Detailed information for compound 1733639

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 654.752 | Formula: C37H42N4O7
  • H donors: 1 H acceptors: 2 LogP: 4.38 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc2c(cc1OC)C[C@@H]1N([C@H]2CNC(=O)/C=C/c2ccc(c(c2)OC)OC)[C@@H](C#N)[C@H]2N([C@@H]1c1cc(OC)c(cc1C2)OC)C
  • InChi: 1S/C37H42N4O7/c1-40-26-13-23-16-33(46-5)35(48-7)18-25(23)37(40)27-14-22-15-32(45-4)34(47-6)17-24(22)29(41(27)28(26)19-38)20-39-36(42)11-9-21-8-10-30(43-2)31(12-21)44-3/h8-12,15-18,26-29,37H,13-14,20H2,1-7H3,(H,39,42)/b11-9+/t26-,27-,28-,29-,37+/m0/s1
  • InChiKey: HDHATUWEGAIOHW-NXNVHZFSSA-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 cysteinyl-tRNA synthetase 0.004 0.01 0.1564
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0012 0.0178
Loa Loa (eye worm) hypothetical protein 0.0034 0.0079 0.0942
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.2752 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.0083 0.7694
Brugia malayi beta-NAC-like protein 0.0035 0.0083 0.0904
Loa Loa (eye worm) hypothetical protein 0.005 0.0137 0.1631
Entamoeba histolytica transcription factor BTF3, putative 0.0035 0.0083 0.7694
Plasmodium falciparum cysteine--tRNA ligase 0.004 0.01 1
Entamoeba histolytica cysteinyl-tRNA synthetase, putative 0.004 0.01 1
Echinococcus multilocularis geminin 0.0171 0.0578 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0023 0.1253
Loa Loa (eye worm) MBCTL1 0.0053 0.0147 0.1741
Treponema pallidum cysteinyl-tRNA synthetase 0.004 0.01 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0079 0.0865
Echinococcus granulosus lamin dm0 0.0027 0.0053 0.0892
Brugia malayi RNA binding protein 0.0064 0.0187 0.2155
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0012 0.0178
Brugia malayi cysteinyl tRNA synthetase protein 1 0.004 0.01 0.1118
Plasmodium falciparum cysteine--tRNA ligase 0.004 0.01 1
Loa Loa (eye worm) hypothetical protein 0.011 0.0355 0.4216
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0012 0.006
Schistosoma mansoni hypothetical protein 0.0034 0.0079 0.1191
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0012 0.0142
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0023 0.1253
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0187 0.2221
Loa Loa (eye worm) hypothetical protein 0.0013 0.0002 0.0022
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0012 0.0058
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.011 0.0355 0.6137
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0187 0.2221
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0187 0.3096
Schistosoma mansoni ap endonuclease 0.0019 0.0023 0.0197
Echinococcus granulosus cysteinyl tRNA synthetase 0.004 0.01 0.1713
Schistosoma mansoni ap endonuclease 0.0019 0.0023 0.0197
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.004 0.01 0.0077
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0137 0.156
Echinococcus granulosus geminin 0.0171 0.0578 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0053 0.0147 0.2381
Loa Loa (eye worm) hypothetical protein 0.0027 0.0051 0.061
Schistosoma mansoni retinoic acid receptor RXR 0.0107 0.0345 0.5882
Echinococcus granulosus histone acetyltransferase MYST2 0.0053 0.0147 0.2515
Trypanosoma brucei transcription factor BTF3, putative 0.0035 0.0083 0.7982
Plasmodium vivax cysteine--tRNA ligase, putative 0.004 0.01 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0187 0.3096
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.2752 1 1
Toxoplasma gondii NAC domain-containing protein 0.0035 0.0083 0.7982
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0053 0.0631
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0053 0.0552
Schistosoma mansoni transcription factor btf3 0.0035 0.0083 0.1249
Plasmodium vivax basic transcription factor 3b, putative 0.0035 0.0083 0.7982
Loa Loa (eye worm) hypothetical protein 0.004 0.01 0.1192
Onchocerca volvulus 0.004 0.01 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0023 0.0275
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0023 0.1253
Plasmodium falciparum basic transcription factor 3b, putative 0.0035 0.0083 0.7982
Loa Loa (eye worm) hypothetical protein 0.0027 0.0053 0.0631
Echinococcus multilocularis GPCR, family 2 0.0016 0.0012 0.0176
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0107 0.0345 0.5954
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0012 0.0176
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0023 0.0011
Schistosoma mansoni hypothetical protein 0.0171 0.0578 1
Trypanosoma cruzi transcription factor btf3, putative 0.0035 0.0083 0.7982
Brugia malayi follicle stimulating hormone receptor 0.0243 0.0842 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0243 0.0842 1
