Detailed information for compound 980298

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 464.51 | Formula: C26H28N2O6
  • H donors: 1 H acceptors: 5 LogP: 5.45 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(OC(=O)OCC(C(C(=O)O)Oc1nc(C)cc(n1)C)(c1ccccc1)c1ccccc1)C
  • InChi: 1S/C26H28N2O6/c1-17(2)33-25(31)32-16-26(20-11-7-5-8-12-20,21-13-9-6-10-14-21)22(23(29)30)34-24-27-18(3)15-19(4)28-24/h5-15,17,22H,16H2,1-4H3,(H,29,30)
  • InChiKey: WDEOMRXYFYNLMF-UHFFFAOYSA-N  

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) hypothetical protein 0.0217 0.8173 0.8173
Onchocerca volvulus 0.0029 0.0626 0.0191
Trypanosoma brucei hypothetical protein, conserved 0.0031 0.069 1
Brugia malayi RNA recognition motif domain containing protein 0.0054 0.1627 0.1908
Trichomonas vaginalis Importin beta-1 subunit, putative 0.002 0.0258 0.021
Mycobacterium tuberculosis Probable gamma-glutamyltranspeptidase precursor GgtB (gamma-glutamyltransferase) (glutamyl transpeptidase) 0.0146 0.531 0.72
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0017 0.0142 0.0055
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0031 0.069 0.0814
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0017 0.0142 0.0698
Echinococcus multilocularis importin subunit beta 1 0.0025 0.0445 0.0424
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0054 0.1627 0.1627
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0033 0.0795 0.0776
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0018 0.0184 0.1404
Schistosoma mansoni lamin 0.0029 0.0626 0.0531
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.0626 0.0671
Schistosoma mansoni transcription factor LCR-F1 0.0033 0.0795 0.0701
Leishmania major hypothetical protein, conserved 0.0031 0.069 1
Echinococcus granulosus lamin dm0 0.0029 0.0626 0.0606
Trichomonas vaginalis ran, putative 0.0018 0.0184 0.0111
Brugia malayi hypothetical protein 0.0033 0.0795 0.088
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0016 0.0101 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0031 0.069 0.0789
Mycobacterium ulcerans bifunctional acylase, GgtA 0.0071 0.232 1
Schistosoma mansoni ran 0.0018 0.0184 0.0084
Echinococcus granulosus histone lysine methyltransferase setb 0.0025 0.0479 0.0459
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0025 0.0479 0.0382
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0025 0.0479 0.0382
Trichomonas vaginalis D-aminoacylase, putative 0.0031 0.069 0.0789
Trichomonas vaginalis esterase, putative 0.0031 0.069 0.0789
Brugia malayi beta-lactamase 0.0031 0.069 0.075
Brugia malayi RNA, U transporter 1 0.007 0.2265 0.2697
Echinococcus granulosus Aryl hydrocarbon receptor nuclear 0.0018 0.0165 0.0144
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0033 0.0795 0.0776
Echinococcus multilocularis lamin 0.0029 0.0626 0.0606
Mycobacterium tuberculosis Probable lipase LipE 0.0031 0.069 0.0814
Echinococcus multilocularis musashi 0.0029 0.0626 0.0606
Loa Loa (eye worm) hypothetical protein 0.0031 0.069 0.069
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0083 0.0083
Loa Loa (eye worm) hypothetical protein 0.0014 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0141 0.5129 0.5129
Plasmodium vivax importin-beta 2, putative 0.0025 0.0445 0.5831
Trichomonas vaginalis guanylate cyclase, putative 0.0017 0.0142 0.0055
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0017 0.0142 0.0698
Echinococcus granulosus tar DNA binding protein 0.0054 0.1627 0.1609
Schistosoma mansoni hypothetical protein 0.0033 0.0795 0.0701
Loa Loa (eye worm) RNA binding protein 0.0054 0.1627 0.1627
Onchocerca volvulus 0.0217 0.8173 1
Trichomonas vaginalis soluble guanylate cyclase gcy, putative 0.0017 0.0142 0.0055
Trypanosoma cruzi hypothetical protein, conserved 0.0031 0.069 1
Trichomonas vaginalis conserved hypothetical protein 0.0017 0.0142 0.0055
