Detailed information for compound 508065

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 359.373 | Formula: C19H21NO6
  • H donors: 1 H acceptors: 3 LogP: 0.24 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO[C@@H]1C[C@@]23C(=C[C@H]1O)CCN2C(=O)C(=O)c1c3cc(OC)c(c1)OC
  • InChi: 1S/C19H21NO6/c1-24-14-7-11-12(8-15(14)25-2)19-9-16(26-3)13(21)6-10(19)4-5-20(19)18(23)17(11)22/h6-8,13,16,21H,4-5,9H2,1-3H3/t13-,16-,19+/m1/s1
  • InChiKey: ZLVUKTCVZMRXFB-NRXGSXMXSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 inositol monophosphatase 1 0.004 0.032 0.0317
Schistosoma mansoni microtubule-associated protein tau 0.0755 1 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0259 0.0256
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0035 0.0264 1
Onchocerca volvulus 0.0035 0.0259 0.0435
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0093 0.0238
Brugia malayi hypothetical protein 0.0154 0.1867 0.4751
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0019 0.0016
Echinococcus granulosus geminin 0.0186 0.2301 0.2299
Schistosoma mansoni lamin 0.003 0.0186 0.0183
Loa Loa (eye worm) hypothetical protein 0.0035 0.0259 0.0659
Loa Loa (eye worm) hypothetical protein 0.0029 0.0179 0.0454
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0259 0.7609
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0019 0.0016
Schistosoma mansoni ap endonuclease 0.0021 0.0065 0.0062
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0447 0.0444
Schistosoma mansoni hypothetical protein 0.0017 0.0019 0.0016
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0065 0.0062
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.0523 0.1332
Toxoplasma gondii fructose-bisphospatase II 0.0306 0.3929 1
Mycobacterium ulcerans lipase LipD 0.0035 0.0259 0.7609
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0114 0.1327 0.3371
Toxoplasma gondii fructose-bisphospatase I 0.0114 0.1327 0.3371
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.0766 0.1942
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.0259 0.0911
Echinococcus multilocularis survival motor neuron protein 1 0.0259 0.3286 0.3284
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0306 0.3929 1
Brugia malayi intermediate filament protein 0.003 0.0186 0.0473
Loa Loa (eye worm) hypothetical protein 0.0017 0.0019 0.0048
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.004 0.032 1
Trichomonas vaginalis esterase, putative 0.0035 0.0259 0.7609
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.0186 0.0473
Echinococcus granulosus transcription factor Dp 1 0.0042 0.0353 0.035
Brugia malayi Cytochrome P450 family protein 0.0023 0.0093 0.0238
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0259 0.7609
Echinococcus multilocularis geminin 0.0186 0.2301 0.2299
Loa Loa (eye worm) hypothetical protein 0.0035 0.0259 0.0659
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0259 0.0652
Echinococcus multilocularis microtubule associated protein 2 0.0755 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0019 0.0048
Mycobacterium tuberculosis Conserved protein 0.0035 0.0259 0.0911
Echinococcus granulosus lamin 0.003 0.0186 0.0183
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0306 0.3929 1
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0259 0.0652
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0447 0.0444
Mycobacterium ulcerans beta-lactamase 0.0035 0.0259 0.7609
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0065 0.0165
Echinococcus multilocularis lamin 0.003 0.0186 0.0183
Schistosoma mansoni hypothetical protein 0.0017 0.0019 0.0016
Schistosoma mansoni hypothetical protein 0.0037 0.029 0.0287
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0072 0.0766 0.0763
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.032 1
Schistosoma mansoni ap endonuclease 0.0021 0.0065 0.0062
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0072 0.0766 0.1948
Mycobacterium ulcerans hypothetical protein 0.0035 0.0259 0.7609
Brugia malayi fructose-1,6-bisphosphatase 0.0306 0.3929 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0003 0.0008
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0259 0.0659
Echinococcus multilocularis GPCR, family 2 0.0017 0.0019 0.0016
Brugia malayi hypothetical protein 0.0259 0.3286 0.8362
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0259 0.7609
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0447 0.0444
Schistosoma mansoni hypothetical protein 0.0053 0.0499 0.0496
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.0259 0.0911
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0259 0.0256
Loa Loa (eye worm) hypothetical protein 0.0035 0.0259 0.0659
Brugia malayi beta-lactamase 0.0035 0.0259 0.0659
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.032 0.0807
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0072 0.0766 0.0763
Leishmania major hypothetical protein, conserved 0.0035 0.0259 0.0652
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0065 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.032 0.0807
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0053 0.0499 0.1271
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0306 0.3929 0.3927
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0224 0.281 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.004 0.032 0.0807
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.0065 0.0157
Schistosoma mansoni intermediate filament proteins 0.003 0.0186 0.0183
Echinococcus multilocularis transcription factor Dp 1 0.0042 0.0353 0.035
Brugia malayi Inositol-1 0.004 0.032 0.0814
Toxoplasma gondii exonuclease III APE 0.0021 0.0065 0.0157
Schistosoma mansoni hypothetical protein 0.0186 0.2301 0.2299
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0259 0.0256
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.029 0.0738
Brugia malayi beta-lactamase family protein 0.0035 0.0259 0.0659
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.0259 0.0911
Loa Loa (eye worm) inositol-1 0.004 0.032 0.0814
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.0259 0.0911
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0019 0.0048
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0114 0.1327 0.3371
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.0766 0.1942
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0447 0.0444
