Detailed information for compound 1620266

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 522.591 | Formula: C32H30N2O5
  • H donors: 3 H acceptors: 4 LogP: 5.75 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: Oc1cccc(c1)C(=O)N[C@@H](C(=O)OC[C@H](NC(=O)c1ccccc1)Cc1ccccc1)Cc1ccccc1
  • InChi: 1S/C32H30N2O5/c35-28-18-10-17-26(21-28)31(37)34-29(20-24-13-6-2-7-14-24)32(38)39-22-27(19-23-11-4-1-5-12-23)33-30(36)25-15-8-3-9-16-25/h1-18,21,27,29,35H,19-20,22H2,(H,33,36)(H,34,37)/t27-,29-/m1/s1
  • InChiKey: JWWGQXCUTOROSQ-XRKRLSELSA-N  

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 multilocularis aurora kinase A 0.0193 0.0808 0.0698
Loa Loa (eye worm) AUR protein kinase 0.0193 0.0808 0.1748
Trichomonas vaginalis AGC family protein kinase 0.0143 0.0118 0.0291
Echinococcus granulosus serine/threonine protein kinase 0.0273 0.1922 0.4572
Echinococcus granulosus nervana 2 0.0264 0.1804 0.4273
Entamoeba histolytica protein kinase, putative 0.0408 0.38 0.9333
Brugia malayi serine/threonine-protein kinase 6 0.0193 0.0808 0.1748
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.0427 0.4063 1
Trichomonas vaginalis AGC family protein kinase 0.0143 0.0118 0.0291
Trypanosoma cruzi Protein kinase B 0.0273 0.1922 1
Loa Loa (eye worm) hypothetical protein 0.0213 0.1087 0.2457
Brugia malayi Protein kinase domain containing protein 0.0408 0.38 0.9333
Brugia malayi Protein kinase domain containing protein 0.0427 0.4063 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0213 0.1087 0.2457
Entamoeba histolytica protein kinase, putative 0.0193 0.0808 0.1748
Entamoeba histolytica protein kinase 2, putative 0.0273 0.1922 0.4572
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 0.0427 0.4063 0.3992
Entamoeba histolytica PH domain containing protein kinase, putative 0.0273 0.1922 0.4572
Trichomonas vaginalis AGC family protein kinase 0.0427 0.4063 1
Trichomonas vaginalis AGC family protein kinase 0.0193 0.0808 0.1988
Echinococcus granulosus nervana 2 0.0264 0.1804 0.4273
Loa Loa (eye worm) hypothetical protein 0.0157 0.031 0.0487
Trichomonas vaginalis AGC family protein kinase 0.0408 0.38 0.9353
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0193 0.0808 0.1748
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0264 0.1804 0.1706
Echinococcus granulosus hormone sensitive lipase 0.0213 0.1087 0.2457
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0273 0.1922 0.4572
Entamoeba histolytica protein kinase, putative 0.0408 0.38 0.9333
Echinococcus multilocularis muscleblind protein 1 0.0157 0.031 0.0194
Trichomonas vaginalis AGC family protein kinase 0.0408 0.38 0.9353
Trichomonas vaginalis AGC family protein kinase 0.0427 0.4063 1
Trichomonas vaginalis AGC family protein kinase 0.0408 0.38 0.9353
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0193 0.0808 0.0698
Trichomonas vaginalis AGC family protein kinase 0.0193 0.0808 0.1988
Echinococcus multilocularis nervana 2 0.0264 0.1804 0.1706
Entamoeba histolytica protein kinase , putative 0.0193 0.0808 0.1748
Trypanosoma brucei rac serine-threonine kinase, putative 0.0408 0.38 1
Brugia malayi p70 ribosomal S6 kinase beta 0.0408 0.38 0.9333
Echinococcus granulosus aurora kinase A 0.0193 0.0808 0.1748
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0273 0.1922 1
Brugia malayi serine/threonine kinase 12 0.0193 0.0808 0.1748
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0193 0.0808 0.1748
Loa Loa (eye worm) AUR protein kinase 0.0193 0.0808 0.1748
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0213 0.1087 0.2457
Echinococcus multilocularis hormone sensitive lipase 0.0213 0.1087 0.0981
