Detailed information for compound 1741089

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 342.429 | Formula: C21H26O4
  • H donors: 0 H acceptors: 0 LogP: 4.64 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCO[C@@H](c1ccccc1)[C@H](Oc1ccc(cc1OC)/C=C/C)C
  • InChi: 1S/C21H26O4/c1-5-9-17-12-13-19(20(14-17)23-4)25-16(2)21(24-15-22-3)18-10-7-6-8-11-18/h5-14,16,21H,15H2,1-4H3/b9-5+/t16-,21-/m1/s1
  • InChiKey: HNQMRVNRVQGXOE-ZKWBQFFNSA-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
Echinococcus multilocularis guanylate kinase 0.0052 0.0181 0.0385
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0083 0.0444 0.0444
Schistosoma mansoni inhibitor of apoptosis protein 0.0106 0.0647 0.1372
Schistosoma mansoni maguk P55 subfamily member 35 0.0052 0.0181 0.0385
Echinococcus granulosus disks large 1 0.0052 0.0181 0.0385
Loa Loa (eye worm) hypothetical protein 0.0106 0.0647 0.0647
Echinococcus multilocularis MAGUK p55 subfamily 0.0052 0.0181 0.0385
Echinococcus multilocularis peripheral plasma membrane protein CASK 0.0052 0.0181 0.0385
Schistosoma mansoni sodium/chloride dependent transporter 0.0083 0.0444 0.0943
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0163 0.1132 0.2401
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.038 0.3002 0.6369
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.038 0.3002 0.3002
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.038 0.3002 0.6369
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0125 0.0265
Schistosoma mansoni high voltage-activated calcium channel beta subunit 2 0.0579 0.4713 1
Echinococcus granulosus voltage dependent calcium channel 0.038 0.3002 0.6369
Echinococcus multilocularis MAGUK p55 subfamily 0.0052 0.0181 0.0385
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0358 0.2812 0.5967
Echinococcus granulosus sodium and chloride dependent glycine 0.0083 0.0444 0.0943
Mycobacterium tuberculosis Probable guanylate kinase Gmk 0.0052 0.0181 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0125 0.0265
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0083 0.0444 0.0444
Brugia malayi ZU5 domain containing protein 0.0052 0.0181 0.0181
Toxoplasma gondii transporter, cation channel family protein 0.0132 0.0869 1
Trichomonas vaginalis discs large, putative 0.0052 0.0181 0.5
Echinococcus granulosus disks large 3 0.0052 0.0181 0.0385
Leishmania major guanylate kinase, putative 0.0052 0.0181 0.5
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0106 0.0647 0.0647
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.038 0.3002 0.6369
Schistosoma mansoni voltage-gated cation channel 0.038 0.3002 0.6369
Brugia malayi guanylate kinase 0.0052 0.0181 0.0181
Loa Loa (eye worm) hypothetical protein 0.0099 0.0585 0.0585
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.038 0.3002 0.6369
Loa Loa (eye worm) hypothetical protein 0.0068 0.0314 0.0314
Echinococcus granulosus sodium and chloride dependent glycine 0.0083 0.0444 0.0943
Echinococcus granulosus MAGUK p55 subfamily 0.0052 0.0181 0.0385
Trichomonas vaginalis guanylate kinase, putative 0.0052 0.0181 0.5
Plasmodium vivax guanylate kinase, putative 0.0052 0.0181 0.5
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.038 0.3002 0.6369
Schistosoma mansoni MAGUK homolog 0.0052 0.0181 0.0385
Schistosoma mansoni serine-rich repeat protein 0.0084 0.0454 0.0962
Schistosoma mansoni cell polarity protein 0.0052 0.0181 0.0385
Echinococcus granulosus high voltage activated calcium channel beta 0.0052 0.0181 0.0385
Onchocerca volvulus Deterin homolog 0.0106 0.0647 1
Schistosoma mansoni high voltage-activated calcium channel beta subunit 1 0.0052 0.0181 0.0385