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0523 0.1332
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0306 0.3929 1
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0259 0.7609
Loa Loa (eye worm) hypothetical protein 0.003 0.0186 0.0473
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0114 0.1327 0.3371
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.004 0.032 0.0807
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.0259 0.0911
Loa Loa (eye worm) hypothetical protein 0.0035 0.0259 0.0659
Schistosoma mansoni hypothetical protein 0.0186 0.2301 0.2299
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0447 0.0444
Brugia malayi isocitrate dehydrogenase 0.0016 0.0003 0.0008
Loa Loa (eye worm) hypothetical protein 0.0037 0.029 0.0738
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0019 0.0016
Schistosoma mansoni lamin 0.003 0.0186 0.0183
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0259 0.7609
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0019 0.0016
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0072 0.0766 0.1948
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0065 0.0157
Toxoplasma gondii ABC1 family protein 0.0035 0.0259 0.0652
Echinococcus granulosus survival motor neuron protein 1 0.0259 0.3286 0.3284
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0259 0.0652
Loa Loa (eye worm) hypothetical protein 0.0055 0.0523 0.1332
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0259 0.7609
Echinococcus granulosus lamin dm0 0.003 0.0186 0.0183
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0259 0.0256
Echinococcus multilocularis lamin dm0 0.003 0.0186 0.0183
Schistosoma mansoni hypothetical protein 0.0017 0.0019 0.0016
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.0259 0.0911
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0072 0.0766 0.1942
Schistosoma mansoni hypothetical protein 0.0053 0.0498 0.0495
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0259 0.0659
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0306 0.3929 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0186 0.0473
Onchocerca volvulus 0.0035 0.0259 0.0435
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0065 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0065 0.5
Brugia malayi beta-lactamase family protein 0.0035 0.0259 0.0659
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0447 0.1139
Echinococcus granulosus intermediate filament protein 0.003 0.0186 0.0183
Loa Loa (eye worm) hypothetical protein 0.0259 0.3286 0.8362
Echinococcus multilocularis musashi 0.003 0.0186 0.0183
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0035 0.0264 0.0929
Mycobacterium tuberculosis Conserved protein 0.0035 0.0259 0.0911
Onchocerca volvulus 0.0053 0.0499 0.1865
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0523 0.1332
Loa Loa (eye worm) beta-lactamase 0.0035 0.0259 0.0659
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0114 0.1327 0.3371
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.0259 0.0911
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.0065 0.0219
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0259 0.7609
Schistosoma mansoni inositol monophosphatase 0.004 0.032 0.0317
Mycobacterium tuberculosis Conserved protein 0.0035 0.0259 0.0911
Onchocerca volvulus 0.0154 0.1867 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0259 0.0659
Trichomonas vaginalis inositol monophosphatase, putative 0.004 0.032 1
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0003 0.0008
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0447 0.0444
Loa Loa (eye worm) hypothetical protein 0.0035 0.0259 0.0659
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.0766 0.1942
Leishmania major 0.0306 0.3929 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0065 0.0062
Onchocerca volvulus 0.0035 0.0259 0.0435
Loa Loa (eye worm) intermediate filament protein 0.003 0.0186 0.0473
Echinococcus granulosus GPCR family 2 0.0017 0.0019 0.0016
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0447 0.1139
Schistosoma mansoni inositol monophosphatase 0.004 0.032 0.0317
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0065 0.0157
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0447 0.0444
Schistosoma mansoni survival motor neuron protein 0.0053 0.0499 0.0496
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.004 0.032 0.0807
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0019 0.0048
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.032 1
Echinococcus multilocularis inositol monophosphatase 1 0.004 0.032 0.0317
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0065 0.2408
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0306 0.3929 0.3927
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0065 0.0157
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0065 0.0165
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0306 0.3929 0.3927
Entamoeba histolytica myo-inositol monophosphatase, putative 0.004 0.032 0.3642
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0072 0.0766 1
Loa Loa (eye worm) hypothetical protein 0.0154 0.1867 0.4751
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0259 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.004 0.032 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0072 0.0766 0.0763
Schistosoma mansoni hypothetical protein 0.0017 0.0019 0.0016

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antimalarial activity against multidrug-resistant Plasmodium falciparum K1 by microculture radioisotope technique ChEMBL. 18171023
Activity (functional) Antimycobacterial activity against Mycobacterium tuberculosis H37Ra by Alamar blue assay ChEMBL. 18171023
Activity (functional) 0 Antimalarial activity against multidrug-resistant Plasmodium falciparum K1 by microculture radioisotope technique ChEMBL. 18171023
Activity (functional) 0 Antimycobacterial activity against Mycobacterium tuberculosis H37Ra by Alamar blue assay ChEMBL. 18171023
Activity (functional) 0 Cytotoxicity against human KB cells ChEMBL. 18171023
Activity (functional) 0 Cytotoxicity against human BC cells ChEMBL. 18171023
Activity (functional) 0 Cytotoxicity against human NCI-H187 cells ChEMBL. 18171023

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.