Detailed information for compound 1764523

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 494.558 | Formula: C23H30N2O8S
  • H donors: 2 H acceptors: 3 LogP: 3.25 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)c(c(c1)OC)/C=C/S(=O)(=O)Nc1ccc(c(c1)NC(C(=O)OC)(C)C)OC
  • InChi: 1S/C23H30N2O8S/c1-23(2,22(26)33-7)24-18-12-15(8-9-19(18)30-4)25-34(27,28)11-10-17-20(31-5)13-16(29-3)14-21(17)32-6/h8-14,24-25H,1-7H3/b11-10+
  • InChiKey: XOZBVACNHWHUBQ-ZHACJKMWSA-N  


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
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0018 0.0018 0.0003
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0018 0.0018 0.0018
Loa Loa (eye worm) hypothetical protein 0.0067 0.0611 0.0611
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0831 1 1
Echinococcus multilocularis insulin receptor 0.0193 0.2165 0.2165
Schistosoma mansoni cell adhesion molecule 0.0044 0.033 0.0316
Echinococcus multilocularis Immunoglobulin 0.0034 0.0211 0.0211
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0018 0.0018 0.0018
Loa Loa (eye worm) TK protein kinase 0.012 0.1267 0.1267
Brugia malayi plexin A 0.0021 0.0055 0.0041
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0831 1 0.5
Schistosoma mansoni tyrosine kinase 0.0144 0.1564 0.1552
Loa Loa (eye worm) TK/EPH protein kinase 0.0093 0.0936 0.0936
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0041 0.0299 0.0299
Schistosoma mansoni tyrosine kinase 0.0225 0.2552 0.2541
Schistosoma mansoni tyrosine kinase 0.0046 0.0364 0.0349
Onchocerca volvulus 0.0181 0.2011 0.9058
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0831 1 0.5
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0046 0.0364 0.0364
Echinococcus multilocularis tyrosine protein kinase HCK 0.0039 0.0268 0.0268
Schistosoma mansoni cell adhesion molecule 0.0018 0.0018 0.0003
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0196 0.2196 0.2196
Loa Loa (eye worm) hypothetical protein 0.0034 0.0209 0.0209
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0831 1 0.5
Schistosoma mansoni ephrin receptor 0.0075 0.0712 0.0698
Echinococcus granulosus tyrosine protein kinase HCK 0.0039 0.0268 0.0268
Giardia lamblia Kinase, CMGC MAPK 0.0831 1 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0018 0.0018 0.0018
Echinococcus multilocularis 0.0066 0.0606 0.0606
Schistosoma mansoni tyrosine kinase 0.0144 0.1564 0.1552
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0018 0.0018 0.0018
Brugia malayi Immunoglobulin I-set domain containing protein 0.0019 0.0023 0.0008
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0043 0.0316 0.0316
Echinococcus granulosus twitchin 0.005 0.041 0.041
Loa Loa (eye worm) hypothetical protein 0.005 0.0406 0.0406
Loa Loa (eye worm) TK/EGFR protein kinase 0.0225 0.2552 0.2552
Echinococcus multilocularis roundabout 2 0.0018 0.0018 0.0018
Echinococcus granulosus epidermal growth factor receptor 0.0225 0.2552 0.2552
Schistosoma mansoni serine/threonine protein kinase 0.0831 1 1
Schistosoma mansoni vesicular amine transporter 0.0034 0.0211 0.0197
Echinococcus granulosus mitogen activated protein kinase 3 0.0831 1 1
Trypanosoma brucei protein kinase, putative 0.0831 1 0.5
Echinococcus multilocularis roundabout 2 0.0052 0.0437 0.0437
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0026 0.011 0.011
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.0111 0.116 0.116
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0034 0.0211 0.0197
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0831 1 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.012 0.1267 0.1255
Echinococcus multilocularis neuroglian 0.0043 0.0318 0.0318
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0152 0.1665 0.1665
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.0111 0.116 0.116
