Detailed information for compound 1605300

Basic information

Technical information
  • TDR Targets ID: 1605300
  • Name: 4-[6-(2-hydroxyethylamino)-7-methyl-7,8-dihyd ro-6H-pyrano[6,5-f][1,3]benzodioxol-8-yl]-2,6 -dimethoxyphenol
  • MW: 403.426 | Formula: C21H25NO7
  • H donors: 3 H acceptors: 2 LogP: 2.62 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCNC1Oc2cc3OCOc3cc2C(C1C)c1cc(OC)c(c(c1)OC)O
  • InChi: 1S/C21H25NO7/c1-11-19(12-6-17(25-2)20(24)18(7-12)26-3)13-8-15-16(28-10-27-15)9-14(13)29-21(11)22-4-5-23/h6-9,11,19,21-24H,4-5,10H2,1-3H3
  • InChiKey: PLYMCEKNTUNNOM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[6-(2-hydroxyethylamino)-7-methyl-7,8-dihydro-6H-pyrano[6,5-f][1,3]benzodioxol-8-yl]-2,6-dimethoxy-phenol
  • AIDS-145771
  • AIDS145771
  • NSC671177
  • NCI60_025128
  • 4-(6-((2-Hydroxyethyl)amino)-7-methyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-8-yl)-2,6-dimethoxyphenol

