Detailed information for compound 918602

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 382.41 | Formula: C21H22N2O5
  • H donors: 2 H acceptors: 2 LogP: 3.71 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(/C=C/c2n[nH]c(c2)c2ccc(c(c2)OC)O)cc(c1OC)OC
  • InChi: 1S/C21H22N2O5/c1-25-18-11-14(6-8-17(18)24)16-12-15(22-23-16)7-5-13-9-19(26-2)21(28-4)20(10-13)27-3/h5-12,24H,1-4H3,(H,22,23)/b7-5+
  • InChiKey: FWHVIFWWQCNTBU-FNORWQNLSA-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
Loa Loa (eye worm) eye-specific diacylglycerol kinase 0.0032 0.0311 0.0272
Trypanosoma cruzi Sphingosine kinase 0.0032 0.0311 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0152 0.0107
Echinococcus granulosus acylglycerol kinase mitochondrial 0.0032 0.0311 0.0295
Mycobacterium tuberculosis Diacylglycerol kinase 0.0032 0.0311 0.0178
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0152 0.0107
Brugia malayi isocitrate dehydrogenase 0.0017 0.0152 0.1711
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0032 0.0311 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0037 0.1201
Onchocerca volvulus 0.0032 0.0312 1
Mycobacterium tuberculosis Conserved protein 0.0811 0.9048 1
Leishmania major hypothetical protein, conserved 0.0032 0.0311 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0037 0.1201
Mycobacterium ulcerans hypothetical protein 0.0811 0.9048 1
Plasmodium falciparum diacylglycerol kinase, putative 0.0032 0.0311 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0037 0.1201
Schistosoma mansoni sphingoid long chain base kinase 0.0811 0.9048 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.006 0.0631 1
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0379 0.616
Echinococcus granulosus ceramide kinase 0.0032 0.0311 0.0295
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0067 0.0024
Schistosoma mansoni hypothetical protein 0.0017 0.0152 0.016
Trypanosoma brucei hypothetical protein, conserved 0.0032 0.0311 1
Leishmania major hypothetical protein, conserved 0.0032 0.0311 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0037 0.1201
Loa Loa (eye worm) hypothetical protein 0.0811 0.9048 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.0152 0.0108
Schistosoma mansoni cpg binding protein 0.0034 0.0333 0.0359
Loa Loa (eye worm) diacylglycerol kinase 2 0.0032 0.0311 0.0272
Toxoplasma gondii diacylglycerol kinase catalytic domain-containing protein 0.0032 0.0311 0.3313
Trypanosoma cruzi diacylglycerol kinase, putative 0.0032 0.0311 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0037 0.1201
Brugia malayi diacylglycerol kinase 0.0032 0.0311 0.4825
Loa Loa (eye worm) hypothetical protein 0.0055 0.0574 0.0565
Trichomonas vaginalis sphingosine kinase, putative 0.0032 0.0311 1
Schistosoma mansoni diacylglycerol kinase zeta iota 0.0032 0.0311 0.0335
Loa Loa (eye worm) hypothetical protein 0.0038 0.0379 0.0347
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0037 0.1201
Schistosoma mansoni diacylglycerol kinase theta 0.0032 0.0311 0.0335
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.0152 0.016
Trichomonas vaginalis conserved hypothetical protein 0.0032 0.0311 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.0152 0.0119
Echinococcus multilocularis Diacylglycerol kinase theta 0.0032 0.0311 0.0267
Echinococcus multilocularis ceramide kinase 0.0032 0.0311 0.0267
Brugia malayi Isocitrate dehydrogenase 0.0017 0.0152 0.1711
Schistosoma mansoni hypothetical protein 0.0187 0.2055 0.2265
Trichomonas vaginalis sphingosine kinase, putative 0.0032 0.0311 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0037 0.1201
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0152 0.1704
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.0152 0.0095
Loa Loa (eye worm) hypothetical protein 0.0032 0.0311 0.0272
Loa Loa (eye worm) hypothetical protein 0.0017 0.0152 0.0095
Loa Loa (eye worm) hypothetical protein 0.0032 0.0311 0.0272
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0152 0.0108
Schistosoma mansoni hypothetical protein 0.0017 0.0152 0.016
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0574 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0037 0.1201
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0067 0.0022
Plasmodium falciparum diacylglycerol kinase, putative 0.0032 0.0311 1
Echinococcus multilocularis sphingosine kinase 1 0.0811 0.9048 0.9044
Trichomonas vaginalis diacylglycerol kinase, putative 0.0032 0.0311 1
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0032 0.0311 1
Loa Loa (eye worm) ceramide kinase 0.0032 0.0311 0.0272
Loa Loa (eye worm) CXXC zinc finger family protein 0.0032 0.0312 0.0274
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0037 0.1201
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0067 0.0711 0.0778
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0037 0.1201
Schistosoma mansoni cpg binding protein 0.0032 0.0312 0.0337
