Detailed information for compound 59191

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 702.797 | Formula: C37H46N6O8
  • H donors: 3 H acceptors: 7 LogP: 4.97 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)nc(cc2O[C@@H]1C[C@@H]2N(C1)C(=O)[C@H](CCCCC/C=C\[C@H]1[C@](NC2=O)(C1)C(=O)O)NC(=O)OC(C)(C)C)n1ncc(c1)C
  • InChi: 1S/C37H46N6O8/c1-22-19-38-43(20-22)31-17-30(26-14-13-24(49-5)15-28(26)39-31)50-25-16-29-32(44)41-37(34(46)47)18-23(37)11-9-7-6-8-10-12-27(33(45)42(29)21-25)40-35(48)51-36(2,3)4/h9,11,13-15,17,19-20,23,25,27,29H,6-8,10,12,16,18,21H2,1-5H3,(H,40,48)(H,41,44)(H,46,47)/b11-9-/t23-,25-,27+,29+,37-/m1/s1
  • InChiKey: PVBNAIRMXKTMNY-MCQSFFMYSA-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
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0107 0.3612
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0014 0.0009 0.0546
Schistosoma mansoni hypothetical protein 0.0071 0.0233 0.312
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0077 0.0124
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0033 0.0085 0.6071
Brugia malayi CHE-14 protein 0.0083 0.0281 0.0279
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0047 0.0138 1
Brugia malayi AMP-binding enzyme family protein 0.0014 0.0009 0.0008
Echinococcus granulosus chromobox protein 1 0.0069 0.0226 0.2179
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0042 0.0119 0.8604
Loa Loa (eye worm) hypothetical protein 0.0193 0.0713 0.0712
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0033 0.0085 0.6071
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0039 0.0107 0.7771
Onchocerca volvulus 0.0014 0.0009 0.0672
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0014 0.0009 0.0546
Onchocerca volvulus 0.0012 0.0002 0.012
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0014 0.0009 0.0546
Loa Loa (eye worm) hypothetical protein 0.0035 0.0092 0.009
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0035 0.0092 0.6421
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0119 0.4036
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0077 0.0742
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0035 0.0092 0.5
Entamoeba histolytica acyl-CoA synthetase, putative 0.0047 0.0138 0.183
Onchocerca volvulus 0.0012 0.0002 0.012
Echinococcus multilocularis expressed conserved protein 0.0182 0.0667 0.1077
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.0308 0.2963
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0107 0.3612
Onchocerca volvulus 0.0014 0.0009 0.0672
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0077 0.0075
Leishmania major 4-coumarate:coa ligase-like protein 0.0047 0.0138 0.0331
Echinococcus multilocularis protein dispatched 1 0.0095 0.0327 0.0527
Mycobacterium ulcerans acyl-CoA synthetase 0.0047 0.0138 1
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0119 0.4036
Leishmania major 4-coumarate:coa ligase-like protein 0.0047 0.0138 0.0331
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0014 0.0009 0.0546
Loa Loa (eye worm) hypothetical protein 0.003 0.0075 0.0073
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0098 0.0339 0.0338
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0071 0.0233 0.0375
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0014 0.0009 0.0546
Entamoeba histolytica hypothetical protein 0.0071 0.0233 0.3171
Loa Loa (eye worm) hypothetical protein 0.0047 0.0138 0.0136
Schistosoma mansoni hypothetical protein 0.008 0.0269 0.363
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.0281 1
Echinococcus granulosus expressed conserved protein 0.0182 0.0667 0.6427
Trichomonas vaginalis chromobox protein, putative 0.0069 0.0226 0.799
Schistosoma mansoni hypothetical protein 0.008 0.0269 0.363
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0014 0.0009 0.0546
Schistosoma mansoni hypothetical protein 0.0031 0.0077 0.0947
Onchocerca volvulus 0.0012 0.0002 0.012
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0063 0.1981
Loa Loa (eye worm) hypothetical protein 0.0047 0.0138 0.0136
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.0308 0.4169
Schistosoma mansoni hypothetical protein 0.0067 0.0218 0.2915
Echinococcus multilocularis chromobox protein 1 0.0069 0.0226 0.0365
Echinococcus multilocularis GPCR, family 2 0.0031 0.0077 0.0124
Plasmodium vivax acetyl-CoA synthetase, putative 0.0014 0.0009 0.0844
Schistosoma mansoni chromobox protein 0.0069 0.0226 0.3031
Onchocerca volvulus Protein patched homolog 0.0012 0.0002 0.012
Echinococcus granulosus acetyl coenzyme A synthetase cytoplasmic 0.0014 0.0009 0.0089
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.0308 0.2963
Schistosoma mansoni chromobox protein 0.0069 0.0226 0.3031
Loa Loa (eye worm) hypothetical protein 0.0083 0.0281 0.0279
Loa Loa (eye worm) hypothetical protein 0.0102 0.0354 0.0352
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0077 0.0075
Onchocerca volvulus 0.003 0.0075 0.54
Loa Loa (eye worm) heterochromatin protein 1 0.0069 0.0226 0.0225
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1008 0.3902 1
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0014 0.0009 0.0546
Echinococcus multilocularis chromobox protein 1 0.0069 0.0226 0.0365
Echinococcus granulosus Niemann Pick C1 protein 0.0193 0.0713 0.6869
Loa Loa (eye worm) hypothetical protein 0.0014 0.0009 0.0008
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0196 0.0725 1
Onchocerca volvulus 0.0014 0.0009 0.0672