Loa Loa (eye worm) hypothetical protein 0.0041 0.0299 0.0299
Echinococcus granulosus defective proboscis extension response 0.0034 0.0211 0.0211
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0034 0.0216 0.0216
Onchocerca volvulus 0.0019 0.0023 0.0036
Echinococcus granulosus tyrosine kinase 0.0043 0.0316 0.0316
Brugia malayi Furin-like cysteine rich region family protein 0.0225 0.2552 0.2541
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0046 0.0364 0.0364
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0831 1 0.5
Echinococcus granulosus titin 0.0019 0.0023 0.0023
Loa Loa (eye worm) hypothetical protein 0.0037 0.0242 0.0242
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0046 0.0364 0.0364
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0046 0.0364 0.0364
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0046 0.0364 0.0364
Loa Loa (eye worm) hypothetical protein 0.0018 0.0015 0.0015
Trichomonas vaginalis CMGC family protein kinase 0.0831 1 0.5
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0046 0.0364 0.0364
Echinococcus granulosus neuroglian 0.0018 0.0018 0.0018
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0831 1 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0018 0.0018 0.0003
Echinococcus granulosus mitogen activated protein kinase 0.0831 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0211 0.0211
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0018 0.0018 0.0018
Brugia malayi protein-tyrosine kinase 0.0043 0.0316 0.0302
Brugia malayi Protein kinase domain containing protein 0.0083 0.0811 0.0797
Trichomonas vaginalis CMGC family protein kinase 0.0831 1 0.5
Schistosoma mansoni tyrosine kinase 0.0152 0.1665 0.1652
Echinococcus multilocularis neuroglian 0.0018 0.0018 0.0018
Schistosoma mansoni titin 0.0019 0.0023 0.0008
Loa Loa (eye worm) TK/KIN16 protein kinase 0.023 0.2617 0.2617
Echinococcus granulosus fibroblast growth factor receptor 4 0.0111 0.116 0.116
Brugia malayi protein unc-22 0.0019 0.0023 0.0008
Brugia malayi Immunoglobulin I-set domain containing protein 0.0018 0.0018 0.0003
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0046 0.0364 0.0364
Loa Loa (eye worm) hypothetical protein 0.005 0.0406 0.0406
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0831 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.0242 0.0242
Echinococcus granulosus roundabout 2 0.0052 0.0437 0.0437
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0043 0.0316 0.0316
Echinococcus multilocularis titin 0.0019 0.0023 0.0023
Schistosoma mansoni tyrosine kinase 0.0111 0.116 0.1148
Echinococcus granulosus insulin receptor 0.0193 0.2165 0.2165
Onchocerca volvulus Tyrosine kinase homolog 0.0197 0.2218 1
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0046 0.0364 0.0364
Echinococcus multilocularis mitogen activated protein kinase 0.0831 1 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0831 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.0152 0.1665 0.1665
Echinococcus granulosus tyrosine protein kinase Src64B 0.0046 0.0364 0.0364
Schistosoma mansoni nephrin 0.0045 0.0349 0.0335
Brugia malayi Fibronectin type III domain containing protein 0.0037 0.0242 0.0228
Echinococcus granulosus roundabout 2 0.0018 0.0018 0.0018
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0034 0.0211 0.0211
Echinococcus multilocularis tyrosine protein kinase Srms 0.0043 0.0316 0.0316
Brugia malayi Immunoglobulin I-set domain containing protein 0.0037 0.0242 0.0228
Loa Loa (eye worm) TK/INSR protein kinase 0.0193 0.2165 0.2165
Echinococcus granulosus titin 0.0019 0.0023 0.0023
Echinococcus granulosus Immunoglobulin 0.0034 0.0211 0.0211
Echinococcus multilocularis fibroblast growth factor receptor 4 0.0111 0.116 0.116
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0018 0.0018 0.0018
Echinococcus multilocularis Immunoglobulin 0.0034 0.0211 0.0211
