Detailed information for compound 1781500

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 550.987 | Formula: C29H27ClN2O7
  • H donors: 0 H acceptors: 4 LogP: 6.42 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)c1c(C(=O)OCC)n(nc1c1cc2ccc(cc2oc1=O)OCC=C(C)C)c1cccc(c1)Cl
  • InChi: 1S/C29H27ClN2O7/c1-5-36-28(34)24-25(31-32(26(24)29(35)37-6-2)20-9-7-8-19(30)15-20)22-14-18-10-11-21(38-13-12-17(3)4)16-23(18)39-27(22)33/h7-12,14-16H,5-6,13H2,1-4H3
  • InChiKey: YUPWUBMXSNPBAZ-UHFFFAOYSA-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 granulosus cyclin B3 1 0.006 0.0405 0.1075
Giardia lamblia G2/mitotic-specific cyclin B 0.006 0.0405 0.1075
Trypanosoma cruzi CYC2-like cyclin, putative 0.006 0.0405 0.1075
Loa Loa (eye worm) hypothetical protein 0.006 0.0405 0.0405
Entamoeba histolytica PH domain containing protein kinase, putative 0.0136 0.3764 1
Echinococcus multilocularis cyclins 0.006 0.0405 0.1075
Brugia malayi Cyclin, N-terminal domain containing protein 0.006 0.0405 0.0405
Echinococcus granulosus cyclins 0.006 0.0405 0.1075
Echinococcus multilocularis cyclins 0.006 0.0405 0.1075
Schistosoma mansoni cyclin B3 0.006 0.0405 0.1075
Trichomonas vaginalis cyclin D, putative 0.006 0.0405 0.1075
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0136 0.3764 1
Trichomonas vaginalis cyclin B, putative 0.006 0.0405 0.1075
Echinococcus multilocularis cyclin b3 0.006 0.0405 0.1075
Leishmania major protein kinase A catalytic subunit isoform 2 0.0136 0.3764 1
Trichomonas vaginalis cyclins, putative 0.006 0.0405 0.1075
Plasmodium vivax cAMP-dependent protein kinase catalytic subunit, putative 0.0136 0.3764 1
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.006 0.0405 0.1075
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 2 0.0136 0.3764 1
Trichomonas vaginalis cyclin B, putative 0.006 0.0405 0.1075
Echinococcus multilocularis cyclins 0.006 0.0405 0.1075
Giardia lamblia Cyclin A 0.006 0.0405 0.1075
Trypanosoma brucei mitotic cyclin 6 0.006 0.0405 0.1075
Loa Loa (eye worm) cyclin domain-containing protein 0.006 0.0405 0.0405
Leishmania major cyclin 0.006 0.0405 0.1075
Loa Loa (eye worm) cyclin domain-containing protein 0.0279 1 1
Trichomonas vaginalis cyclin B3, putative 0.006 0.0405 0.1075
Toxoplasma gondii AGC kinase 0.0136 0.3764 1
Toxoplasma gondii AGC kinase 0.0136 0.3764 1
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0136 0.3764 1
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0136 0.3764 1
Echinococcus granulosus cyclins 0.006 0.0405 0.1075
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 3 0.0136 0.3764 1
Plasmodium falciparum cAMP-dependent protein kinase catalytic subunit 0.0136 0.3764 1
Echinococcus granulosus cyclins 0.006 0.0405 0.1075
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 1 0.0136 0.3764 1
Trichomonas vaginalis cyclins, putative 0.006 0.0405 0.1075
Trichomonas vaginalis cyclins, putative 0.006 0.0405 0.1075
Echinococcus multilocularis cyclins 0.006 0.0405 0.1075
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0136 0.3764 1
Giardia lamblia Kinase, AGC PKA 0.0136 0.3764 1
Schistosoma mansoni serine/threonine protein kinase 0.0136 0.3764 1
Schistosoma mansoni serine/threonine protein kinase 0.0136 0.3764 1
Toxoplasma gondii protein kinase, cAMP-dependent, catalytic chain 0.0136 0.3764 1
Schistosoma mansoni serine/threonine protein kinase 0.0136 0.3764 1