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) AGC/RSK/P70 protein kinase 0.033 0.0328 0.0328
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0263 0.0227 0.6288
Schistosoma mansoni serine/threonine-protein kinase 0.0241 0.0193 0.0623
Entamoeba histolytica PH domain containing protein kinase, putative 0.0241 0.0193 0.5363
Schistosoma mansoni serine/threonine-protein kinase 0.0241 0.0193 0.0623
Giardia lamblia Ribokinase 0.0258 0.0219 1
Trichomonas vaginalis AGC family protein kinase 0.0351 0.036 1
Brugia malayi Probable isocitrate dehydrogenase 0.0263 0.0227 0.0227
Trichomonas vaginalis ribokinase, putative 0.0258 0.0219 0.6081
Toxoplasma gondii isocitrate dehydrogenase 0.2165 0.3101 1
Onchocerca volvulus 0.6729 1 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.2165 0.3101 1
Trichomonas vaginalis AGC family protein kinase 0.0351 0.036 1
Echinococcus granulosus ribokinase 0.0258 0.0219 0.0707
Toxoplasma gondii AGC kinase 0.033 0.0328 0.0376
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2165 0.3101 1
Echinococcus multilocularis Glutaredoxin protein 5 0.0217 0.0157 0.0506
Entamoeba histolytica protein kinase, putative 0.0351 0.036 1
Echinococcus multilocularis pseudouridine metabolizing bifunctional protein 0.0258 0.0219 0.0707
Echinococcus multilocularis nervana 2 0.0217 0.0157 0.0506
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0263 0.0227 0.0731
Leishmania major isocitrate dehydrogenase, putative 0.0263 0.0227 0.0026
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.2165 0.3101 1
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.0263 0.0227 0.0227
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.2165 0.3101 1
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0263 0.0227 0.0731
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0217 0.0157 0.0506
Trichomonas vaginalis AGC family protein kinase 0.0351 0.036 1
Entamoeba histolytica tagatose-6-phosphate kinase, putative 0.0258 0.0219 0.6081
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.2165 0.3101 1
Echinococcus granulosus adenosine kinase 0.0258 0.0219 0.0707
Trichomonas vaginalis AGC family protein kinase 0.0351 0.036 1
Echinococcus granulosus nervana 2 0.0217 0.0157 0.0506
Entamoeba histolytica kinase, PfkB family 0.0258 0.0219 0.6081
Trypanosoma cruzi adenosine kinase, putative 0.0258 0.0219 0.02
Entamoeba histolytica protein kinase 2, putative 0.0219 0.016 0.4453
Trypanosoma cruzi adenosine kinase, putative 0.0258 0.0219 0.02
Entamoeba histolytica PH domain containing protein kinase, putative 0.0241 0.0193 0.5363
Trichomonas vaginalis AGC family protein kinase 0.0351 0.036 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.2165 0.3101 1
Trichomonas vaginalis conserved hypothetical protein 0.0258 0.0219 0.6081
Entamoeba histolytica tartrate dehydrogenase, putative 0.0263 0.0227 0.6288
Schistosoma mansoni adenosine kinase 0.0258 0.0219 0.0707
Trypanosoma cruzi adenosine kinase, putative 0.0258 0.0219 0.02
Echinococcus multilocularis nervana 2 0.0217 0.0157 0.0506
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0263 0.0227 0.5
Echinococcus granulosus serine/threonine protein kinase 0.0241 0.0193 0.0623
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0263 0.0227 0.0227
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.2165 0.3101 1
Mycobacterium tuberculosis Probable 3-isopropylmalate dehydrogenase LeuB (beta-IPM dehydrogenase) (IMDH) (3-IPM-DH) 0.0263 0.0227 0.0026
Echinococcus multilocularis isocitrate dehydrogenase 0.2165 0.3101 1
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0263 0.0227 1
Trichomonas vaginalis ribokinase, putative 0.0258 0.0219 0.6081
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0263 0.0227 0.0227
Toxoplasma gondii isocitrate dehydrogenase 0.2165 0.3101 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2165 0.3101 1
Trichomonas vaginalis AGC family protein kinase 0.0351 0.036 1
Entamoeba histolytica protein kinase, putative 0.0351 0.036 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.2165 0.3101 1
Schistosoma mansoni isocitrate dehydrogenase 0.0263 0.0227 0.0731
Trypanosoma brucei isocitrate dehydrogenase, putative 0.2165 0.3101 1
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0241 0.0193 0.0112
Trypanosoma cruzi Protein kinase B 0.0241 0.0193 0.0112
Loa Loa (eye worm) hypothetical protein 0.0258 0.0219 0.0219
Echinococcus multilocularis ribokinase 0.0258 0.0219 0.0707
Loa Loa (eye worm) hypothetical protein 0.0263 0.0227 0.0227
Brugia malayi Isocitrate dehydrogenase 0.2165 0.3101 0.3101
Entamoeba histolytica fructokinase, putative 0.0258 0.0219 0.6081
Trypanosoma brucei rac serine-threonine kinase, putative 0.0351 0.036 0.049
Echinococcus granulosus nervana 2 0.0217 0.0157 0.0506
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2165 0.3101 1
Trichomonas vaginalis AGC family protein kinase 0.0135 0.0033 0.091
Trichomonas vaginalis ribokinase, putative 0.0258 0.0219 0.6081
Echinococcus granulosus Glutaredoxin protein 5 0.0217 0.0157 0.0506
Schistosoma mansoni adenosine kinase 0.0258 0.0219 0.0707
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2165 0.3101 1
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0263 0.0227 1
Echinococcus multilocularis rac serine:threonine kinase 0.0241 0.0193 0.0623
Loa Loa (eye worm) AGC/AKT protein kinase 0.0351 0.036 0.036
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0263 0.0227 0.0731
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0217 0.0157 0.0506
Entamoeba histolytica ribokinase, putative 0.0258 0.0219 0.6081
Brugia malayi Adenosine kinase-like 0.0258 0.0219 0.0219
Loa Loa (eye worm) hypothetical protein 0.0258 0.0219 0.0219
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2165 0.3101 1
Echinococcus multilocularis adenosine kinase 0.0258 0.0219 0.0707
Echinococcus granulosus pseudouridine metabolizing bifunctional protein 0.0258 0.0219 0.0707
Brugia malayi Probable isocitrate dehydrogenase 0.0263 0.0227 0.0227
Loa Loa (eye worm) isocitrate dehydrogenase 0.2165 0.3101 0.3101
Entamoeba histolytica Hypothetical protein T24C12.3, putative 0.0258 0.0219 0.6081
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0219 0.016 0.0518
Schistosoma mansoni ribokinase 0.0258 0.0219 0.0707
Brugia malayi p70 ribosomal S6 kinase beta 0.033 0.0328 0.0328
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0263 0.0227 0.0731
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0263 0.0227 0.0731
Brugia malayi isocitrate dehydrogenase 0.2165 0.3101 0.3101
Echinococcus granulosus serine threonine protein kinase nrc 0.0219 0.016 0.0518
Brugia malayi Ribokinase 0.0258 0.0219 0.0219
Loa Loa (eye worm) hypothetical protein 0.6729 1 1
Entamoeba histolytica protein kinase, putative 0.033 0.0328 0.909
Brugia malayi Protein kinase domain containing protein 0.0351 0.036 0.036
Schistosoma mansoni unc-13 (munc13) 0.0263 0.0227 0.0731
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0219 0.016 0.0518
Trypanosoma cruzi adenosine kinase, putative 0.0258 0.0219 0.02
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0263 0.0227 0.0227
Trypanosoma cruzi ribokinase, putative 0.0258 0.0219 0.02
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2165 0.3101 1
Trichomonas vaginalis AGC family protein kinase 0.0351 0.036 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.793 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.337 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.313 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.196 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.009 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.856 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.611 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.609 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.063 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference

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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