Loa Loa (eye worm) hypothetical protein 0.0037 0.0242 0.0242
Echinococcus multilocularis roundabout 2 0.0018 0.0018 0.0018
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0046 0.0364 0.0364
Loa Loa (eye worm) CAMK protein kinase 0.0019 0.0023 0.0023
Schistosoma mansoni tyrosine kinase 0.0193 0.2165 0.2153
Loa Loa (eye worm) SRC-1 0.0046 0.0364 0.0364
Loa Loa (eye worm) hypothetical protein 0.0034 0.0211 0.0211
Schistosoma mansoni neuroglian 0.0018 0.0018 0.0003
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0046 0.0364 0.0364
Echinococcus multilocularis epidermal growth factor receptor 0.0225 0.2552 0.2552
Echinococcus granulosus neuroglian 0.0043 0.0318 0.0318
Trichomonas vaginalis CMGC family protein kinase 0.0831 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0831 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0018 0.0018
Schistosoma mansoni cell adhesion molecule 0.0018 0.0018 0.0003
Schistosoma mansoni tyrosine kinase 0.0144 0.1564 0.1552
Echinococcus granulosus tyrosine protein kinase Fyn 0.0046 0.0364 0.0364
Schistosoma mansoni tyrosine kinase 0.0024 0.0088 0.0073
Brugia malayi Immunoglobulin I-set domain containing protein 0.0018 0.0018 0.0003
Onchocerca volvulus 0.0067 0.0611 0.2707
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0019 0.0023 0.0023
Brugia malayi Immunoglobulin I-set domain containing protein 0.023 0.2617 0.2607
Schistosoma mansoni serine/threonine protein kinase 0.0019 0.0023 0.0008
Entamoeba histolytica protein kinase, putative 0.0039 0.0268 0.5
Schistosoma mansoni nephrin 0.0018 0.0018 0.0003
Brugia malayi Protein kinase domain containing protein 0.0193 0.2165 0.2153
Loa Loa (eye worm) TK protein kinase 0.0039 0.0268 0.0268
Schistosoma mansoni tyrosine kinase 0.0152 0.1665 0.1652
Loa Loa (eye worm) TK protein kinase 0.0043 0.0316 0.0316
Echinococcus granulosus tyrosine protein kinase Blk 0.0043 0.0316 0.0316
Echinococcus multilocularis ephrin type A receptor 4 A 0.0075 0.0712 0.0712
Loa Loa (eye worm) hypothetical protein 0.0034 0.0211 0.0211
Echinococcus multilocularis plexin a4 0.0021 0.0055 0.0055
Echinococcus granulosus tyrosine protein kinase Lyn 0.0054 0.0456 0.0456
Echinococcus granulosus tyrosine protein kinase Src42A 0.0034 0.0216 0.0216
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0046 0.0364 0.0364
Echinococcus granulosus tyrosine protein kinase Fyn 0.0046 0.0364 0.0364
Echinococcus multilocularis tyrosine protein kinase Blk 0.0043 0.0316 0.0316
Loa Loa (eye worm) hypothetical protein 0.0075 0.071 0.071
Brugia malayi SRC-1 0.0046 0.0364 0.0349
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0831 1 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0046 0.0364 0.0364
Echinococcus granulosus tyrosine protein kinase Src42A 0.0046 0.0364 0.0364
Brugia malayi hypothetical protein 0.0037 0.0242 0.0228
Brugia malayi ephrin receptor 1 precursor 0.004 0.0279 0.0265
Echinococcus granulosus ephrin type A receptor 4 A 0.0075 0.0712 0.0712
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0196 0.2196 0.2196
Schistosoma mansoni tyrosine kinase 0.0046 0.0364 0.0349
Loa Loa (eye worm) plexin A 0.0021 0.0055 0.0055
Echinococcus granulosus epidermal growth factor receptor 0.0152 0.1665 0.1665
Echinococcus granulosus roundabout 2 0.0018 0.0018 0.0018
Echinococcus granulosus plexin a4 0.0021 0.0055 0.0055
Echinococcus granulosus contactin 0.0018 0.0018 0.0018
Schistosoma mansoni tyrosine kinase 0.0193 0.2165 0.2153
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0034 0.0211 0.0197

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.3 uM Cytotoxicity against human K562 cells after 96 hrs by trypan blue exclusion assay ChEMBL. 23750455

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23750455

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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