Loa Loa (eye worm) calcium channel 0.038 0.3002 0.3002
Schistosoma mansoni guanylate kinase 0.0052 0.0181 0.0385
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.038 0.3002 0.6369
Loa Loa (eye worm) voltage-dependent calcium channel beta 2a subunit 0.1193 1 1
Giardia lamblia Guanylate kinase 0.0052 0.0181 0.5
Brugia malayi Guanylate kinase family protein 0.0052 0.0181 0.0181
Plasmodium falciparum guanylate kinase 0.0052 0.0181 0.5
Echinococcus multilocularis voltage dependent calcium channel 0.038 0.3002 0.6369
Loa Loa (eye worm) hypothetical protein 0.0083 0.0444 0.0444
Loa Loa (eye worm) voltage-dependent calcium channel 0.0132 0.0869 0.0869
Loa Loa (eye worm) hypothetical protein 0.0106 0.0647 0.0647
Schistosoma mansoni hypothetical protein 0.0068 0.0314 0.0666
Mycobacterium ulcerans guanylate kinase 0.0052 0.0181 0.5
Brugia malayi Cache domain containing protein 0.0072 0.035 0.035
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0125 0.0125
Schistosoma mansoni MAGUK homolog 0.0052 0.0181 0.0385
Toxoplasma gondii hypothetical protein 0.0116 0.0732 0.8002
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0125 0.0265
Echinococcus multilocularis MAGUK p55 subfamily 0.0052 0.0181 0.0385
Echinococcus multilocularis disks large 1 0.0052 0.0181 0.0385
Loa Loa (eye worm) peripheral plasma membrane protein CASK 0.0052 0.0181 0.0181
Brugia malayi hypothetical protein 0.0052 0.0181 0.0181
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0125 0.0265
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0125 0.0125
Echinococcus multilocularis high voltage activated calcium channel beta 0.0052 0.0181 0.0385
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.038 0.3002 0.6369
Schistosoma mansoni ATP-dependent RNA Helicase 0.0052 0.0181 0.0385
Echinococcus multilocularis 55 kDa erythrocyte membrane protein 0.0052 0.0181 0.0385
Loa Loa (eye worm) guanylate kinase 0.0052 0.0181 0.0181
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0099 0.0585 0.0585
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0132 0.0869 1
Onchocerca volvulus 0.0106 0.0647 1
Leishmania major guanylate kinase-like protein 0.0052 0.0181 0.5
Echinococcus granulosus high voltage activated calcium channel beta 0.0579 0.4713 1
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0106 0.0647 0.0647
Brugia malayi Guanylate kinase family protein 0.0052 0.0181 0.0181
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0106 0.0647 0.1372
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0156 0.1074 0.2279
Loa Loa (eye worm) hypothetical protein 0.0052 0.0181 0.0181
Brugia malayi abnormal cell lineage protein 2 0.0052 0.0181 0.0181
Brugia malayi Peripheral plasma membrane protein CASK 0.0052 0.0181 0.0181
Echinococcus granulosus guanylate kinase 0.0052 0.0181 0.0385
Schistosoma mansoni maguk P55 subfamily member 26 0.0052 0.0181 0.0385
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0106 0.0647 0.1372
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.038 0.3002 0.6369
Wolbachia endosymbiont of Brugia malayi guanylate kinase 0.0052 0.0181 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0125 0.0265
Echinococcus granulosus inhibitor of apoptosis protein 0.0106 0.0647 0.1372
Echinococcus granulosus voltage dependent calcium channel subunit 0.0358 0.2812 0.5967
Echinococcus multilocularis disks large 3 0.0052 0.0181 0.0385
Loa Loa (eye worm) guanylate kinase 0.0052 0.0181 0.0181
Loa Loa (eye worm) hypothetical protein 0.0116 0.0732 0.0732
Loa Loa (eye worm) hypothetical protein 0.0083 0.0444 0.0444
Schistosoma mansoni mannosidase endo-alpha 0.0052 0.0181 0.0385
