Detailed information for compound 405743

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1328.51 | Formula: C65H93N13O17
  • H donors: 6 H acceptors: 13 LogP: 3.22 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC(COc1cc(C(=O)NC2C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C(=O)C3N(C(=O)[C@@H](NC2=O)C(C)C)CCC3)C)c2c(c1C)oc1c(n2)c(C(=O)NC2C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C(=O)C3N(C(=O)[C@@H](NC2=O)C(C)C)CCC3)C)c(c(=O)c1C)N)N
  • InChi: 1S/C65H93N13O17/c1-28(2)45-62(88)77-22-18-20-38(77)60(86)73(14)25-41(79)75(16)51(30(5)6)64(90)93-35(12)47(58(84)69-45)71-56(82)37-24-40(92-27-32(9)66)33(10)54-49(37)68-50-43(44(67)53(81)34(11)55(50)95-54)57(83)72-48-36(13)94-65(91)52(31(7)8)76(17)42(80)26-74(15)61(87)39-21-19-23-78(39)63(89)46(29(3)4)70-59(48)85/h24,28-32,35-36,38-39,45-48,51-52H,18-23,25-27,66-67H2,1-17H3,(H,69,84)(H,70,85)(H,71,82)(H,72,83)/t32?,35?,36?,38?,39?,45-,46-,47?,48?,51?,52?/m0/s1
  • InChiKey: UUMJPXRSMMTTEI-KMMRLLRLSA-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 jumonji domain containing protein 0.0324 0.095 0.095
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0979 0.2986 0.2986
Echinococcus granulosus geminin 0.0101 0.0256 0.0256
Brugia malayi AF-10 protein 0.0076 0.018 0.0602
Echinococcus granulosus peregrin 0.0233 0.0667 0.0667
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.002 0.0007 0.5
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0979 0.2986 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0233 0.0667 1
Onchocerca volvulus Alhambra homolog 0.0233 0.0667 0.2233
Brugia malayi 6-phosphofructokinase 0.0064 0.0142 0.0477
Echinococcus multilocularis mitogen activated protein kinase 0.0055 0.0116 0.0116
Loa Loa (eye worm) 6-phosphofructokinase 0.0064 0.0142 0.0477
Schistosoma mansoni inhibitor of apoptosis protein 0.0979 0.2986 0.2986
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0077 0.0182 0.0182
Echinococcus granulosus jumonji domain containing 1A 0.0075 0.0177 0.0177
Loa Loa (eye worm) hypothetical protein 0.0075 0.0177 0.0593
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0075 0.0177 0.2654
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0763 0.2312 0.2312
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0055 0.0116 0.0109
Schistosoma mansoni 6-phosphofructokinase 0.0064 0.0142 0.0142
Echinococcus granulosus lysine specific demethylase 6a 0.0075 0.0177 0.0177
Loa Loa (eye worm) DEAH box polypeptide 35 0.0035 0.0054 0.018
Echinococcus granulosus ribonuclease H1 0.002 0.0007 0.0007
Schistosoma mansoni hypothetical protein 0.0021 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.0979 0.2986 1
Schistosoma mansoni phosphoglucomutase 0.002 0.0007 0.0007
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0075 0.0177 0.0177
Plasmodium vivax hypothetical protein, conserved 0.0076 0.018 0.2698
Echinococcus granulosus phd:f box containing protein 0.0075 0.0177 0.0177
Trichomonas vaginalis phosphofructokinase, putative 0.0064 0.0142 0.0135
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0055 0.0116 0.1734
Toxoplasma gondii histone lysine demethylase JMJD6a 0.0075 0.0177 0.2654
Brugia malayi jmjC domain containing protein 0.0075 0.0177 0.0593
Echinococcus multilocularis cpg binding protein 0.0024 0.0017 0.0017
Brugia malayi phosphofructokinase 0.0064 0.0142 0.0477
Schistosoma mansoni serine/threonine protein kinase 0.0055 0.0116 0.0116
Loa Loa (eye worm) cytochrome P450 family protein 0.0045 0.0082 0.0275
Onchocerca volvulus Ribonuclease H1 homolog 0.002 0.0007 0.0024
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.3238 1 1
Plasmodium falciparum JmjC domain-containing protein, putative 0.0075 0.0177 0.0903
Schistosoma mansoni phosphatidylserine receptor 0.0075 0.0177 0.0177
Trichomonas vaginalis set domain proteins, putative 0.0144 0.0392 0.0385
Schistosoma mansoni cpg binding protein 0.0024 0.0017 0.0017