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0136 0.3764 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0136 0.3764 1
Trichomonas vaginalis conserved hypothetical protein 0.006 0.0405 0.1075
Echinococcus granulosus cyclin B 0.006 0.0405 0.1075
Loa Loa (eye worm) AGC/PKA protein kinase 0.0136 0.3764 0.3764
Entamoeba histolytica cyclin family protein 0.006 0.0405 0.1075
Leishmania major protein kinase A catalytic subunit 0.0136 0.3764 1
Onchocerca volvulus 0.006 0.0405 0.5
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.006 0.0405 0.1075
Trichomonas vaginalis AGC family protein kinase 0.0136 0.3764 1
Echinococcus multilocularis cyclin B3 1 0.006 0.0405 0.1075
Trichomonas vaginalis cyclin B, putative 0.006 0.0405 0.1075
Giardia lamblia Hypothetical protein 0.006 0.0405 0.1075
Echinococcus multilocularis cyclin B 0.006 0.0405 0.1075
Echinococcus multilocularis cyclins 0.006 0.0405 0.1075
Trichomonas vaginalis cyclin D, putative 0.006 0.0405 0.1075
Echinococcus granulosus G2:mitotic specific cyclin B3 0.006 0.0405 0.1075
Loa Loa (eye worm) hypothetical protein 0.006 0.0405 0.0405
Schistosoma mansoni cyclins 0.006 0.0405 0.1075
Trichomonas vaginalis cyclin B, putative 0.006 0.0405 0.1075
Echinococcus granulosus enhancer of mRNA decapping protein 4 0.0134 0.3651 0.97
Trypanosoma brucei protein kinase A catalytic subunit, putative 0.0136 0.3764 1
Echinococcus multilocularis enhancer of mRNA decapping protein 4 0.0134 0.3651 0.97
Loa Loa (eye worm) AGC/PKA protein kinase 0.0136 0.3764 0.3764
Entamoeba histolytica cyclin, putative 0.006 0.0405 0.1075
Schistosoma mansoni cyclin B 0.006 0.0405 0.1075
Leishmania major protein kinase A catalytic subunit isoform 1 0.0136 0.3764 1
Brugia malayi cAMP-dependent protein kinase catalytic subunit, putative 0.0136 0.3764 0.3764
Brugia malayi Cyclin, N-terminal domain containing protein 0.006 0.0405 0.0405
Trypanosoma brucei cAMP-dependent protein kinase catalytic subunit 1 0.0136 0.3764 1
Echinococcus granulosus cyclins 0.006 0.0405 0.1075
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0136 0.3764 1
Entamoeba histolytica cyclin family protein 0.006 0.0405 0.1075
Trichomonas vaginalis cyclins, putative 0.006 0.0405 0.1075
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0136 0.3764 1
Echinococcus multilocularis cyclins 0.006 0.0405 0.1075
Trypanosoma brucei cAMP-dependent protein kinase catalytic subunit 2 0.0136 0.3764 1
Plasmodium falciparum cyclin 0.006 0.0405 0.1075
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 3 0.0136 0.3764 1
Trichomonas vaginalis cyclins, putative 0.006 0.0405 0.1075
Echinococcus multilocularis cyclins 0.006 0.0405 0.1075
Trichomonas vaginalis cyclin A, putative 0.006 0.0405 0.1075
Loa Loa (eye worm) hypothetical protein 0.0136 0.3764 0.3764
Entamoeba histolytica cyclin, putative 0.006 0.0405 0.1075
Echinococcus granulosus cyclins 0.006 0.0405 0.1075
Trypanosoma cruzi cyclin, putative 0.006 0.0405 0.1075
Echinococcus granulosus cyclin b3 0.006 0.0405 0.1075
Brugia malayi Cyclin, N-terminal domain containing protein 0.006 0.0405 0.0405
Trypanosoma cruzi cyclin, putative 0.006 0.0405 0.1075
Trichomonas vaginalis cyclin B, putative 0.006 0.0405 0.1075
Trypanosoma cruzi cyclin 6, putative 0.006 0.0405 0.1075

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 110 uM Cytotoxicity against human HeLa cells after 48 hrs by MTT assay ChEMBL. 23748152

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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