Detailed information for compound 52560

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 742.985 | Formula: C48H58N2O5
  • H donors: 3 H acceptors: 4 LogP: 7.68 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(NCc1ccccc1)C/C=C/[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CCC1[C@]2(C)c2n3[C@@H](C(=C)C)C(=O)c4c3c(c2C1)cc1c4[C@@H](O)C2C1=CC(OC2(C)C)(C)C)C
  • InChi: 1S/C48H58N2O5/c1-26(2)39-42(54)37-36-29(32-24-44(3,4)55-45(5,6)38(32)41(36)53)23-30-31-22-28-17-18-33-46(7,20-13-16-35(52)49-25-27-14-11-10-12-15-27)34(51)19-21-47(33,8)48(28,9)43(31)50(39)40(30)37/h10-15,20,23-24,28,33-34,38-39,41,51,53H,1,16-19,21-22,25H2,2-9H3,(H,49,52)/b20-13+/t28?,33-,34-,38?,39-,41+,46-,47-,48+/m0/s1
  • InChiKey: DZZFECWWEATTLL-PIKIESFDSA-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
Onchocerca volvulus 0.0051 0.007 0.091
Brugia malayi latrophilin 2 splice variant baaae 0.0073 0.0122 0.0122
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0091 0.0161 0.0161
Mycobacterium ulcerans hydrolase 0.0062 0.0095 0.0095
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0034 0.0031 0.008
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0132 0.0257 0.0662
Brugia malayi hypothetical protein 0.0091 0.0161 0.0161
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.1709 0.3876 1
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0043 0.0043
Brugia malayi beta-lactamase 0.0039 0.0043 0.0043
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.0043 0.0111
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0043 0.0051 0.0051
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0027 0.0027
Loa Loa (eye worm) hypothetical protein 0.01 0.0183 0.2683
Schistosoma mansoni hypothetical protein 0.0034 0.0031 0.0031
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.1709 0.3876 1
Schistosoma mansoni dihydroorotate dehydrogenase 0.4375 1 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0031 0.0023 0.006
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0108 0.02 0.02
Trichomonas vaginalis glucosylceramidase, putative 0.0195 0.04 0.1033
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0034 0.0031 0.008
Loa Loa (eye worm) hypothetical protein 0.0048 0.0063 0.0924
Trypanosoma brucei hypothetical protein, conserved 0.0039 0.0043 0.0043
Trichomonas vaginalis glucosylceramidase, putative 0.0282 0.06 0.1548
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0108 0.02 0.2936
Toxoplasma gondii histone lysine methyltransferase SET1 0.0059 0.0089 0.0089
Trichomonas vaginalis glucosylceramidase, putative 0.0195 0.04 0.1033
Loa Loa (eye worm) matrix metalloproteinase 0.0051 0.007 0.1023
Brugia malayi Matrixin family protein 0.0051 0.007 0.007
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.4375 1 1
Schistosoma mansoni hypothetical protein 0.0072 0.0118 0.0118
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0185 0.0377 0.0973
Onchocerca volvulus Matrilysin homolog 0.0051 0.007 0.091
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0039 0.0043 0.0043
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0027 0.0027
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.4375 1 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0043 0.0111
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0027 0.0027
Loa Loa (eye worm) hypothetical protein 0.0317 0.068 1
Mycobacterium tuberculosis Conserved protein 0.0039 0.0043 0.0043
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0069 0.0112 0.164
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0039 0.0043 0.0043
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0282 0.06 0.8819
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0132 0.0257 0.0257
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0043 0.0051 0.0051
Echinococcus granulosus adam 0.0091 0.0161 0.0416
Brugia malayi beta-lactamase family protein 0.0039 0.0043 0.0043
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0039 0.0043 0.0043
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0039 0.0043 0.0043
Loa Loa (eye worm) TAR-binding protein 0.0069 0.0112 0.164
Echinococcus granulosus cpg binding protein 0.0032 0.0027 0.007
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.4375 1 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.007 0.1023
Trichomonas vaginalis glucosylceramidase, putative 0.0185 0.0377 0.0974
Loa Loa (eye worm) reprolysin 0.0043 0.0051 0.0756
Loa Loa (eye worm) hypothetical protein 0.0043 0.0051 0.0756
Trichomonas vaginalis esterase, putative 0.0039 0.0043 0.0111
Plasmodium falciparum dihydroorotate dehydrogenase 0.4375 1 1
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0051 0.007 0.007
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0112 0.0112
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.1709 0.3876 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.0095 0.1397
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0132 0.0257 0.0662
Mycobacterium tuberculosis Probable hydrolase 0.0039 0.0043 0.0043
Schistosoma mansoni hypothetical protein 0.0034 0.0031 0.0031