Toxoplasma gondii ribonuclease HI protein 0.002 0.0007 0.0105
Loa Loa (eye worm) hypothetical protein 0.0075 0.0177 0.0593
Echinococcus multilocularis jumonji domain containing protein 0.0324 0.095 0.095
Schistosoma mansoni hypothetical protein 0.0076 0.018 0.018
Trypanosoma brucei protein kinase, putative 0.0055 0.0116 0.0109
Leishmania major ATP-dependent phosphofructokinase 0.0064 0.0142 0.0135
Leishmania major hypothetical protein, conserved 0.0075 0.0177 0.017
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0055 0.0116 0.0387
Loa Loa (eye worm) CXXC zinc finger family protein 0.0024 0.0017 0.0056
Brugia malayi jmjC domain containing protein 0.0075 0.0177 0.0593
Brugia malayi latrophilin 2 splice variant baaae 0.0021 0.0008 0.0027
Echinococcus multilocularis PHD finger protein rhinoceros 0.0233 0.0667 0.0667
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0064 0.0142 0.0135
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.0116 0.0109
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0064 0.0142 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.003 0.0038 0.0127
Echinococcus multilocularis muscleblind protein 1 0.0091 0.0226 0.0226
Schistosoma mansoni jumonji/arid domain-containing protein 0.0282 0.0819 0.0819
Plasmodium falciparum conserved Plasmodium membrane protein, unknown function 0.0076 0.018 0.0958
Brugia malayi PHD-finger family protein 0.0233 0.0667 0.2233
Loa Loa (eye worm) pigment dispersing factor receptor c 0.003 0.0038 0.0127
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0064 0.0142 0.0135
Schistosoma mansoni cpg binding protein 0.0024 0.0017 0.0017
Echinococcus multilocularis inhibitor of apoptosis protein 0.0979 0.2986 0.2986
Brugia malayi jmjC domain containing protein 0.0075 0.0177 0.0593
Onchocerca volvulus 0.0024 0.0017 0.0056
Giardia lamblia Rrm3p helicase 0.3238 1 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0075 0.0177 0.0593
Loa Loa (eye worm) hypothetical protein 0.0027 0.0028 0.0092
Toxoplasma gondii hypothetical protein 0.0059 0.0128 0.1924
Brugia malayi F/Y-rich N-terminus family protein 0.0077 0.0182 0.0609
Brugia malayi Bromodomain containing protein 0.0233 0.0667 0.2233
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0979 0.2986 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0055 0.0116 0.0116
Entamoeba histolytica hypothetical protein, conserved 0.3238 1 1
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0064 0.0142 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0282 0.0819 0.0819
Trypanosoma brucei ingi protein (ORF1) 0.0022 0.0012 0.0005
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0064 0.0142 1
Schistosoma mansoni hypothetical protein 0.0101 0.0256 0.0256
Schistosoma mansoni 6-phosphofructokinase 0.0064 0.0142 0.0142
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0979 0.2986 0.2986
Onchocerca volvulus Deterin homolog 0.0979 0.2986 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0111 0.0111
Schistosoma mansoni cpg binding protein 0.0024 0.0017 0.0017
Brugia malayi Disco-interacting protein 2 homolog 0.0027 0.0028 0.0092
Brugia malayi Pre-SET motif family protein 0.0127 0.0337 0.113
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.0116 0.0109
Schistosoma mansoni hypothetical protein 0.0101 0.0256 0.0256
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0111 0.0111
Echinococcus multilocularis muscleblind protein 0.0091 0.0226 0.0226
Brugia malayi Calcitonin receptor-like protein seb-1 0.003 0.0038 0.0127
Onchocerca volvulus 0.0144 0.0392 0.1313
Echinococcus multilocularis JmjC domain containing protein 4 0.0075 0.0177 0.0177
Toxoplasma gondii PHD-finger domain-containing protein 0.0076 0.018 0.2698
Schistosoma mansoni hypothetical protein 0.0979 0.2986 0.2986
Brugia malayi RNase H family protein 0.002 0.0007 0.0024
Brugia malayi RNase H family protein 0.002 0.0007 0.0024
Loa Loa (eye worm) 6-phosphofructokinase 0.0064 0.0142 0.0477
