Detailed information for compound 1015591

Basic information

Technical information
  • TDR Targets ID: 1015591
  • Name: 5-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)- 8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen- 4-one
  • MW: 382.363 | Formula: C21H18O7
  • H donors: 2 H acceptors: 3 LogP: 3.65 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1c2c(O)cc3c(c2OCC1c1cc2OCOc2cc1O)C=CC(O3)(C)C
  • InChi: 1S/C21H18O7/c1-21(2)4-3-10-15(28-21)7-14(23)18-19(24)12(8-25-20(10)18)11-5-16-17(6-13(11)22)27-9-26-16/h3-7,12,22-23H,8-9H2,1-2H3
  • InChiKey: RMSBRJLIIWEOOT-UHFFFAOYSA-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 granulosus Rac GTPase activating protein 1 0.0253 0.0463 0.3047
Brugia malayi Protein kinase domain containing protein 0.0144 0.0234 0.1536
Loa Loa (eye worm) hypothetical protein 0.0253 0.0463 0.0421
Brugia malayi Variant SH3 domain containing protein 0.0268 0.0495 0.3257
Brugia malayi RhoGAP domain containing protein 0.0268 0.0495 0.3257
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0118 0.0178 0.1171
Toxoplasma gondii AGC kinase 0.0358 0.0687 1
Echinococcus multilocularis N chimaerin 0.0268 0.0495 0.3257
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0078 0.0093 0.061
Trichomonas vaginalis AGC family protein kinase 0.0358 0.0687 1
Trichomonas vaginalis AGC family protein kinase 0.0358 0.0687 1
Brugia malayi SRC-1 0.0093 0.0124 0.0815
Schistosoma mansoni tyrosine kinase 0.0093 0.0124 0.0815
Loa Loa (eye worm) hypothetical protein 0.0516 0.1022 0.0982
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0144 0.0234 0.1536
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0093 0.0124 0.0815
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0144 0.0234 0.1536
Schistosoma mansoni serine/threonine protein kinase 0.0358 0.0687 0.4515
Brugia malayi protein-tyrosine kinase 0.0078 0.0093 0.061
Echinococcus multilocularis tyrosine protein kinase Srms 0.0078 0.0093 0.061
Echinococcus granulosus serine:threonine protein kinase N2 0.0147 0.0239 0.1571
Brugia malayi Protein kinase domain containing protein 0.0358 0.0687 0.4515
Trypanosoma cruzi polo-like protein kinase, putative 0.0118 0.0178 1
Loa Loa (eye worm) hypothetical protein 0.4393 0.9241 0.9238
Schistosoma mansoni serine/threonine protein kinase 0.0752 0.1521 1
Onchocerca volvulus 0.0516 0.1022 0.106
Mycobacterium tuberculosis Probable dehydrogenase 0.0126 0.0194 0.8342
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0093 0.0124 0.0815
Brugia malayi Hr1 repeat family protein 0.0358 0.0687 0.4515
Schistosoma mansoni unc-13 (munc13) 0.0255 0.0469 0.3082
Giardia lamblia Kinase, PLK 0.0118 0.0178 0.5
Echinococcus multilocularis raf serine:threonine protein kinase 0.0257 0.0472 0.3106
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0358 0.0687 0.4515
Entamoeba histolytica hypothetical protein 0.0253 0.0463 0.6432
Loa Loa (eye worm) hypothetical protein 0.0253 0.0463 0.0421
Trichomonas vaginalis CAMK family protein kinase 0.0118 0.0178 0.1881
Loa Loa (eye worm) hypothetical protein 0.4393 0.9241 0.9238
Entamoeba histolytica PH domain containing protein kinase, putative 0.0147 0.0239 0.2846
Echinococcus multilocularis thioredoxin glutathione reductase 0.0055 0.0045 0.0293
Echinococcus granulosus serine:threonine protein kinase N2 0.0358 0.0687 0.4515
Loa Loa (eye worm) TK protein kinase 0.0078 0.0093 0.0048
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0268 0.0495 0.3257
Onchocerca volvulus 0.0253 0.0463 0.0453
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0261 0.0481 0.0438
Schistosoma mansoni serine/threonine kinase 0.0358 0.0687 0.4515
Entamoeba histolytica protein kinase, putative 0.0358 0.0687 1
Echinococcus multilocularis tyrosine protein kinase HCK 0.0063 0.0061 0.0399
Schistosoma mansoni protein kinase C mu 0.0253 0.0463 0.3047
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0093 0.0124 0.0815
Loa Loa (eye worm) STE/STE20/KHS protein kinase 0.0144 0.0234 0.019
Loa Loa (eye worm) hypothetical protein 0.0255 0.0469 0.0426
Echinococcus multilocularis serine:threonine protein kinase 38 0.0358 0.0687 0.4515
Echinococcus multilocularis Protein lozenge 0.0065 0.0065 0.0428