Echinococcus multilocularis cpg binding protein 0.0034 0.0333 0.0289
Brugia malayi Diacylglycerol kinase protein 2 0.0032 0.0311 0.4825
Echinococcus granulosus sphingosine kinase 1 0.0811 0.9048 1
Brugia malayi CXXC zinc finger family protein 0.0032 0.0312 0.4856
Plasmodium vivax diacylglycerol kinase, putative 0.0032 0.0311 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0311 0.0272
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0032 0.0311 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0037 0.1201
Trichomonas vaginalis bmru protein, putative 0.0032 0.0311 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0152 0.0108
Echinococcus granulosus Diacylglycerol kinase zeta 0.0032 0.0311 0.0295
Leishmania major diacylglycerol kinase, putative 0.0032 0.0311 1
Schistosoma mansoni hypothetical protein 0.0032 0.0311 0.0335
Echinococcus multilocularis Diacylglycerol kinase zeta 0.0032 0.0311 0.0267
Echinococcus granulosus cpg binding protein 0.0034 0.0333 0.0319
Brugia malayi Eye-specific diacylglycerol kinase 0.0032 0.0311 0.4825
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0037 0.1201
Trichomonas vaginalis bmru protein, putative 0.0032 0.0311 1
Echinococcus multilocularis geminin 0.0187 0.2055 0.2019
Trichomonas vaginalis helicase, putative 0.0007 0.0037 0.1201
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0152 0.0095
Leishmania major diacylglycerol kinase-like protein 0.0032 0.0311 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0152 0.0119
Schistosoma mansoni hypothetical protein 0.0017 0.0152 0.016
Trypanosoma cruzi hypothetical protein, conserved 0.0032 0.0311 1
Echinococcus multilocularis dnaJ subfamily B 0.0452 0.5023 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.0574 1
Brugia malayi hypothetical protein 0.0032 0.0311 0.4825
Leishmania major sphingosine kinase A, B, putative 0.0032 0.0311 1
Echinococcus granulosus dnaJ subfamily B 0.0452 0.5023 0.5529
Trypanosoma brucei Sphingosine kinase 0.0032 0.0311 1
Schistosoma mansoni hypothetical protein 0.0017 0.0152 0.016
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0037 0.1201
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0045 0.0041
Echinococcus granulosus geminin 0.0187 0.2055 0.2233
Schistosoma mansoni hypothetical protein 0.0452 0.5023 0.5547
Schistosoma mansoni cpg binding protein 0.0034 0.0333 0.0359
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0574 0.0565
Trypanosoma cruzi Diacylglycerol kinase catalytic domain containing protein, putative 0.0032 0.0311 1
Schistosoma mansoni diacylglycerol kinase theta 0.0032 0.0311 0.0335
Plasmodium vivax diacylglycerol kinase, putative 0.0032 0.0311 1
Echinococcus granulosus Diacylglycerol kinase theta 0.0032 0.0311 0.0295
Brugia malayi Ceramide kinase 0.0032 0.0311 0.4825
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0037 0.1201
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0152 0.0119
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0037 0.1201
Echinococcus multilocularis acylglycerol kinase, mitochondrial 0.0032 0.0311 0.0267
Toxoplasma gondii diacylglycerol kinase, putative 0.0032 0.0311 0.3313
Echinococcus granulosus GPCR family 2 0.0017 0.0152 0.0119
Trypanosoma brucei diacylglycerol kinase, putative 0.0032 0.0311 1
Schistosoma mansoni proteasome subunit alpha 6 (T01 family) 0.0032 0.0311 0.0335
Trypanosoma cruzi diacylglycerol kinase, putative 0.0032 0.0311 1
Toxoplasma gondii diacylglycerol kinase accessory domain (presumed) domain-containing protein 0.0032 0.0311 0.3313
Schistosoma mansoni sphingosine kinase A B 0.0811 0.9048 1
Trichomonas vaginalis diacylglycerol kinase, epsilon, putative 0.0032 0.0311 1
Trichomonas vaginalis diacylglycerol kinase, putative 0.0032 0.0311 1
Schistosoma mansoni hypothetical protein 0.0038 0.0379 0.041
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.0152 0.0108
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0152 0.1704
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0032 0.0311 1
Trypanosoma brucei Diacylglycerol kinase catalytic domain containing protein, putative 0.0032 0.0311 1
Trypanosoma cruzi Sphingosine kinase 0.0032 0.0311 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0152 0.0108
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0037 0.1201
Entamoeba histolytica hypothetical protein, conserved 0.0811 0.9048 1
Echinococcus multilocularis GPCR, family 2 0.0017 0.0152 0.0107
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0037 0.1201
Brugia malayi diacylglycerol kinase 0.0032 0.0311 0.4825
Schistosoma mansoni hypothetical protein 0.0187 0.2055 0.2265

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 75 % Cytotoxicity against human MeWo cells assessed as cell viability at 10 uM after 48 hrs by MTT assay relative to vehicle-treated control ChEMBL. 23830698

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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