Loa Loa (eye worm) hypothetical protein 0.0043 0.0051 0.0756
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0027 0.0071
Loa Loa (eye worm) matrixin family protein 0.0123 0.0235 0.3456
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0043 0.0043
Loa Loa (eye worm) RNA binding protein 0.0069 0.0112 0.164
Echinococcus granulosus GPCR family 2 0.0034 0.0031 0.008
Schistosoma mansoni ADAMTS14 peptidase (M12 family) 0.0043 0.0051 0.0051
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.4375 1 1
Brugia malayi Zinc finger, C2H2 type family protein 0.1709 0.3876 0.3876
Trichomonas vaginalis glucosylceramidase, putative 0.0282 0.06 0.1548
Brugia malayi RNA recognition motif domain containing protein 0.0069 0.0112 0.0112
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.1709 0.3876 0.3876
Echinococcus granulosus dnaJ subfamily B 0.0436 0.0954 0.246
Onchocerca volvulus 0.0032 0.0027 0.0084
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0062 0.0095 0.0095
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.4375 1 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.0027 0.0071
Mycobacterium ulcerans esterase/lipase LipP 0.0039 0.0043 0.0043
Trichomonas vaginalis set domain proteins, putative 0.0253 0.0534 0.1378
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0034 0.0031 0.008
Brugia malayi Pre-SET motif family protein 0.0032 0.0027 0.0027
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0027 0.0027
Loa Loa (eye worm) hypothetical protein 0.0032 0.0027 0.0403
Schistosoma mansoni cpg binding protein 0.0031 0.0023 0.0023
Plasmodium vivax hypothetical protein, conserved 0.0039 0.0043 0.0043
Trichomonas vaginalis glucosylceramidase, putative 0.0185 0.0377 0.0974
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.0043 0.0633
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.0043 0.0111
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0066 0.0105 0.0105
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0043 0.0043
Mycobacterium ulcerans beta-lactamase 0.0039 0.0043 0.0043
Echinococcus multilocularis cpg binding protein 0.0032 0.0027 0.007
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0063 0.0097 0.0097
Schistosoma mansoni cpg binding protein 0.0032 0.0027 0.0027
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.1709 0.3876 1
Loa Loa (eye worm) metalloprotease 0.0043 0.0051 0.0756
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.1709 0.3876 1
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0043 0.0111
Loa Loa (eye worm) hypothetical protein 0.0039 0.0043 0.0633
Echinococcus granulosus tar DNA binding protein 0.0069 0.0112 0.0288
Brugia malayi Matrixin family protein 0.0123 0.0235 0.0235
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.4375 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0031 0.0455
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0063 0.0097 0.0249
Brugia malayi TAR-binding protein 0.0069 0.0112 0.0112
Brugia malayi ADAMTS-like protease 0.0097 0.0176 0.0176
Loa Loa (eye worm) beta-lactamase 0.0039 0.0043 0.0633
Brugia malayi ADAM-TS Spacer 1 family protein 0.0317 0.068 0.068
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.1709 0.3876 1
Loa Loa (eye worm) angiogenesis inhibito 0.0049 0.0066 0.0971
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0282 0.06 0.06
Brugia malayi angiogenesis inhibito 0.0097 0.0176 0.0176
Echinococcus multilocularis GPCR, family 2 0.0034 0.0031 0.008
Brugia malayi Latrophilin receptor protein 2 0.0034 0.0031 0.0031
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0043 0.0111
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.4375 1 1
Onchocerca volvulus 0.0039 0.0043 0.0391
Loa Loa (eye worm) hypothetical protein 0.0039 0.0043 0.0633
Schistosoma mansoni hypothetical protein 0.0034 0.0031 0.0031
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.4375 1 1
Loa Loa (eye worm) hypothetical protein 0.0091 0.0161 0.2373
Echinococcus multilocularis adam 0.0091 0.0161 0.0416
Mycobacterium tuberculosis Conserved protein 0.0039 0.0043 0.0043
Plasmodium vivax SET domain protein, putative 0.0032 0.0027 0.0027
Brugia malayi beta-lactamase family protein 0.0039 0.0043 0.0043
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0108 0.02 0.2936
Brugia malayi Pre-SET motif family protein 0.0222 0.0464 0.0464
Trichomonas vaginalis glucosylceramidase, putative 0.0185 0.0377 0.0974
Loa Loa (eye worm) hypothetical protein 0.0039 0.0043 0.0633
Loa Loa (eye worm) matrixin family protein 0.0113 0.0212 0.3113
Onchocerca volvulus Glucosylceramidase homolog 0.0185 0.0377 0.6937
Brugia malayi Reprolysin 0.0043 0.0051 0.0051
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0063 0.0097 0.0249
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.0043 0.0043
Trichomonas vaginalis glucosylceramidase, putative 0.0282 0.06 0.1548
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.0031 0.0031
Mycobacterium tuberculosis Probable lipase LipD 0.0039 0.0043 0.0043
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.4375 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0185 0.0377 0.0974