Mycobacterium tuberculosis Conserved protein 0.0031 0.069 0.0814
Trichomonas vaginalis set domain proteins, putative 0.0202 0.757 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0025 0.0479 0.0459
Echinococcus multilocularis Aryl hydrocarbon receptor nuclear 0.0018 0.0165 0.0144
Brugia malayi RNA binding protein 0.0054 0.1627 0.1908
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0018 0.0184 0.1404
Loa Loa (eye worm) hypothetical protein 0.0217 0.8173 0.8173
Loa Loa (eye worm) hypothetical protein 0.0029 0.0626 0.0626
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0018 0.0184 1
Schistosoma mansoni single-minded 0.0066 0.2094 0.2013
Loa Loa (eye worm) hypothetical protein 0.0031 0.069 0.069
Trichomonas vaginalis Importin beta-1 subunit, putative 0.002 0.0258 0.021
Loa Loa (eye worm) hypothetical protein 0.0031 0.069 0.069
Mycobacterium tuberculosis Conserved protein 0.0031 0.069 0.0814
Brugia malayi Gamma-glutamyltranspeptidase family protein 0.0071 0.232 0.2764
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0031 0.069 0.0814
Echinococcus granulosus intermediate filament protein 0.0029 0.0626 0.0606
Brugia malayi beta-lactamase family protein 0.0031 0.069 0.075
Toxoplasma gondii HEAT repeat-containing protein 0.0025 0.0445 0.5831
Entamoeba histolytica hypothetical protein 0.0033 0.0795 1
Loa Loa (eye worm) hypothetical protein 0.0154 0.564 0.564
Loa Loa (eye worm) hypothetical protein 0.0025 0.0479 0.0479
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0025 0.0442 0.0421
Echinococcus granulosus beta LACTamase domain containing family member 0.0031 0.069 0.067
Trichomonas vaginalis conserved hypothetical protein 0.0017 0.0142 0.0055
Schistosoma mansoni tar DNA-binding protein 0.0054 0.1627 0.1541
Loa Loa (eye worm) hypothetical protein 0.0017 0.0142 0.0142
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0018 0.0165 0.0165
Onchocerca volvulus 0.0031 0.069 0.0274
Brugia malayi Pre-SET motif family protein 0.0025 0.0479 0.049
Toxoplasma gondii ABC1 family protein 0.0031 0.069 1
Onchocerca volvulus 0.0031 0.069 0.0274
Loa Loa (eye worm) hypothetical protein 0.0029 0.0605 0.0605
Loa Loa (eye worm) gamma-glutamyl transpeptidase 0.0217 0.8173 0.8173
Entamoeba histolytica hypothetical protein 0.0033 0.0795 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1441 0.1353
Loa Loa (eye worm) hypothetical protein 0.0025 0.0445 0.0445
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0017 0.0142 0.0698
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0018 0.0184 0.0163
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0018 0.0184 0.1404
Entamoeba histolytica Ran family GTPase 0.0018 0.0184 0.1191
Trichomonas vaginalis conserved hypothetical protein 0.0017 0.0142 0.0055
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0025 0.0479 0.0459
Mycobacterium tuberculosis Conserved protein 0.0031 0.069 0.0814
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0018 0.0184 0.1404
Mycobacterium ulcerans esterase/lipase LipP 0.0031 0.069 0.2655
Echinococcus granulosus gamma glutamyltransferase 1 0.0217 0.8173 0.8169
Loa Loa (eye worm) hypothetical protein 0.0031 0.069 0.069
Loa Loa (eye worm) beta-lactamase 0.0031 0.069 0.069
Trichomonas vaginalis guanylate cyclase, putative 0.0017 0.0142 0.0055
Leishmania major GTP-binding protein, putative 0.0018 0.0184 0.1404
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1441 0.1353
Trichomonas vaginalis adenylate cyclase, type VII, putative 0.0017 0.0142 0.0055
Onchocerca volvulus 0.0141 0.5129 0.6044
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0031 0.069 0.0814
Mycobacterium tuberculosis Probable esterase LipL 0.0031 0.069 0.0814
Plasmodium vivax hypothetical protein, conserved 0.0031 0.069 1
Brugia malayi N-terminal motif family protein 0.0154 0.564 0.6869
Echinococcus multilocularis 0.0217 0.8173 0.8169