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.004 0.01 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0023 0.1253
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0012 0.0058
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0187 0.3096
Toxoplasma gondii cysteine-tRNA synthetase (CysRS) 0.004 0.01 1
Giardia lamblia Cysteinyl-tRNA synthetase 0.004 0.01 1
Loa Loa (eye worm) cysteinyl tRNA synthetase 1 0.004 0.01 0.1192
Echinococcus multilocularis transcription factor btf3 0.0035 0.0083 0.1403
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0187 0.3096
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0137 0.156
Trypanosoma cruzi transcription factor btf3, putative 0.0035 0.0083 0.7982
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0023 0.1253
Echinococcus multilocularis lamin 0.0027 0.0053 0.0892
Echinococcus granulosus tar DNA binding protein 0.0064 0.0187 0.3217
Schistosoma mansoni hypothetical protein 0.0057 0.0161 0.2628
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0023 0.037
Schistosoma mansoni lamin 0.0027 0.0053 0.0728
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0012 0.0176
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0187 0.2155
Schistosoma mansoni lamin 0.0027 0.0053 0.0728
Echinococcus granulosus intermediate filament protein 0.0027 0.0053 0.0892
Leishmania major basic transcription factor 3a, putative 0.0035 0.0083 0.7982
Brugia malayi intermediate filament protein 0.0027 0.0053 0.0552
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0012 0.0002
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.011 0.0355 0.6137
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0023 0.1253
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0023 0.0192
Echinococcus granulosus lamin 0.0027 0.0053 0.0892
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0012 0.0143
Toxoplasma gondii exonuclease III APE 0.0019 0.0023 0.1253
Chlamydia trachomatis cysteine--tRNA ligase 0.004 0.01 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.0012 0.0142
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0012 0.0178
Echinococcus multilocularis histone acetyltransferase MYST2 0.0053 0.0147 0.2515
Echinococcus multilocularis lamin dm0 0.0027 0.0053 0.0892
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.004 0.01 1
Schistosoma mansoni intermediate filament proteins 0.0027 0.0053 0.0728
Echinococcus granulosus GPCR family 2 0.0016 0.0012 0.0176
Trichomonas vaginalis cysteinyl-tRNA synthetase, putative 0.004 0.01 1
Brugia malayi TAR-binding protein 0.0064 0.0187 0.2155
Echinococcus multilocularis cysteinyl tRNA synthetase 0.004 0.01 0.1713
Loa Loa (eye worm) ICD-1 protein 0.0035 0.0083 0.0981
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.0083 0.7694
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0012 0.0176
Brugia malayi isocitrate dehydrogenase 0.0016 0.0012 0.006
Schistosoma mansoni hypothetical protein 0.0171 0.0578 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0103 0.033 0.5698
Leishmania major cysteinyl-tRNA synthetase, putative 0.004 0.01 1
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.011 0.0355 0.4167
Echinococcus granulosus transcription factor btf3 0.0035 0.0083 0.1403
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0053 0.0631
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0023 0.037
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.0083 0.7694
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0012 0.0178
Trypanosoma brucei cysteinyl-tRNA synthetase, putative 0.004 0.01 1
Schistosoma mansoni cysteinyl-tRNA synthetase 0.004 0.01 0.1564
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0187 0.3217
Wolbachia endosymbiont of Brugia malayi cysteinyl-tRNA synthetase 0.004 0.01 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0137 0.1631
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0012 0.0178
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0012 0.0176
Entamoeba histolytica hypothetical protein 0.0035 0.0083 0.7694
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0187 0.3096
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0012 0.0178
Echinococcus granulosus leucyl tRNA synthetase 0.004 0.01 0.1713
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0007 0.0084
Loa Loa (eye worm) RNA binding protein 0.0064 0.0187 0.2221
Echinococcus multilocularis musashi 0.0027 0.0053 0.0892

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.08 uM Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay ChEMBL. 23434640

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23434640

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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