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0043 0.0111
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0063 0.0097 0.0097
Onchocerca volvulus Matrilysin homolog 0.0113 0.0212 0.3693
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0063 0.0097 0.0097
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.0031 0.0455
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.1709 0.3876 1
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0112 0.0112
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0063 0.0097 0.0097
Schistosoma mansoni hypothetical protein 0.0436 0.0954 0.0954
Brugia malayi Matrixin family protein 0.0051 0.007 0.007
Brugia malayi Calcitonin receptor-like protein seb-1 0.0108 0.02 0.02
Mycobacterium ulcerans lipase LipD 0.0039 0.0043 0.0043
Loa Loa (eye worm) hypothetical protein 0.0073 0.0122 0.1788
Loa Loa (eye worm) hypothetical protein 0.0051 0.007 0.1023
Brugia malayi Hemopexin family protein 0.0072 0.0118 0.0118
Onchocerca volvulus 0.0253 0.0534 1
Trichomonas vaginalis glucosylceramidase, putative 0.0185 0.0377 0.0974
Echinococcus multilocularis subfamily M12B unassigned peptidase 0.0043 0.0051 0.0133
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.4375 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0017 0.0248
Schistosoma mansoni hypothetical protein 0.0034 0.0031 0.0031
Onchocerca volvulus 0.0039 0.0043 0.0391
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0058 0.0087 0.1278
Trichomonas vaginalis glucosylceramidase, putative 0.0185 0.0377 0.0974
Mycobacterium tuberculosis Probable esterase LipL 0.0039 0.0043 0.0043
Loa Loa (eye worm) hypothetical protein 0.0039 0.0043 0.0633
Brugia malayi RNA binding protein 0.0069 0.0112 0.0112
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0027 0.0071
Onchocerca volvulus 0.0039 0.0043 0.0391
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0028 0.0017 0.0017
Leishmania major dihydroorotate dehydrogenase 0.4375 1 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.0027 0.0027
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0112 0.0112
Brugia malayi CXXC zinc finger family protein 0.0031 0.0023 0.0023
Loa Loa (eye worm) CXXC zinc finger family protein 0.0031 0.0023 0.034
Mycobacterium tuberculosis Probable lipase LipE 0.0039 0.0043 0.0043
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0043 0.0043
Trichomonas vaginalis glucosylceramidase, putative 0.0282 0.06 0.1548
Loa Loa (eye worm) hypothetical protein 0.0051 0.007 0.1023
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0222 0.0464 0.6814
Brugia malayi metalloprotease 0.0043 0.0051 0.0051
Mycobacterium leprae PROBABLE HYDROLASE 0.0062 0.0095 0.0052
Mycobacterium ulcerans hypothetical protein 0.0039 0.0043 0.0043
Echinococcus multilocularis tar DNA binding protein 0.0069 0.0112 0.0288
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0062 0.0095 0.0095
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0251 0.0529 0.0529
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.1709 0.3876 1
Brugia malayi Matrixin family protein 0.0051 0.007 0.007
Trichomonas vaginalis glucosylceramidase, putative 0.0282 0.06 0.1548
Leishmania major hypothetical protein, conserved 0.0039 0.0043 0.0043
Loa Loa (eye worm) hypothetical protein 0.0039 0.0043 0.0633
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0034 0.0031 0.008
Mycobacterium tuberculosis Conserved protein 0.0039 0.0043 0.0043
Onchocerca volvulus 0.0072 0.0118 0.1865
Loa Loa (eye worm) hypothetical protein 0.0039 0.0043 0.0633
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0043 0.0111
Trichomonas vaginalis glucosylceramidase, putative 0.0185 0.0377 0.0974
Schistosoma mansoni hypothetical protein 0.0073 0.0122 0.0122
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.1709 0.3876 1
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0063 0.0097 0.0097
Onchocerca volvulus Matrix metalloproteinase homolog 0.0113 0.0212 0.3693
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0063 0.0097 0.0097
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.1709 0.3876 1
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0185 0.0377 0.0973
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0112 0.0112
Trichomonas vaginalis glucosylceramidase, putative 0.0282 0.06 0.1548
Echinococcus granulosus subfamily M12B unassigned peptidase 0.0043 0.0051 0.0133
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.4375 1 1
Echinococcus multilocularis dnaJ subfamily B 0.0436 0.0954 0.246
Brugia malayi Matrixin family protein 0.0051 0.007 0.007
Onchocerca volvulus Papilin homolog 0.01 0.0183 0.3121
Toxoplasma gondii ABC1 family protein 0.0039 0.0043 0.0043
Schistosoma mansoni cpg binding protein 0.0032 0.0027 0.0027
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.1709 0.3876 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 10 p.p.m. In vitro flea activity using a membrane feeding assay wherein adult fleas ingest drug-treated bovine blood ChEMBL. 12467636

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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