Detailed information for compound 1098903

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 474.462 | Formula: C26H22N2O7
  • H donors: 5 H acceptors: 4 LogP: 3.46 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1O)c1c([nH]c(=O)c2c1c1cc(O)c(cc1[nH]2)OC)c1ccc(c(c1)OC)O
  • InChi: 1S/C26H22N2O7/c1-33-19-8-12(4-6-16(19)29)22-23-14-10-18(31)21(35-3)11-15(14)27-25(23)26(32)28-24(22)13-5-7-17(30)20(9-13)34-2/h4-11,27,29-31H,1-3H3,(H,28,32)
  • InChiKey: CKVBZNXPERVMQL-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
Schistosoma mansoni jumonji/arid domain-containing protein 0.0079 0.0127 0.0104
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0998 0.7106 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0213 0.1144 0.1123
Loa Loa (eye worm) hypothetical protein 0.1379 1 1
Echinococcus multilocularis neuropeptide receptor A26 0.0494 0.3278 0.3262
Loa Loa (eye worm) hypothetical protein 0.1379 1 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0998 0.7106 1
Trichomonas vaginalis set domain proteins, putative 0.0527 0.3532 0.4971
Loa Loa (eye worm) carboxylesterase 0.0233 0.13 0.1279
Echinococcus multilocularis carboxylesterase 5A 0.1379 1 1
Loa Loa (eye worm) carboxylesterase 0.0233 0.13 0.1279
Brugia malayi jmjC domain containing protein 0.0213 0.1144 0.1123
Schistosoma mansoni chromobox protein 0.0156 0.0713 0.0691
Loa Loa (eye worm) jmjC domain-containing protein 0.0134 0.0548 0.0526
Brugia malayi Carboxylesterase family protein 0.0233 0.13 0.1279
Loa Loa (eye worm) hypothetical protein 0.0233 0.13 0.1279
Treponema pallidum fructose-bisphosphate aldolase 0.0998 0.7106 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0233 0.13 0.1279
Echinococcus multilocularis acetylcholinesterase 0.1379 1 1
Echinococcus granulosus jumonji domain containing protein 0.009 0.0216 0.02
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0998 0.7106 0.5
Loa Loa (eye worm) hypothetical protein 0.0233 0.13 0.1279
Onchocerca volvulus 0.0092 0.0229 0.0585
Schistosoma mansoni lipoxygenase 0.0098 0.0275 0.0252
Schistosoma mansoni neuroligin 3 (S09 family) 0.0233 0.13 0.1279
Onchocerca volvulus 0.0068 0.005 0.0076
Loa Loa (eye worm) hypothetical protein 0.0111 0.0375 0.0353
Echinococcus multilocularis chromobox protein 1 0.0156 0.0713 0.0691
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0488 0.3231 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0998 0.7106 1
Onchocerca volvulus 0.0527 0.3532 1
Echinococcus granulosus chromobox protein 1 0.0156 0.0713 0.0697
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0998 0.7106 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0998 0.7106 1
Echinococcus granulosus acetylcholinesterase 0.1379 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0271 0.1591 0.1509
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0488 0.3231 1
Loa Loa (eye worm) carboxylesterase 0.1379 1 1
Brugia malayi hypothetical protein 0.0233 0.13 0.1279
Echinococcus granulosus PHD finger protein rhinoceros 0.0065 0.0023 0.0007
Echinococcus granulosus lysine specific demethylase 5A 0.0079 0.0127 0.0111
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0066 0.0035 0.0012
Loa Loa (eye worm) hypothetical protein 0.0233 0.13 0.1279
Echinococcus multilocularis neuropeptide s receptor 0.0494 0.3278 0.3262
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0066 0.0035 0.0012
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0233 0.13 0.1279
Brugia malayi Carboxylesterase family protein 0.0233 0.13 0.1279
Onchocerca volvulus 0.0233 0.13 0.3638
Echinococcus granulosus chromobox protein 1 0.0156 0.0713 0.0697
Echinococcus multilocularis chromobox protein 1 0.0156 0.0713 0.0691
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0998 0.7106 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0998 0.7106 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0998 0.7106 1
Trichomonas vaginalis chromobox protein, putative 0.0156 0.0713 0.1003
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0066 0.0035 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0233 0.13 0.1829
Schistosoma mansoni jumonji/arid domain-containing protein 0.0079 0.0127 0.0104
Onchocerca volvulus 0.0233 0.13 0.3638
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0213 0.1144 0.1129
Echinococcus granulosus para nitrobenzyl esterase 0.0233 0.13 0.1285
Echinococcus granulosus acetylcholinesterase 0.1379 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1379 1 1
