Detailed information for compound 164787

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 708.351 | Formula: C34H48ClN4O6S2-
  • H donors: 5 H acceptors: 5 LogP: 4.78 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)[C@@H]1NC(=O)C(CCCNC(=O)[C@H](C(SSC1(C)C)(C)C)NC(=O)[C@H](Cc1c(C)cc(cc1C)O)N)Cc1ccccc1.[Cl-]
  • InChi: 1S/C34H48N4O6S2.ClH/c1-20-16-24(39)17-21(2)25(20)19-26(35)30(41)37-27-31(42)36-15-11-14-23(18-22-12-9-8-10-13-22)29(40)38-28(32(43)44-7)34(5,6)46-45-33(27,3)4;/h8-10,12-13,16-17,23,26-28,39H,11,14-15,18-19,35H2,1-7H3,(H,36,42)(H,37,41)(H,38,40);1H/p-1/t23?,26-,27+,28+;/m0./s1
  • InChiKey: XHHWHCNEMZJPMI-KLYMVBEHSA-M  

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 retinoid-x-receptor (RXR) 0.001 0.0044 0.0044
Echinococcus multilocularis microtubule associated protein 2 0.0708 1 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0056 0.0692 0.8395
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0044 0.0044
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0044 0.0127
Echinococcus multilocularis cpg binding protein 0.0031 0.034 0.034
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0167 0.2281 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0044 0.0044
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0395 0.1676
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0044 0.0044
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0171 0.0689
Schistosoma mansoni smad1 5 8 and 0.0008 0.0015 0.0015
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0785 0.1897
Echinococcus granulosus dnaJ subfamily B 0.0419 0.5885 0.5885
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0126 0.0126
Echinococcus granulosus cytochrome B 0.0063 0.0792 0.0792
Schistosoma mansoni ap endonuclease 0.0019 0.0171 0.0171
Echinococcus granulosus tm gpcr rhodopsin 0.0631 0.8901 0.8901
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0126 0.0494
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0044 0.0044
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0625 0.2695
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0044 0.0127
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0126 0.0126
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0044 0.0044
Brugia malayi nuclear hormone receptor 0.001 0.0044 0.0127
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0044 0.0127
Schistosoma mansoni hypothetical protein 0.0016 0.0126 0.0126
Trichomonas vaginalis sucrase-isomaltase, putative 0.0037 0.0425 1
Echinococcus multilocularis GPCR, family 2 0.0016 0.0126 0.0126
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0044 0.0127
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.001 0.0044 0.0127
Toxoplasma gondii aldehyde dehydrogenase 0.0062 0.0785 0.9883
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0044 0.0127
Schistosoma mansoni hypothetical protein 0.0016 0.0126 0.0126
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0062 0.0785 1
Echinococcus granulosus GPCR family 2 0.0016 0.0126 0.0126
Trichomonas vaginalis maltase-glucoamylase, putative 0.0037 0.0425 1
Echinococcus granulosus alkaline phosphatase intestinal gene 2 0.0167 0.2277 0.2277
Schistosoma mansoni cytochrome b 0.0063 0.0792 0.0792
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0044 0.0127
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0008 0.0015 0.0015
Onchocerca volvulus 0.0029 0.0316 0.2213
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0062 0.0785 0.1897
Echinococcus multilocularis intestinal type alkaline phosphatase 1 0.0167 0.2277 0.2277
Echinococcus multilocularis lysosomal alpha glucosidase 0.0167 0.2281 0.2281
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0126 0.0494
Schistosoma mansoni cytochrome b 0.0063 0.0792 0.0792
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0171 0.2354
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0037 0.0425 0.181
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0062 0.0788 0.0788
Schistosoma mansoni Smad4 0.0008 0.0015 0.0015
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0037 0.0425 0.409
Echinococcus granulosus alkaline phosphatase 0.0167 0.2277 0.2277
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0044 0.0044
Toxoplasma gondii apocytochrome b, putative 0.0063 0.0792 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0044 0.0127
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0625 0.2695
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0.0425 1
Mycobacterium leprae PROBABLE ISOCITRATE LYASE AceA (ISOCITRASE) (ISOCITRATASE) (ICL) 0.0246 0.3406 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0008 0.0015 0.0015
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0044 0.0127
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0044 0.0127
Loa Loa (eye worm) hypothetical protein 0.0016 0.0126 0.0494
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0044 0.0127
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0037 0.0425 1
Schistosoma mansoni alkaline phosphatase 0.0167 0.2277 0.2277