Schistosoma mansoni atypical protein kinase C 0.0611 0.1222 0.8036
Schistosoma mansoni serine/threonine protein kinase 0.0286 0.0534 0.3514
Schistosoma mansoni serine/threonine protein kinase 0.0257 0.0472 0.3106
Schistosoma mansoni lozenge 0.0065 0.0065 0.0428
Trichomonas vaginalis AGC family protein kinase 0.0358 0.0687 1
Trichomonas vaginalis CAMK family protein kinase 0.0118 0.0178 0.1881
Echinococcus granulosus survival motor neuron protein 1 0.0276 0.0512 0.3366
Trichomonas vaginalis AGC family protein kinase 0.0358 0.0687 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.0358 0.0687 0.4515
Echinococcus granulosus N chimaerin 0.0268 0.0495 0.3257
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0093 0.0124 0.0815
Schistosoma mansoni serine/threonine protein kinase 0.0358 0.0687 0.4515
Loa Loa (eye worm) AGC/AKT protein kinase 0.0358 0.0687 0.0645
Toxoplasma gondii diacylglycerol kinase, putative 0.0253 0.0463 0.6522
Onchocerca volvulus 0.0255 0.0469 0.0459
Loa Loa (eye worm) hypothetical protein 0.0253 0.0463 0.0421
Schistosoma mansoni serine/threonine protein kinase 0.0358 0.0687 0.4515
Brugia malayi hypothetical protein 0.0276 0.0512 0.3366
Brugia malayi Protein kinase domain containing protein 0.0261 0.0481 0.3163
Entamoeba histolytica diacylglycerol kinase, putative 0.0253 0.0463 0.6432
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0613 0.1228 0.8071
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0118 0.0178 0.1171
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.014 0.0224 1
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0093 0.0124 0.0815
Echinococcus granulosus tyrosine protein kinase Src42A 0.0093 0.0124 0.0815
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0358 0.0687 0.4515
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.035 0.0669 0.9717
Loa Loa (eye worm) SRC-1 0.0093 0.0124 0.008
Echinococcus granulosus tyrosine kinase 0.0078 0.0093 0.061
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0253 0.0463 0.0421
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0074 0.0084 0.0551
Echinococcus multilocularis protein kinase c eta type 0.0253 0.0463 0.3047
Loa Loa (eye worm) hypothetical protein 0.4393 0.9241 0.9238
Trichomonas vaginalis AGC family protein kinase 0.0358 0.0687 1
Brugia malayi diacylglycerol kinase 0.0253 0.0463 0.3047
Echinococcus multilocularis survival motor neuron protein 1 0.0276 0.0512 0.3366
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0261 0.0481 0.0438
Trichomonas vaginalis CAMK family protein kinase 0.0118 0.0178 0.1881
Echinococcus granulosus Diacylglycerol kinase theta 0.0253 0.0463 0.3047
Schistosoma mansoni hypothetical protein 0.0253 0.0463 0.3047
Loa Loa (eye worm) TK protein kinase 0.0063 0.0061 0.0016
Trichomonas vaginalis CAMK family protein kinase 0.0118 0.0178 0.1881
Loa Loa (eye worm) AGC/PKN protein kinase 0.0358 0.0687 0.0645
Entamoeba histolytica protein kinase, putative 0.0358 0.0687 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0118 0.0178 0.1876
Brugia malayi protein kinase C II. 0.0752 0.1521 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0126 0.0194 0.8342
Echinococcus multilocularis guanine nucleotide exchange factor VAV2 0.0268 0.0495 0.3257
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0118 0.0178 0.0134
Loa Loa (eye worm) hypothetical protein 0.0516 0.1022 0.0982
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.0286 0.0534 0.3514
Plasmodium vivax glutathione reductase, putative 0.0055 0.0045 0.5
Trichomonas vaginalis AGC family protein kinase 0.0358 0.0687 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0118 0.0178 1
Schistosoma mansoni protein kinase 0.0144 0.0234 0.1536
Schistosoma mansoni protein kinase C 0.0255 0.0469 0.3082
Echinococcus granulosus tyrosine protein kinase Fyn 0.0093 0.0124 0.0815
Brugia malayi Thioredoxin reductase 0.0055 0.0045 0.0293
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0261 0.0481 0.3163
Trichomonas vaginalis AGC family protein kinase 0.0358 0.0687 1
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0093 0.0124 0.0815
Echinococcus granulosus tyrosine protein kinase Fyn 0.0093 0.0124 0.0815