Trichomonas vaginalis AGC family protein kinase 0.0193 0.0808 0.1988
Trichomonas vaginalis AGC family protein kinase 0.0408 0.38 0.9353
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0193 0.0808 0.1748
Trichomonas vaginalis AGC family protein kinase 0.0143 0.0118 0.0291
Entamoeba histolytica PH domain containing protein kinase, putative 0.0273 0.1922 0.4572
Echinococcus granulosus Glutaredoxin protein 5 0.0264 0.1804 0.4273
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0273 0.1922 0.1825
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0193 0.0808 0.1748
Schistosoma mansoni serine/threonine-protein kinase 0.0273 0.1922 0.4572
Loa Loa (eye worm) AGC/AKT protein kinase 0.0408 0.38 0.9333
Brugia malayi phosphoinositide-dependent protein kinase I 0.0427 0.4063 1
Loa Loa (eye worm) AUR protein kinase 0.0193 0.0808 0.1748
Giardia lamblia Kinase, AGC PKA 0.0273 0.1922 1
Echinococcus multilocularis rac serine:threonine kinase 0.0273 0.1922 0.1825
Entamoeba histolytica protein kinase, putative 0.0408 0.38 0.9333
Schistosoma mansoni serine/threonine protein kinase 0.0193 0.0808 0.1748
Leishmania major protein kinase, putative 0.0193 0.0808 0.5
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0273 0.1922 1
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0427 0.4063 1
Echinococcus multilocularis Glutaredoxin protein 5 0.0264 0.1804 0.1706
Echinococcus granulosus serine threonine protein kinase nrc 0.0273 0.1922 0.4572
Schistosoma mansoni serine/threonine-protein kinase 0.0273 0.1922 0.4572
Brugia malayi Muscleblind-like protein 0.0157 0.031 0.0487
Entamoeba histolytica protein kinase, putative 0.0427 0.4063 1
Schistosoma mansoni serine/threonine protein kinase 0.0427 0.4063 1
Trichomonas vaginalis AGC family protein kinase 0.0408 0.38 0.9353
Trichomonas vaginalis AGC family protein kinase 0.0427 0.4063 1
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0427 0.4063 1
Echinococcus granulosus muscleblind protein 0.0157 0.031 0.0487
Trichomonas vaginalis AGC family protein kinase 0.0143 0.0118 0.0291
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0213 0.1087 0.2457
Trichomonas vaginalis AGC family protein kinase 0.0193 0.0808 0.1988
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0273 0.1922 1
Echinococcus multilocularis nervana 2 0.0264 0.1804 0.1706
Trichomonas vaginalis AGC family protein kinase 0.0408 0.38 0.9353
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0408 0.38 0.9333
Schistosoma mansoni protein kinase 0.0193 0.0808 0.1748
Brugia malayi serine/threonine protein kinase 6 0.0193 0.0808 0.1748
Entamoeba histolytica protein kinase, putative 0.0193 0.0808 0.1748
Loa Loa (eye worm) hypothetical protein 0.0157 0.031 0.0487
Entamoeba histolytica protein kinase domain containing protein 0.0193 0.0808 0.1748
Trichomonas vaginalis AGC family protein kinase 0.0408 0.38 0.9353
Echinococcus multilocularis muscleblind protein 0.0157 0.031 0.0194
Toxoplasma gondii AGC kinase 0.0408 0.38 1
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0273 0.1922 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0264 0.1804 0.4273

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 49.93 uM Antiproliferative activity against human Bel7402 cells after 3 days by MTT assay ChEMBL. 22361137
IC50 (functional) = 55.3 uM Antiproliferative activity against human MCF7 cells after 3 days by MTT assay ChEMBL. 22361137
IC50 (functional) = 63.4 uM Antiproliferative activity against human HeLa cells after 3 days by MTT assay ChEMBL. 22361137

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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