Detailed information for compound 1748213

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 350.492 | Formula: C21H34O4
  • H donors: 2 H acceptors: 3 LogP: 3.81 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1C[C@@]23C[C@@H]1C[C@@H]([C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)OC)C)O
  • InChi: 1S/C21H34O4/c1-19-6-4-7-20(2,18(24)25-3)16(19)5-8-21-10-13(14(11-21)12-22)9-15(23)17(19)21/h13-17,22-23H,4-12H2,1-3H3/t13-,14+,15-,16-,17-,19+,20+,21-/m0/s1
  • InChiKey: AOAFJPDZCFYCLO-VYBRGMNPSA-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 protein kinase 0.1753 0.8782 1
Trichomonas vaginalis dihydrolipoamide dehydrogenase, putative 0.1958 1 1
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.0955 0.4027 0.4027
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.0955 0.4027 0.4027
Trichomonas vaginalis CMGC family protein kinase 0.1753 0.8782 0.8782
Echinococcus multilocularis casein kinase ii subunit alpha 0.1753 0.8782 1
Trypanosoma cruzi casein kinase II, putative 0.1753 0.8782 1
Giardia lamblia Casein kinase II beta chain 0.0955 0.4027 0.4027
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.1753 0.8782 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.0955 0.4027 0.4027
Entamoeba histolytica protein kinase domain containing protein 0.1753 0.8782 0.8782
Mycobacterium tuberculosis Probable thioredoxin reductase TrxB2 (TRXR) (TR) 0.1958 1 0.5
Plasmodium falciparum casein kinase 2, alpha subunit 0.1753 0.8782 1
Toxoplasma gondii CMGC kinase, CK2 family 0.1753 0.8782 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.0955 0.4027 0.4027
Giardia lamblia Thioredoxin reductase 0.1958 1 1
Trichomonas vaginalis CMGC family protein kinase 0.1753 0.8782 0.8782
Entamoeba histolytica thioredoxin reductase, putative 0.1958 1 1
Giardia lamblia Kinase, CMGC CK2 0.1753 0.8782 0.8782
Trichomonas vaginalis casein kinase II beta chain, putative 0.0955 0.4027 0.4027
Trichomonas vaginalis casein kinase II beta chain, putative 0.0955 0.4027 0.4027
Leishmania major casein kinase II, putative 0.1753 0.8782 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.0955 0.4027 0.4027
Trichomonas vaginalis disulfide oxidoreductase, putative 0.1958 1 1
Wolbachia endosymbiont of Brugia malayi thioredoxin reductase 0.1958 1 0.5
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.0955 0.4027 0.4027
Trichomonas vaginalis disulfide oxidoreductase, putative 0.1958 1 1
Brugia malayi Csnk2b protein 0.0955 0.4027 0.4586
Loa Loa (eye worm) Csnk2b protein 0.0955 0.4027 0.4586
Trichomonas vaginalis CMGC family protein kinase 0.1753 0.8782 0.8782
Trichomonas vaginalis casein kinase II beta chain, putative 0.0955 0.4027 0.4027
Onchocerca volvulus Casein kinase II subunit beta homolog 0.0955 0.4027 0.5
Trichomonas vaginalis CMGC family protein kinase 0.1753 0.8782 0.8782
Trichomonas vaginalis CMGC family protein kinase 0.1753 0.8782 0.8782
Trichomonas vaginalis casein kinase II beta chain, putative 0.0955 0.4027 0.4027
Treponema pallidum thioredoxin reductase (trxB) 0.1958 1 0.5
Trichomonas vaginalis casein kinase II beta chain, putative 0.0955 0.4027 0.4027
Mycobacterium leprae THIOREDOXIN TRXC (TRX) (MPT46) 0.1958 1 0.5
Trichomonas vaginalis disulfide oxidoreductase, putative 0.1958 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.0955 0.4027 0.4027
Onchocerca volvulus Casein kinase II subunit beta homolog 0.0955 0.4027 0.5
Trichomonas vaginalis casein kinase II beta chain, putative 0.0955 0.4027 0.4027
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.1753 0.8782 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.0955 0.4027 0.4027
Entamoeba histolytica casein kinase, putative 0.1753 0.8782 0.8782
Mycobacterium ulcerans thioredoxin reductase TrxB2 0.1958 1 0.5
Trypanosoma brucei Casein kinase II 0.1753 0.8782 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.0955 0.4027 0.4027
Trichomonas vaginalis disulfide oxidoreductase, putative 0.1958 1 1
Trichomonas vaginalis CMGC family protein kinase 0.1753 0.8782 0.8782
Trichomonas vaginalis casein kinase II beta chain, putative 0.0955 0.4027 0.4027
Trichomonas vaginalis CMGC family protein kinase 0.1753 0.8782 0.8782
Plasmodium vivax unspecified product 0.1753 0.8782 1
Echinococcus granulosus casein kinase ii subunit alpha 0.1753 0.8782 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.0955 0.4027 0.4027
Brugia malayi Casein kinase II, alpha chain 0.1753 0.8782 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.0955 0.4027 0.4027

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) > 8.56 uM Growth inhibition against human HeLa cells after 72 hrs by inverted microscopy ChEMBL. 23353738
IC50 (functional) > 142.7 uM Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 infected in human erythrocytes assessed as inhibition of parasite growth after 24 hrs by [3H]hypoxanthine incorporation assay ChEMBL. 23353738

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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