Schistosoma mansoni membrane associated guanylate kinase inverted related 0.0052 0.0181 0.0385
Echinococcus granulosus voltage dependent calcium channel subunit 0.0163 0.1132 0.2401
Loa Loa (eye worm) hypothetical protein 0.0052 0.0181 0.0181
Schistosoma mansoni hypothetical protein 0.0106 0.0647 0.1372
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0125 0.0265
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0079 0.0407 0.0864
Trichomonas vaginalis sap-102, putative 0.0052 0.0181 0.5
Schistosoma mansoni hypothetical protein 0.0084 0.0454 0.0962
Brugia malayi Calcitonin receptor-like protein seb-1 0.0099 0.0585 0.0585
Echinococcus granulosus MAGUK p55 subfamily 0.0052 0.0181 0.0385
Echinococcus granulosus membrane associated guanylate kinase ww and pdz 0.0052 0.0181 0.0385
Echinococcus multilocularis sodium and chloride dependent glycine 0.0083 0.0444 0.0943
Entamoeba histolytica guanylate kinase, putative 0.0052 0.0181 0.5
Echinococcus multilocularis guanylate kinase 0.0052 0.0181 0.0385
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0132 0.0869 1
Echinococcus multilocularis inhibitor of apoptosis protein 0.0106 0.0647 0.1372
Schistosoma mansoni maguk P55 subfamily member 26 0.0052 0.0181 0.0385
Loa Loa (eye worm) hypothetical protein 0.038 0.3002 0.3002
Echinococcus multilocularis high voltage activated calcium channel beta 0.0579 0.4713 1
Schistosoma mansoni cell polarity protein 0.0052 0.0181 0.0385
Trichomonas vaginalis calcium/calmodulin-dependent serine protein kinase membrane-associated guanylate kinase, putative 0.0052 0.0181 0.5
Echinococcus granulosus voltage dependent calcium channel 0.0132 0.0869 0.1844
Loa Loa (eye worm) hypothetical protein 0.0072 0.035 0.035
Echinococcus granulosus MAGUK p55 subfamily 0.0052 0.0181 0.0385
Echinococcus granulosus peripheral plasma membrane protein CASK 0.0052 0.0181 0.0385
Loa Loa (eye worm) hypothetical protein 0.0132 0.0869 0.0869
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0106 0.0647 0.1372
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0125 0.0265
Echinococcus granulosus guanylate kinase 0.0052 0.0181 0.0385
Echinococcus multilocularis voltage dependent calcium channel 0.038 0.3002 0.6369
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.038 0.3002 0.6369
Schistosoma mansoni sodium/chloride dependent transporter 0.0083 0.0444 0.0943
Echinococcus multilocularis 0.0052 0.0181 0.0385
Loa Loa (eye worm) hypothetical protein 0.0116 0.0732 0.0732
Echinococcus multilocularis sodium and chloride dependent glycine 0.0083 0.0444 0.0943
Loa Loa (eye worm) lethal(1)discs large-1 tumor suppressor 0.0052 0.0181 0.0181
Chlamydia trachomatis guanylate kinase 0.0052 0.0181 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0099 0.0585 0.0585
Brugia malayi Guanylate kinase family protein 0.0052 0.0181 0.0181
Loa Loa (eye worm) hypothetical protein 0.0052 0.0181 0.0181
Echinococcus granulosus 55 kDa erythrocyte membrane protein 0.0052 0.0181 0.0385
Mycobacterium leprae Probable guanylate kinase Gmk (GMP kinase). 0.0052 0.0181 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.0314 0.0314
Loa Loa (eye worm) hypothetical protein 0.0052 0.0181 0.0181

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 47.3 ug ml-1 Anti-protozoal activity against Plasmodium falciparum K1 IEF stage after 72 hrs by [3H]hypoxanthine incorporation assay ChEMBL. 23313632
IC50 (functional) = 52.5 ug ml-1 Anti-protozoal activity against Leishmania donovani MHOM-ET-67/L82 amastigotes after 72 hrs by Alamar blue assay ChEMBL. 23313632

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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