Detailed information for compound 1779034

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 698.98 | Formula: C33H30Cl3N5O6
  • H donors: 0 H acceptors: 3 LogP: 7.09 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1OCCN(Cc1ccc(c(c1)Cl)Cl)CCn1cnc(c1)[N+](=O)[O-])c[n+]1c(c2)c2cc3OCOc3cc2CC1.[Cl-]
  • InChi: 1S/C33H30Cl2N5O6.ClH/c1-43-29-5-3-22-13-28-24-15-31-30(45-20-46-31)14-23(24)6-7-39(28)17-25(22)33(29)44-11-10-37(16-21-2-4-26(34)27(35)12-21)8-9-38-18-32(36-19-38)40(41)42;/h2-5,12-15,17-19H,6-11,16,20H2,1H3;1H/q+1;/p-1
  • InChiKey: WVZVGWWPIBOFIV-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
Loa Loa (eye worm) hypothetical protein 0.0078 0.0979 0.0979
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0065 0.0627 0.0679
Echinococcus granulosus tyrosine protein kinase Lyn 0.0056 0.0367 0.0391
Echinococcus granulosus ephrin type A receptor 4 A 0.0082 0.1104 0.1207
Echinococcus multilocularis fibroblast growth factor receptor 4 0.0116 0.2056 0.2261
Schistosoma mansoni tyrosine kinase 0.0231 0.5285 0.5836
Brugia malayi Immunoglobulin I-set domain containing protein 0.0078 0.0999 0.0987
Echinococcus multilocularis tyrosine protein kinase Blk 0.0052 0.0267 0.028
Brugia malayi ephrin receptor 1 precursor 0.0049 0.0187 0.0174
Echinococcus granulosus plexin a4 0.0168 0.3514 0.3876
Loa Loa (eye worm) hypothetical protein 0.0078 0.0999 0.0999
Entamoeba histolytica protein kinase, putative 0.0048 0.0164 1
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0052 0.0267 0.028
Loa Loa (eye worm) hypothetical protein 0.0095 0.1459 0.1459
Schistosoma mansoni tyrosine kinase 0.0211 0.4726 0.5217
Loa Loa (eye worm) hypothetical protein 0.0059 0.0472 0.0472
Loa Loa (eye worm) hypothetical protein 0.007 0.0756 0.0756
Echinococcus multilocularis roundabout 2 0.0108 0.1831 0.2012
Echinococcus granulosus Immunoglobulin 0.0065 0.0627 0.0679
Echinococcus granulosus tyrosine kinase 0.0052 0.0267 0.028
Echinococcus granulosus roundabout 2 0.0108 0.1831 0.2012
Echinococcus multilocularis epidermal growth factor receptor 0.0231 0.5285 0.5836
Echinococcus granulosus tyrosine protein kinase Blk 0.0052 0.0267 0.028
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0056 0.0367 0.0391
Loa Loa (eye worm) TK/INSR protein kinase 0.0238 0.5461 0.5461
Echinococcus multilocularis neuroglian 0.0082 0.1108 0.1211
Schistosoma mansoni tyrosine kinase 0.0366 0.9046 1
Loa Loa (eye worm) TK protein kinase 0.0048 0.0164 0.0164
Brugia malayi SRC-1 0.0056 0.0367 0.0353
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0251 0.5833 0.6442
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0065 0.0627 0.0679
Echinococcus multilocularis semaphorin 5B 0.0059 0.0472 0.0507
Echinococcus granulosus semaphorin 5B 0.0059 0.0472 0.0507
Schistosoma mansoni tyrosine kinase 0.0056 0.0367 0.0391
Brugia malayi Protein kinase domain containing protein 0.0238 0.5461 0.5454
Schistosoma mansoni semaphorin 5-related 0.0059 0.0472 0.0507
Schistosoma mansoni tyrosine kinase 0.0056 0.0367 0.0391
Echinococcus granulosus tyrosine protein kinase Fyn 0.0056 0.0367 0.0391
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0056 0.0367 0.0391
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0052 0.0267 0.028
Echinococcus granulosus tyrosine protein kinase Src42A 0.0056 0.0367 0.0391
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0056 0.0367 0.0391
Loa Loa (eye worm) hypothetical protein 0.0083 0.1125 0.1125
Loa Loa (eye worm) hypothetical protein 0.0078 0.0999 0.0999
Loa Loa (eye worm) hypothetical protein 0.0059 0.0472 0.0472
Brugia malayi Immunoglobulin I-set domain containing protein 0.0133 0.2536 0.2526
Loa Loa (eye worm) hypothetical protein 0.0059 0.0472 0.0472
Schistosoma mansoni tyrosine kinase 0.0231 0.5285 0.5836
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0043 0.0014 0.0014
Schistosoma mansoni ephrin receptor 0.0082 0.1104 0.1207
Schistosoma mansoni plexin 0.0083 0.1125 0.123
Echinococcus granulosus tyrosine protein kinase HCK 0.0048 0.0164 0.0166
Schistosoma mansoni tyrosine kinase 0.0238 0.5461 0.603
Loa Loa (eye worm) TK protein kinase 0.0133 0.2536 0.2536
Brugia malayi hypothetical protein 0.0078 0.0999 0.0987
Echinococcus multilocularis 0.0107 0.1792 0.1969
Loa Loa (eye worm) hypothetical protein 0.0065 0.0627 0.0627
Echinococcus granulosus epidermal growth factor receptor 0.0231 0.5285 0.5836
Echinococcus granulosus tyrosine protein kinase Src64B 0.0056 0.0367 0.0391
Schistosoma mansoni hypothetical protein 0.0059 0.0472 0.0507
Schistosoma mansoni tyrosine kinase 0.0211 0.4726 0.5217
Echinococcus granulosus semaphorin 1A 0.0059 0.0472 0.0507
Brugia malayi hypothetical protein 0.0059 0.0472 0.0458
Echinococcus multilocularis Immunoglobulin 0.0065 0.0627 0.0679
Loa Loa (eye worm) sema domain-containing protein 0.0059 0.0472 0.0472
Loa Loa (eye worm) hypothetical protein 0.0142 0.2786 0.2786
Brugia malayi hypothetical protein 0.0059 0.0472 0.0458