Schistosoma mansoni acetylcholinesterase 0.0233 0.13 0.1279
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0233 0.13 0.1285
Trichomonas vaginalis chromobox protein, putative 0.0094 0.0244 0.0343
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0233 0.13 0.1279
Trichomonas vaginalis conserved hypothetical protein 0.0087 0.0193 0.0272
Loa Loa (eye worm) hypothetical protein 0.0233 0.13 0.1279
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0092 0.0229 0.0206
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0087 0.0193 0.0484
Brugia malayi Carboxylesterase family protein 0.0233 0.13 0.1279
Echinococcus multilocularis neuroligin 0.0233 0.13 0.1279
Echinococcus granulosus neuropeptide s receptor 0.0494 0.3278 0.3267
Echinococcus multilocularis jumonji domain containing protein 0.009 0.0216 0.0193
Schistosoma mansoni jumonji domain containing protein 0.0169 0.0812 0.0791
Brugia malayi Heterochromatin protein 1 0.0156 0.0713 0.0691
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0233 0.13 0.1279
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0233 0.13 0.1279
Onchocerca volvulus 0.0233 0.13 0.3638
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.014 0.0596 0.0573
Echinococcus granulosus carboxylesterase 5A 0.1379 1 1
Brugia malayi Carboxylesterase family protein 0.0233 0.13 0.1279
Brugia malayi Carboxylesterase family protein 0.1379 1 1
Brugia malayi Pre-SET motif family protein 0.0463 0.3046 0.303
Schistosoma mansoni lipoxygenase 0.014 0.0596 0.0573
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0066 0.0035 0.0012
Brugia malayi Pre-SET motif family protein 0.0066 0.0035 0.0012
Loa Loa (eye worm) hypothetical protein 0.0233 0.13 0.1279
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0094 0.0244 0.0628
Loa Loa (eye worm) jmjC domain-containing protein 0.0079 0.0127 0.0104
Echinococcus multilocularis acetylcholinesterase 0.1379 1 1
Echinococcus granulosus peregrin 0.0065 0.0023 0.0007
Echinococcus granulosus neuropeptide receptor A26 0.0494 0.3278 0.3267
Echinococcus granulosus BC026374 protein S09 family 0.0233 0.13 0.1285
Echinococcus granulosus neuroligin 0.0233 0.13 0.1285
Schistosoma mansoni BC026374 protein (S09 family) 0.0233 0.13 0.1279
Loa Loa (eye worm) heterochromatin protein 1 0.0156 0.0713 0.0691
Brugia malayi chromobox protein homolog 3 0.0087 0.0193 0.017
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0998 0.7106 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0035 0.0012
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0066 0.0035 0.0012
Brugia malayi jmjC domain containing protein 0.0079 0.0127 0.0104
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0488 0.3231 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.0193 0.017
Trichomonas vaginalis spcc417.12 protein, putative 0.0233 0.13 0.1829
Schistosoma mansoni gliotactin 0.0233 0.13 0.1279
Echinococcus granulosus arachidonate 5 lipoxygenase 0.014 0.0596 0.058
Plasmodium vivax SET domain protein, putative 0.0066 0.0035 1
Trichomonas vaginalis chromobox protein, putative 0.0094 0.0244 0.0343
Loa Loa (eye worm) hypothetical protein 0.0068 0.005 0.0027
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0463 0.3046 0.303
Echinococcus multilocularis lysine specific demethylase 5A 0.0079 0.0127 0.0104
Echinococcus multilocularis para nitrobenzyl esterase 0.0233 0.13 0.1279
Loa Loa (eye worm) hypothetical protein 0.0233 0.13 0.1279
Echinococcus granulosus histone lysine methyltransferase setb 0.0066 0.0035 0.0019
Schistosoma mansoni chromobox protein 0.0156 0.0713 0.0691
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0998 0.7106 1
Loa Loa (eye worm) hypothetical protein 0.0233 0.13 0.1279
Onchocerca volvulus 0.0233 0.13 0.3638
Onchocerca volvulus 0.0233 0.13 0.3638
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0066 0.0035 0.0012
Plasmodium falciparum phd finger protein, putative 0.0065 0.0023 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.1379 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0087 0.0193 0.0272
Trichomonas vaginalis chromobox protein, putative 0.0156 0.0713 0.1003

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 60.8 uM Antiproliferative activity against human NCI-H460 cells after 1 hr by coulter counter analysis ChEMBL. 21783369

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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