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) 0.0246 0.3406 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0171 0.2354
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0044 0.0044
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0126 0.0126
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) 0.0246 0.3406 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0171 0.2354
Loa Loa (eye worm) hypothetical protein 0.001 0.0044 0.0127
Echinococcus multilocularis mothers against decapentaplegic 5 0.0008 0.0015 0.0015
Onchocerca volvulus 0.0097 0.1275 1
Schistosoma mansoni smad1 5 8 and 0.0008 0.0015 0.0015
Echinococcus multilocularis alkaline phosphatase 0.0167 0.2277 0.2277
Echinococcus granulosus intestinal type alkaline phosphatase 0.0167 0.2277 0.2277
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0044 0.0127
Onchocerca volvulus Uncharacterized family 31 glucosidase KIAA1161 homolog 0.0014 0.0093 0.0399
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0044 0.0044
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0425 1
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0785 0.0785
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0044 0.0044
Brugia malayi CXXC zinc finger family protein 0.0029 0.0316 0.133
Schistosoma mansoni hypothetical protein 0.0016 0.0126 0.0126
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0171 0.0171
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0425 1
Echinococcus granulosus cpg binding protein 0.0031 0.034 0.034
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0044 0.0044
Echinococcus granulosus FTZ F1 alpha 0.001 0.0044 0.0044
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0044 0.0127
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0044 0.0127
Mycobacterium ulcerans isocitrate lyase Icl 0.0246 0.3406 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0044 0.0044
Loa Loa (eye worm) hypothetical protein 0.001 0.0044 0.0127
Loa Loa (eye worm) hypothetical protein 0.001 0.0044 0.0127
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0171 0.2354
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0126 0.0126
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0171 0.5
Trypanosoma brucei glucosidase, putative 0.0037 0.0425 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0044 0.0044
Schistosoma mansoni hypothetical protein 0.0016 0.0126 0.0126
Brugia malayi ecdysteroid receptor 0.001 0.0044 0.0127
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0044 0.0044
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0044 0.0044
Schistosoma mansoni thyroid hormone receptor 0.001 0.0044 0.0044
Echinococcus multilocularis dnaJ subfamily B 0.0419 0.5885 0.5885
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0785 0.0785
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.1644 0.7187
Schistosoma mansoni alpha glucosidase 0.0037 0.0425 0.0425
Echinococcus granulosus lysosomal alpha glucosidase 0.0167 0.2281 0.2281
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0044 0.0044
Schistosoma mansoni alpha-glucosidase 0.0144 0.1949 0.1949
Echinococcus multilocularis neutral alpha glucosidase AB 0.0037 0.0425 0.0425
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0044 0.0044
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0171 0.113
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0044 0.0044
Echinococcus granulosus smad 0.0008 0.0015 0.0015
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0.0425 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0316 0.133
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0044 0.0127
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0024 0.0041
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0044 0.0127
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0785 0.1897
Wolbachia endosymbiont of Brugia malayi cytochrome b subunit of the bc complex 0.0063 0.0792 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0008 0.0015 0.0015
Echinococcus granulosus intestinal type alkaline phosphatase 1 0.0167 0.2277 0.2277
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0171 0.2354
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0425 1
Echinococcus multilocularis alkaline phosphatase, intestinal, gene 2 0.0167 0.2277 0.2277
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0625 0.2695
Brugia malayi Glycosyl hydrolases family 31 protein 0.0037 0.0425 0.181
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0425 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0044 0.0127
Schistosoma mansoni hypothetical protein 0.0087 0.1133 0.1133
Echinococcus granulosus mothers against decapentaplegic 5 0.0008 0.0015 0.0015
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0425 1
Plasmodium vivax cytochrome b 0.0063 0.0792 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0171 0.0171
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0171 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.0785 0.0785
Schistosoma mansoni cpg binding protein 0.0031 0.034 0.034
Schistosoma mansoni alpha-glucosidase 0.0144 0.1949 0.1949