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0055 0.0116 0.0109
Toxoplasma gondii PHD-finger domain-containing protein 0.0233 0.0667 1
Loa Loa (eye worm) phosphofructokinase 0.0064 0.0142 0.0477
Loa Loa (eye worm) hypothetical protein 0.0035 0.0054 0.018
Schistosoma mansoni phosphoglucomutase 0.002 0.0007 0.0007
Trypanosoma brucei unspecified product 0.0022 0.0012 0.0005
Brugia malayi 6-phosphofructokinase 0.0064 0.0142 0.0477
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0075 0.0177 0.017
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0055 0.0116 0.0109
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3238 1 1
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0233 0.0667 0.0667
Brugia malayi jmjC domain containing protein 0.0282 0.0819 0.2743
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0055 0.0116 0.0109
Schistosoma mansoni hypothetical protein 0.0233 0.0667 0.0667
Brugia malayi RNase H family protein 0.002 0.0007 0.0024
Echinococcus multilocularis disco interacting protein 2 0.0027 0.0028 0.0028
Echinococcus multilocularis geminin 0.0101 0.0256 0.0256
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0022 0.0012 0.0005
Toxoplasma gondii WD domain, G-beta repeat-containing protein 0.0076 0.018 0.2698
Trichomonas vaginalis phosphofructokinase, putative 0.0064 0.0142 0.0135
Echinococcus multilocularis peregrin 0.0233 0.0667 0.0667
Trypanosoma brucei RNA helicase, putative 0.0077 0.0182 0.0175
Brugia malayi Muscleblind-like protein 0.0091 0.0226 0.0758
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.3238 1 1
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0075 0.0177 0.0177
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0763 0.2312 0.2312
Schistosoma mansoni jumonji domain containing protein 0.0075 0.0177 0.0177
Schistosoma mansoni jumonji domain containing protein 0.0606 0.1825 0.1825
Plasmodium vivax hypothetical protein, conserved 0.0233 0.0667 1
Brugia malayi PHD-finger family protein 0.0076 0.018 0.0602
Trypanosoma brucei hypothetical protein, conserved 0.0022 0.0012 0.0005
Onchocerca volvulus 0.0979 0.2986 1
Schistosoma mansoni phd/f-box containing protein 0.0075 0.0177 0.0177
Echinococcus granulosus mitogen activated protein kinase 0.0055 0.0116 0.0116
Trichomonas vaginalis phosphofructokinase, putative 0.0064 0.0142 0.0135
Echinococcus granulosus 6 phosphofructokinase 0.0064 0.0142 0.0142
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0055 0.0116 0.0109
Trichomonas vaginalis phosphofructokinase, putative 0.0064 0.0142 0.0135
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.0076 0.018 0.0173
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.0116 0.0109
Schistosoma mansoni disco-interacting protein 2 (dip2) 0.0027 0.0028 0.0028
Trichomonas vaginalis conserved hypothetical protein 0.3238 1 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0075 0.0177 0.0593
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0127 0.0337 0.113
Brugia malayi CXXC zinc finger family protein 0.0024 0.0017 0.0056
Echinococcus granulosus PHD finger protein rhinoceros 0.0233 0.0667 0.0667
Echinococcus multilocularis phd:f box containing protein 0.0075 0.0177 0.0177
Schistosoma mansoni phosphoglucomutase 0.002 0.0007 0.0007
Brugia malayi Probable ATP-dependent helicase DHX35 0.0035 0.0054 0.018
Echinococcus granulosus inhibitor of apoptosis protein 0.0979 0.2986 0.2986
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.0111 0.0111
Brugia malayi jmjC domain containing protein 0.0763 0.2312 0.7744
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.3238 1 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0282 0.0819 0.2743
Echinococcus granulosus lysine specific demethylase 5A 0.0282 0.0819 0.0819
Loa Loa (eye worm) hypothetical protein 0.0233 0.0667 0.2233
Schistosoma mansoni protein phosphatase 2C 0.0075 0.0177 0.0177
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0054 0.0111 0.0373