Onchocerca volvulus 0.0031 0.069 0.0274
Mycobacterium tuberculosis Probable lipase LipD 0.0031 0.069 0.0814
Echinococcus multilocularis gamma glutamyltransferase 1 0.0217 0.8173 0.8169
Onchocerca volvulus 0.0029 0.0626 0.0191
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0031 0.069 0.0595
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0016 0.0101 0.008
Echinococcus granulosus importin subunit beta 1 0.0025 0.0445 0.0424
Onchocerca volvulus 0.0202 0.757 0.9217
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0017 0.0142 0.0055
Echinococcus granulosus single minded 2 0.0049 0.1409 0.139
Trichomonas vaginalis importin beta-1, putative 0.002 0.0258 0.021
Echinococcus granulosus gamma glutamyltranspeptidase 1 0.0217 0.8173 0.8169
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0263 1 1
Loa Loa (eye worm) hypothetical protein 0.0217 0.8173 0.8173
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0031 0.069 0.075
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0025 0.0479 0.0382
Trichomonas vaginalis adenylate cyclase, putative 0.0017 0.0142 0.0055
Trichomonas vaginalis penicillin-binding protein, putative 0.0031 0.069 0.0789
Trypanosoma cruzi importin beta-1 subunit, putative 0.002 0.0258 0.266
Echinococcus multilocularis aryl hydrocarbon receptor 0.0142 0.5152 0.5142
Mycobacterium ulcerans putative regulatory protein 0.0049 0.1409 0.5893
Trypanosoma brucei importin beta-1 subunit, putative 0.0025 0.0445 0.5831
Schistosoma mansoni tar DNA-binding protein 0.0054 0.1627 0.1541
Schistosoma mansoni hypothetical protein 0.0157 0.576 0.5717
Brugia malayi aryl hydrocarbon receptor AHR-1 0.0124 0.4444 0.5391
Mycobacterium ulcerans lipase LipD 0.0031 0.069 0.2655
Echinococcus multilocularis snurportin 1 0.0263 1 1
Trichomonas vaginalis D-aminoacylase, putative 0.0031 0.069 0.0789
Schistosoma mansoni tar DNA-binding protein 0.0054 0.1627 0.1541
Loa Loa (eye worm) hypothetical protein 0.0124 0.4444 0.4444
Onchocerca volvulus 0.0217 0.8173 1
Echinococcus multilocularis transfer RNA-Lys 0.0049 0.1409 0.139
Mycobacterium tuberculosis Probable hydrolase 0.0031 0.069 0.0814
Schistosoma mansoni ran 0.0018 0.0184 0.0084
Brugia malayi Gamma-glutamyltranspeptidase family protein 0.0217 0.8173 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0154 0.564 0.6708
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0017 0.0142 0.5
Brugia malayi intermediate filament protein 0.0029 0.0626 0.0671
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0196 0.7335 1
Entamoeba histolytica hypothetical protein 0.002 0.0258 0.2257
Brugia malayi Pre-SET motif family protein 0.0178 0.6585 0.8037
Trichomonas vaginalis penicillin-binding protein, putative 0.0031 0.069 0.0789
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0025 0.0479 0.0382
Schistosoma mansoni lamin 0.0029 0.0626 0.0531
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0031 0.069 0.2655
Echinococcus multilocularis tar DNA binding protein 0.0054 0.1627 0.1609
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0017 0.0142 0.0698
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0017 0.0142 0.0055
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0016 0.0101 0.008
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0018 0.0184 0.1404
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0031 0.069 0.0595
Mycobacterium ulcerans hypothetical protein 0.0031 0.069 0.2655
Leishmania major protein kinase, putative 0.002 0.0276 0.2964
Schistosoma mansoni hypothetical protein 0.0157 0.576 0.5717
Echinococcus granulosus GTP binding nuclear protein Ran 0.0018 0.0184 0.0163
Trypanosoma brucei importin beta-1 subunit, putative 0.0025 0.0445 0.5831
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0025 0.0479 0.6422
Treponema pallidum exodeoxyribonuclease (exoA) 0.0016 0.0101 0.5
Schistosoma mansoni tar DNA-binding protein 0.0054 0.1627 0.1541