Echinococcus granulosus tyrosine protein kinase Src42A 0.0074 0.0084 0.0551
Echinococcus granulosus tyrosine protein kinase Fyn 0.0093 0.0124 0.0815
Schistosoma mansoni serine/threonine protein kinase 0.0613 0.1228 0.8071
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0358 0.0687 0.4515
Schistosoma mansoni diacylglycerol kinase theta 0.0253 0.0463 0.3047
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0358 0.0687 0.0645
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0056 0.0047 0.0309
Echinococcus multilocularis serine threonine protein kinase 0.0361 0.0692 0.455
Echinococcus granulosus tyrosine protein kinase Src64B 0.0093 0.0124 0.0815
Echinococcus granulosus protein kinase c iota type 0.0611 0.1222 0.8036
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0126 0.0194 0.8342
Schistosoma mansoni serine/threonine protein kinase 0.0286 0.0534 0.3514
Loa Loa (eye worm) hypothetical protein 0.0253 0.0463 0.0421
Schistosoma mansoni serine/threonine protein kinase 0.0118 0.0178 0.1171
Loa Loa (eye worm) AGC/NDR protein kinase 0.0358 0.0687 0.0645
Echinococcus multilocularis Diacylglycerol kinase theta 0.0253 0.0463 0.3047
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.0286 0.0534 0.3514
Echinococcus multilocularis C2 calcium dependent membrane targeting 0.0255 0.0469 0.3082
Loa Loa (eye worm) hypothetical protein 0.0253 0.0463 0.0421
Brugia malayi protein kinase C3,putative 0.0261 0.0481 0.3163
Schistosoma mansoni serine/threonine protein kinase 0.0119 0.018 0.1185
Mycobacterium tuberculosis Probable reductase 0.0126 0.0194 0.8342
Loa Loa (eye worm) RhoGAP domain-containing protein 0.0268 0.0495 0.0453
Brugia malayi serine/threonine-protein kinase plk-2 0.0118 0.0178 0.1171
Loa Loa (eye worm) Ras association domain family 1 isoform A 0.0253 0.0463 0.0421
Loa Loa (eye worm) hypothetical protein 0.0253 0.0463 0.0421
Echinococcus multilocularis protein kinase c epsilon type 0.0752 0.1521 1
Trichomonas vaginalis CAMK family protein kinase 0.0118 0.0178 0.1881
Echinococcus multilocularis myotubularin protein 13 0.0253 0.0463 0.3047
Echinococcus granulosus C2 calcium dependent membrane targeting 0.0255 0.0469 0.3082
Plasmodium falciparum thioredoxin reductase 0.0055 0.0045 0.5
Entamoeba histolytica protein kinase, putative 0.0358 0.0687 1
Trichomonas vaginalis AGC family protein kinase 0.0358 0.0687 1
Mycobacterium tuberculosis Probable oxidoreductase 0.014 0.0224 1
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0358 0.0687 0.0645
Echinococcus multilocularis tyrosine protein kinase Blk 0.0078 0.0093 0.061
Schistosoma mansoni serine/threonine protein kinase 0.0613 0.1228 0.8071
Trichomonas vaginalis CAMK family protein kinase 0.0118 0.0178 0.1881
Trypanosoma cruzi polo-like protein kinase, putative 0.0118 0.0178 1
Brugia malayi Pleckstrin Homology Domain 0.0253 0.0463 0.3047
Trichomonas vaginalis AGC family protein kinase 0.0358 0.0687 1
Trichomonas vaginalis CAMK family protein kinase 0.0118 0.0178 0.1881
Brugia malayi glutathione reductase 0.0055 0.0045 0.0293
Brugia malayi C1-like domain containing protein 0.0261 0.0481 0.3163
Echinococcus granulosus protein kinase c epsilon type 0.0752 0.1521 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.0496 0.098 0.6444
Loa Loa (eye worm) hypothetical protein 0.0253 0.0463 0.0421
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0126 0.0194 0.8342
Echinococcus granulosus Protein kinase C brain isozyme 0.0613 0.1228 0.8071
Echinococcus granulosus tyrosine protein kinase Lyn 0.0101 0.0142 0.0932
Echinococcus multilocularis unc 13 (munc13) 0.0255 0.0469 0.3082
Schistosoma mansoni serine/threonine protein kinase 0.0358 0.0687 0.4515
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0078 0.0093 0.061
Schistosoma mansoni tyrosine kinase 0.0093 0.0124 0.0815
Loa Loa (eye worm) runx1 0.0065 0.0065 0.0021
Brugia malayi diacylglycerol kinase 0.0253 0.0463 0.3047
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0358 0.0687 0.0645
Schistosoma mansoni survival motor neuron protein 0.0056 0.0047 0.0309
Loa Loa (eye worm) raf kinase 0.0253 0.0463 0.0421
Onchocerca volvulus 0.0253 0.0463 0.0453
Trypanosoma brucei rac serine-threonine kinase, putative 0.0358 0.0687 1