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0979 0.2986 0.2986
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.3238 1 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0008 0.0027
Loa Loa (eye worm) hypothetical protein 0.0076 0.018 0.0602
Loa Loa (eye worm) jmjC domain-containing protein 0.0481 0.1437 0.4812
Plasmodium falciparum phd finger protein, putative 0.0233 0.0667 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0111 0.0111
Echinococcus granulosus JmjC domain containing protein 4 0.0075 0.0177 0.0177
Loa Loa (eye worm) hypothetical protein 0.003 0.0038 0.0127
Brugia malayi Cytochrome P450 family protein 0.0045 0.0082 0.0275
Echinococcus multilocularis mitogen activated protein kinase 3 0.0055 0.0116 0.0116
Schistosoma mansoni hypothetical protein 0.3238 1 1
Brugia malayi MAP kinase sur-1 0.0055 0.0116 0.0387
Echinococcus multilocularis ribonuclease H1 0.002 0.0007 0.0007
Loa Loa (eye worm) hypothetical protein 0.0399 0.1183 0.3963
Brugia malayi jmjC domain containing protein 0.0075 0.0177 0.0593
Onchocerca volvulus 0.0027 0.0028 0.0092
Echinococcus multilocularis jumonji domain containing 1A 0.0075 0.0177 0.0177
Giardia lamblia Kinase, CMGC MAPK 0.0055 0.0116 0.0109
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0111 0.0111
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.0111 0.0111
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0055 0.0116 0.0109
Trypanosoma brucei ingi protein (ORF1) 0.0022 0.0012 0.0005
Schistosoma mansoni hypothetical protein 0.0077 0.0182 0.0182
Giardia lamblia PHD finger protein 15 0.0233 0.0667 0.066
Echinococcus multilocularis lysine specific demethylase 5A 0.0282 0.0819 0.0819
Echinococcus multilocularis 6 phosphofructokinase 0.0064 0.0142 0.0142
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.0076 0.018 0.0173
Echinococcus granulosus disco interacting protein 2 0.0027 0.0028 0.0028
Loa Loa (eye worm) hypothetical protein 0.0091 0.0226 0.0758
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3238 1 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0075 0.0177 0.0593
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0075 0.0177 0.0177
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.0111 0.0111
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3238 1 1
Echinococcus multilocularis lysine specific demethylase 6a 0.0075 0.0177 0.0177
Loa Loa (eye worm) PHD-finger family protein 0.0233 0.0667 0.2233
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.0116 0.0109
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3238 1 1
Entamoeba histolytica DNA repair and recombination protein, putative 0.3238 1 1
Echinococcus granulosus muscleblind protein 0.0091 0.0226 0.0226
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0054 0.0111 0.0373
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0075 0.0177 0.017
Plasmodium vivax JmjC domain containing protein 0.0075 0.0177 0.2654
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0055 0.0116 0.0109
Loa Loa (eye worm) hypothetical protein 0.0091 0.0226 0.0758
Echinococcus granulosus cpg binding protein 0.0024 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.0979 0.2986 1
Mycobacterium ulcerans 6-phosphofructokinase 0.0064 0.0142 0.5
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.0075 0.0177 0.017

Activities

Activity type Activity value Assay description Source Reference
Delta Tm (ADMET) = 4.8 C The delta Tm value is a measure of a stabilization of the DNA helical structure as consequence of compound binding ChEMBL. 3162533
ID50 (functional) = 55 ng ml-1 In vitro antitumor activity against murine melanoma cells (B16 melanoma cells) ChEMBL. 3162533
ID50 (functional) = 60 ng ml-1 In vitro antitumor activity against human leukemic lymphoblastic cells (CCRF-CEM) ChEMBL. 3162533

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.

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