Leishmania major protein kinase, putative 0.0017 0.0142 0.0698
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0017 0.0142 0.0698
Loa Loa (eye worm) hypothetical protein 0.0031 0.069 0.069
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1441 0.1422
Mycobacterium ulcerans beta-lactamase 0.0031 0.069 0.2655
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1441 0.1422
Brugia malayi hypothetical protein 0.0017 0.0142 0.0073
Brugia malayi bHLH-PAS transcription factor 0.0049 0.1409 0.1638
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1441 0.1353
Schistosoma mansoni gamma-glutamyltransferase-like protein 3 (T03 family) 0.0217 0.8173 0.8154
Echinococcus multilocularis lamin dm0 0.0029 0.0626 0.0606
Schistosoma mansoni intermediate filament proteins 0.0029 0.0626 0.0531
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0018 0.0184 0.0124
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0626 0.0626
Brugia malayi Importin beta-1 subunit 0.0025 0.0445 0.0446
Schistosoma mansoni hypothetical protein 0.0263 1 1
Schistosoma mansoni importin beta-1 0.0025 0.0445 0.0347
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1441 0.1422
Echinococcus granulosus lamin 0.0029 0.0626 0.0606
Brugia malayi PAS domain containing protein 0.0066 0.2094 0.2485
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0178 0.6585 0.6585
Echinococcus granulosus geminin 0.0157 0.576 0.5751
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0016 0.0101 0.0101
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.1441 0.1678
Mycobacterium tuberculosis Probable bifunctional acylase GgtA: cephalosporin acylase (GL-7ACA acylase) + gamma-glutamyltranspeptidase (GGT) 0.0071 0.232 0.3067
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.1441 0.1441
Schistosoma mansoni aryl hydrocarbon receptor 0.0191 0.7104 0.7074
Brugia malayi exodeoxyribonuclease III family protein 0.0016 0.0101 0.0022
Plasmodium vivax SET domain protein, putative 0.0025 0.0479 0.6422
Loa Loa (eye worm) TAR-binding protein 0.0054 0.1627 0.1627
Leishmania major importin beta-1 subunit, putative 0.002 0.0258 0.266
Schistosoma mansoni tar DNA-binding protein 0.0054 0.1627 0.1541
Onchocerca volvulus 0.0049 0.1431 0.1237
Echinococcus multilocularis geminin 0.0157 0.576 0.5751
Brugia malayi TAR-binding protein 0.0054 0.1627 0.1908
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0017 0.0142 0.0698
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0018 0.0184 0.0184
Entamoeba histolytica hypothetical protein 0.0033 0.0795 1
Trypanosoma cruzi hypothetical protein, conserved 0.0031 0.069 1
Brugia malayi beta-lactamase family protein 0.0031 0.069 0.075
Loa Loa (eye worm) hypothetical protein 0.0031 0.069 0.069
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0018 0.0184 0.2408
Mycobacterium leprae conserved hypothetical protein 0.0031 0.069 1
Echinococcus granulosus aryl hydrocarbon receptor 0.0142 0.5152 0.5142
Mycobacterium leprae Probable lipase LipE 0.0031 0.069 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0031 0.069 0.067
Loa Loa (eye worm) hypothetical protein 0.0125 0.4467 0.4467
Plasmodium falciparum importin beta, putative 0.0025 0.0445 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0031 0.069 0.069
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1441 0.1422
Entamoeba histolytica hypothetical protein 0.0033 0.0795 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0626 0.0626
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0017 0.0142 0.0698

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 22.02 % Inhibition of endothelin A receptor in New Zealand white rabbit aortic rings assessed as inhibition of endothelin-1-induced vascular contraction at 10'-6 M ChEMBL. 21652209

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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