functional) = 2599 ng ml-1 In vitro antitumor activity against WiDr colon carcinoma tumor cell line was determined ChEMBL. 2500528
ID50 (functional) = 2599 ng ml-1 In vitro antitumor activity against A204 rhabdomyosarcoma tumor cell line was determined ChEMBL. 2500528
ID50 (functional) = 2599 ng ml-1 In vitro antitumor activity against WiDr colon carcinoma tumor cell line was determined ChEMBL. 2500528

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.