Detailed information for compound 933404

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 461.528 | Formula: C23H27NO7S
  • H donors: 2 H acceptors: 4 LogP: 2.99 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CS(=O)(=O)O.COc1ccc(cc1N)/C=C/C(=O)c1ccc(c2c1OC(C)(C)C=C2)OC
  • InChi: 1S/C22H23NO4.CH4O3S/c1-22(2)12-11-16-19(25-3)10-7-15(21(16)27-22)18(24)8-5-14-6-9-20(26-4)17(23)13-14;1-5(2,3)4/h5-13H,23H2,1-4H3;1H3,(H,2,3,4)/b8-5+;
  • InChiKey: OOMHBZZDIFIWKG-HAAWTFQLSA-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
Giardia lamblia Kinase, CMGC CDK 0.0055 0 0.5
Entamoeba histolytica cell division protein kinase 2, putative 0.0055 0 0.5
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.1346 1 1
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0276 0.1708 0.1708
Schistosoma mansoni serine/threonine protein kinase 0.0276 0.1708 0.1708
Entamoeba histolytica cell division protein kinase 2, putative 0.0055 0 0.5
Echinococcus granulosus mitogen activated protein kinase 11 0.0153 0.0755 0.0755
Echinococcus granulosus c-Jun N-terminal kinases 0.0276 0.1708 0.1708
Echinococcus granulosus MAP kinase activated protein kinase 2 0.1346 1 1
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0153 0.0755 1
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0153 0.0755 0.0755
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0153 0.0755 1
Trichomonas vaginalis CMGC family protein kinase 0.0055 0 0.5
Echinococcus multilocularis mitogen activated protein kinase 14 0.0153 0.0755 0.0755
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0153 0.0755 1
Brugia malayi Stress-activated protein kinase jnk-1 0.0276 0.1708 0.1708
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0276 0.1708 0.1708
Trichomonas vaginalis CMGC family protein kinase 0.0055 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.1346 1 1
Plasmodium falciparum protein kinase 5 0.0055 0 0.5
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0153 0.0755 1
Trichomonas vaginalis CMGC family protein kinase 0.0055 0 0.5
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0055 0 0.5
Plasmodium vivax protein kinase Crk2 0.0055 0 0.5
Giardia lamblia Kinase, CMGC CDK 0.0055 0 0.5
Echinococcus granulosus mitogen activated protein kinase 14 0.0153 0.0755 0.0755
Echinococcus multilocularis mitogen activated protein kinase 11 0.0153 0.0755 0.0755
Brugia malayi P38 map kinase family protein 2 0.0153 0.0755 0.0755
Echinococcus multilocularis mitogen activated protein kinase 11 0.0153 0.0755 0.0755
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.1346 1 1
Echinococcus multilocularis mitogen activated protein kinase 14 0.0153 0.0755 0.0755

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 10 nM Antiproliferative activity against human HepG2 cells assessed as inhibition of cell proliferation after 48 hrs by MTT assay ChEMBL. 25208345

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25208345

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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