Schistosoma mansoni rac gtpase activating protein 0.0253 0.0463 0.3047
Brugia malayi RhoGEF domain containing protein 0.0253 0.0463 0.3047
Echinococcus granulosus thioredoxin glutathione reductase 0.0055 0.0045 0.0293
Brugia malayi hypothetical protein 0.0516 0.1022 0.672
Echinococcus granulosus guanine nucleotide exchange factor VAV2 0.0268 0.0495 0.3257
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0093 0.0124 0.0815
Onchocerca volvulus Serine\/threonine kinase homolog 0.0118 0.0178 0.0143
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0358 0.0687 0.4515
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0358 0.0687 0.0645
Schistosoma mansoni hypothetical protein 0.0056 0.0047 0.0309
Echinococcus granulosus tyrosine protein kinase Blk 0.0078 0.0093 0.061
Schistosoma mansoni protein kinase C mu 0.0261 0.0481 0.3163
Loa Loa (eye worm) hypothetical protein 0.0253 0.0463 0.0421
Echinococcus granulosus NDR protein kinase 0.0358 0.0687 0.4515
Trichomonas vaginalis AGC family protein kinase 0.0358 0.0687 1
Entamoeba histolytica protein kinase, putative 0.0358 0.0687 1
Schistosoma mansoni unc-13 (munc13) 0.0255 0.0469 0.3082
Loa Loa (eye worm) hypothetical protein 0.0276 0.0512 0.0469
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0093 0.0124 0.0815
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0358 0.0687 0.4515
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0268 0.0495 0.3257
Entamoeba histolytica diacylglycerol kinase, putative 0.0253 0.0463 0.6432
Plasmodium falciparum glutathione reductase 0.0055 0.0045 0.5
Echinococcus multilocularis protein kinase c iota type 0.0611 0.1222 0.8036
Schistosoma mansoni kinase 0.0064 0.0063 0.0417
Trypanosoma brucei polo-like protein kinase 0.0118 0.0178 0.208
Schistosoma mansoni diacylglycerol kinase theta 0.0253 0.0463 0.3047
Loa Loa (eye worm) hypothetical protein 0.4646 0.9777 0.9776
Brugia malayi p70 ribosomal S6 kinase beta 0.0358 0.0687 0.4515
Echinococcus granulosus protein kinase C gamma type 0.0361 0.0692 0.455
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0093 0.0124 0.0815
Brugia malayi Protein kinase c protein 2 0.0264 0.0486 0.3199
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.014 0.0224 1
Echinococcus granulosus unc 13 munc13 0.0255 0.0469 0.3082
Schistosoma mansoni vav2 0.0268 0.0495 0.3257
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0093 0.0124 0.0815
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0752 0.1521 0.1483
Loa Loa (eye worm) RasGEF domain-containing protein 0.0253 0.0463 0.0421
Brugia malayi Protein kinase domain containing protein 0.0358 0.0687 0.4515
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0093 0.0124 0.0815
Onchocerca volvulus 0.4393 0.9241 1
Echinococcus granulosus raf serine:threonine protein kinase 0.0257 0.0472 0.3106
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0358 0.0687 0.4515
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.014 0.0224 1
Echinococcus granulosus tyrosine protein kinase HCK 0.0063 0.0061 0.0399
Brugia malayi Ras association domain family 1 isoform A 0.0253 0.0463 0.3047
Echinococcus granulosus myotubularin protein 13 0.0253 0.0463 0.3047
Brugia malayi Protein kinase domain containing protein 0.0358 0.0687 0.4515
Plasmodium vivax thioredoxin reductase, putative 0.0055 0.0045 0.5
Loa Loa (eye worm) hypothetical protein 0.0253 0.0463 0.0421
Echinococcus granulosus protein kinase c eta type 0.0253 0.0463 0.3047
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0126 0.0194 0.8342
Echinococcus multilocularis Rac GTPase activating protein 1 0.0253 0.0463 0.3047
Trichomonas vaginalis AGC family protein kinase 0.0358 0.0687 1
Loa Loa (eye worm) hypothetical protein 0.0253 0.0463 0.0421
Brugia malayi RhoGAP domain containing protein 0.0253 0.0463 0.3047

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 5 ug ml-1 Cytotoxicity against human Lu1 cells ChEMBL. 17125241
ED50 (functional) > 5 ug ml-1 Cytotoxicity against human LNCAP cells ChEMBL. 17125241
ED50 (functional) > 5 ug ml-1 Cytotoxicity against human MCF7 cells ChEMBL. 17125241

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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