Leishmania major alpha glucosidase II subunit, putative 0.0037 0.0425 0.4801
Loa Loa (eye worm) hypothetical protein 0.0014 0.0093 0.0344
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0044 0.0044
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0044 0.0127
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) 0.0246 0.3406 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0044 0.0127
Toxoplasma gondii cytochrome b 0.0063 0.0792 1
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0026 0.0049
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0044 0.0127
Brugia malayi steroid hormone receptor 0.001 0.0044 0.0127
Echinococcus granulosus neutral alpha glucosidase AB 0.0037 0.0425 0.0425
Brugia malayi Glycosyl hydrolases family 31 protein 0.0014 0.0093 0.0344
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0425 1
Schistosoma mansoni hypothetical protein 0.0419 0.5885 0.5885
Loa Loa (eye worm) hypothetical protein 0.001 0.0044 0.0127
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0044 0.0127
Schistosoma mansoni microtubule-associated protein tau 0.0708 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0044 0.0127
Plasmodium falciparum cytochrome b 0.0063 0.0792 1
Schistosoma mansoni smad 0.0008 0.0015 0.0015
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0044 0.0127
Schistosoma mansoni hypothetical protein 0.0035 0.0395 0.0395
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.1644 0.7187
Schistosoma mansoni cpg binding protein 0.0029 0.0316 0.0316
Echinococcus multilocularis lysosomal alpha glucosidase 0.0167 0.2281 0.2281
Brugia malayi nuclear receptor NHR-88 0.001 0.0044 0.0127
Echinococcus multilocularis Smad4 0.0008 0.0015 0.0015
Schistosoma mansoni coup transcription factor 0.001 0.0044 0.0044
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0171 0.0689
Brugia malayi cytochrome b 0.0063 0.0792 0.3429
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0044 0.0044
Schistosoma mansoni cpg binding protein 0.0031 0.034 0.034
Loa Loa (eye worm) hypothetical protein 0.001 0.0044 0.0127
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0044 0.0044
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0425 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0037 0.0425 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0044 0.0127
Loa Loa (eye worm) hypothetical protein 0.0035 0.0395 0.1676
Echinococcus multilocularis intestinal type alkaline phosphatase 0.0167 0.2277 0.2277
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0026 0.0026
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0044 0.0044
Brugia malayi Glycosyl hydrolases family 31 protein 0.0167 0.2281 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0625 0.2695
Echinococcus granulosus Smad4 0.0008 0.0015 0.0015
Schistosoma mansoni nuclear hormone receptor 0.001 0.0044 0.0044
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0044 0.0127
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0044 0.0127
Echinococcus multilocularis smad 0.0008 0.0015 0.0015
Brugia malayi MH2 domain containing protein 0.0122 0.1644 0.7187
Schistosoma mansoni smad1 5 8 and 0.0008 0.0015 0.0015
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0785 0.1897
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0044 0.0044
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0631 0.8901 0.8901
Schistosoma mansoni thyroid hormone receptor 0.001 0.0044 0.0044
Mycobacterium ulcerans isocitrate lyase AceAb 0.0246 0.3406 1
Schistosoma mansoni alkaline phosphatase 0.0167 0.2277 0.2277
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.0785 0.0785
Schistosoma mansoni ap endonuclease 0.0019 0.0171 0.0171
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0044 0.0044
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0044 0.0127
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0171 0.2354
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0044 0.0044
Loa Loa (eye worm) cytochrome b 0.0063 0.0792 0.3429
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0044 0.0044
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0126 0.0494

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 1000 nM Concentration of the Compound that inhibits electrically-induced contractions of the mouse vas deferens by 50% ChEMBL. 1323677
Ki (binding) = 11 nM Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay ChEMBL. 1323677
Ki (binding) = 21 nM Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay ChEMBL. 1323677
Ki (binding) = 79 nM Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay ChEMBL. 1323677
Ki (binding) = 176 nM Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay ChEMBL. 1323677
Ratio (binding) = 0.5 Ratio of the compound on opioid receptor mu (ki(nM)) to the opioid receptor delta (Ki(nM)) ChEMBL. 1323677
Ratio (binding) = 2.3 Ratio of the compound on opioid receptor mu (ki(nM)) to the opioid receptor delta (Ki(nM)) ChEMBL. 1323677

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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