Echinococcus multilocularis tyrosine protein kinase Srms 0.0052 0.0267 0.028
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0065 0.0627 0.0679
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0043 0.0014 0.0014
Echinococcus granulosus defective proboscis extension response 0.0065 0.0627 0.0679
Loa Loa (eye worm) TK/EPH protein kinase 0.0099 0.158 0.158
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.0116 0.2056 0.2261
Brugia malayi Furin-like cysteine rich region family protein 0.0366 0.9046 0.9045
Schistosoma mansoni vesicular amine transporter 0.0065 0.0627 0.0679
Loa Loa (eye worm) hypothetical protein 0.0059 0.0472 0.0472
Brugia malayi Sema domain containing protein 0.0059 0.0472 0.0458
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0056 0.0367 0.0391
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0056 0.0367 0.0391
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0056 0.0367 0.0391
Loa Loa (eye worm) hypothetical protein 0.0065 0.0627 0.0627
Loa Loa (eye worm) hypothetical protein 0.0059 0.0472 0.0472
Echinococcus granulosus tyrosine protein kinase Fyn 0.0056 0.0367 0.0391
Echinococcus granulosus insulin receptor 0.0238 0.5461 0.603
Schistosoma mansoni tyrosine kinase 0.005 0.0201 0.0207
Echinococcus granulosus epidermal growth factor receptor 0.0366 0.9046 1
Echinococcus granulosus twitchin 0.0082 0.1108 0.1211
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0056 0.0367 0.0391
Onchocerca volvulus 0.0302 0.7272 0.8674
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0078 0.0979 0.1068
Echinococcus multilocularis epidermal growth factor receptor 0.0366 0.9046 1
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.0116 0.2056 0.2261
Echinococcus granulosus fibroblast growth factor receptor 4 0.0116 0.2056 0.2261
Schistosoma mansoni nephrin 0.0095 0.148 0.1623
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0056 0.0367 0.0391
Loa Loa (eye worm) TK/EGFR protein kinase 0.0366 0.9046 0.9046
Brugia malayi Plexin repeat family protein 0.0142 0.2786 0.2776
Schistosoma mansoni tyrosine kinase 0.0238 0.5461 0.603
Echinococcus multilocularis ephrin type A receptor 4 A 0.0082 0.1104 0.1207
Onchocerca volvulus 0.0142 0.2786 0.2952
Loa Loa (eye worm) hypothetical protein 0.0062 0.0545 0.0545
Schistosoma mansoni tyrosine kinase 0.0211 0.4726 0.5217
Loa Loa (eye worm) sema domain-containing protein 0.0059 0.0472 0.0472
Echinococcus multilocularis insulin receptor 0.0238 0.5461 0.603
Echinococcus granulosus tyrosine protein kinase Fyn 0.0056 0.0367 0.0391
Loa Loa (eye worm) hypothetical protein 0.0078 0.0999 0.0999
Echinococcus granulosus neuroglian 0.0082 0.1108 0.1211
Brugia malayi Sema domain containing protein 0.0059 0.0472 0.0458
Brugia malayi plexin A 0.0168 0.3514 0.3505
Echinococcus multilocularis tyrosine protein kinase HCK 0.0048 0.0164 0.0166
Loa Loa (eye worm) TK protein kinase 0.0052 0.0267 0.0267
Echinococcus multilocularis hypothetical protein 0.0059 0.0472 0.0507
Brugia malayi protein-tyrosine kinase 0.0052 0.0267 0.0253
Echinococcus multilocularis plexin a4 0.0168 0.3514 0.3876
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0251 0.5833 0.6442
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0056 0.0367 0.0391
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0231 0.5285 0.5836
Schistosoma mansoni tyrosine kinase 0.0116 0.2056 0.2261
Brugia malayi Fibronectin type III domain containing protein 0.0078 0.0999 0.0987
Schistosoma mansoni cell adhesion molecule 0.0091 0.1351 0.148
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0056 0.0367 0.0391
Schistosoma mansoni hypothetical protein 0.0083 0.1125 0.123
Schistosoma mansoni hypothetical protein 0.0059 0.0472 0.0507
Loa Loa (eye worm) TK/KIN16 protein kinase 0.04 1 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0627 0.0627
Echinococcus multilocularis Immunoglobulin 0.0065 0.0627 0.0679
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0056 0.0367 0.0391
Loa Loa (eye worm) hypothetical protein 0.0043 0.0014 0.0014
Brugia malayi Protein kinase domain containing protein 0.009 0.1315 0.1303
Onchocerca volvulus Tyrosine kinase homolog 0.034 0.8312 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.0472 0.0472
Schistosoma mansoni plexin 0.0142 0.2786 0.307
Loa Loa (eye worm) hypothetical protein 0.0095 0.1459 0.1459
Onchocerca volvulus 0.0062 0.0545 0.0094
Loa Loa (eye worm) SRC-1 0.0056 0.0367 0.0367
Loa Loa (eye worm) plexin A 0.0168 0.3514 0.3514

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 16 ug ml-1 Antifungal activity against Candida albicans after 24 hrs by twofold broth dilution method ChEMBL. 23743440
MIC (functional) = 16 ug ml-1 Antibacterial activity against Escherichia coli DH52 after 24 hrs by twofold broth dilution method ChEMBL. 23743440

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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