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0047 0.0138 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0047 0.0138 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0035 0.0092 1
Echinococcus multilocularis protein patched 0.0083 0.0281 0.0453
Loa Loa (eye worm) hypothetical protein 0.0031 0.0077 0.0075
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 0.0339 0.0338
Echinococcus granulosus Protein patched homolog 1 0.0083 0.0281 0.2704
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.0218 0.0216
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0047 0.0138 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0077 0.0742
Loa Loa (eye worm) hypothetical protein 0.0014 0.0009 0.0008
Schistosoma mansoni hypothetical protein 0.0031 0.0077 0.0947
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0014 0.0009 0.0546
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.009 0.0308 0.0306
Echinococcus multilocularis Niemann Pick C1 protein 0.0276 0.1038 0.1676
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 0.0339 0.0338
Plasmodium falciparum acyl-CoA synthetase 0.0035 0.0092 1
Onchocerca volvulus 0.0012 0.0002 0.012
Brugia malayi Heterochromatin protein 1 0.0069 0.0226 0.0225
Entamoeba histolytica hypothetical protein 0.0071 0.0233 0.3171
Brugia malayi Niemann-Pick C1 protein precursor 0.0193 0.0713 0.0712
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0033 0.0085 0.6071
Echinococcus multilocularis acetyl coenzyme A synthetase, cytoplasmic 0.0014 0.0009 0.0015
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0077 0.0124
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0014 0.0009 0.0546
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0047 0.0138 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.0308 0.4169
Brugia malayi chromobox protein homolog 3 0.0039 0.0107 0.0106
Loa Loa (eye worm) oxidoreductase 0.0014 0.0009 0.0008
Echinococcus granulosus GPCR family 2 0.0031 0.0077 0.0742
Trichomonas vaginalis conserved hypothetical protein 0.0027 0.0063 0.1981
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.0308 0.0497
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0071 0.0233 0.224
Mycobacterium ulcerans hypothetical protein 0.0047 0.0138 1
Brugia malayi AMP-binding enzyme family protein 0.0047 0.0138 0.0136
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.0308 0.0497
Schistosoma mansoni hypothetical protein 0.0031 0.0077 0.0947
Loa Loa (eye worm) hypothetical protein 0.0047 0.0138 0.0136
Schistosoma mansoni hypothetical protein 0.0031 0.0077 0.0947
Entamoeba histolytica hypothetical protein 0.0071 0.0233 0.3171
Entamoeba histolytica acyl-CoA synthetase, putative 0.0047 0.0138 0.183
Onchocerca volvulus 0.0047 0.0138 1
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.2565 1 0.5
Echinococcus multilocularis sterol regulatory element binding protein 0.0083 0.0281 0.0453
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0014 0.0009 0.0008
Schistosoma mansoni transcription factor LCR-F1 0.0071 0.0233 0.312
Trichomonas vaginalis chromobox protein, putative 0.0069 0.0226 0.799
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1008 0.3902 1
Entamoeba histolytica hypothetical protein 0.0071 0.0233 0.3171
Onchocerca volvulus 0.0014 0.0009 0.0672
Brugia malayi AMP-binding enzyme family protein 0.0014 0.0009 0.0008
Loa Loa (eye worm) hypothetical protein 0.0039 0.0107 0.0106
Leishmania major 4-coumarate:coa ligase-like protein 0.0047 0.0138 0.0331
Mycobacterium ulcerans acyl-CoA synthetase 0.0047 0.0138 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0014 0.0009 0.0008
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0077 0.0075
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0193 0.0713 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0033 0.0085 0.6071
Brugia malayi AMP-binding enzyme family protein 0.0014 0.0009 0.0008
Loa Loa (eye worm) hypothetical protein 0.0035 0.0092 0.009
Echinococcus granulosus Niemann Pick C1 protein 0.0276 0.1038 1
Leishmania major malonyl-coa decarboxylase-like protein 0.1008 0.3902 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.0218 0.0216
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0014 0.0009 0.0008
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.1593 0.6194 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0035 0.0092 0.6617
Brugia malayi hypothetical protein 0.0071 0.0233 0.0231
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0014 0.0009 0.0546
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0047 0.0138 1
Loa Loa (eye worm) hypothetical protein 0.2565 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0047 0.0138 1
Brugia malayi AMP-binding enzyme family protein 0.0047 0.0138 0.0136
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0047 0.0138 1
Echinococcus granulosus sterol regulatory element binding protein 0.0083 0.0281 0.2704
Schistosoma mansoni hypothetical protein 0.008 0.0269 0.363
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0047 0.0138 1
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0014 0.0009 0.0546
Toxoplasma gondii propionate-CoA ligase 0.0014 0.0009 1
Onchocerca volvulus 0.0012 0.0002 0.012
Loa Loa (eye worm) hypothetical protein 0.0035 0.0092 0.009
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0014 0.0009 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0092 0.009
Onchocerca volvulus Protein patched homolog 0.0012 0.0002 0.012
Onchocerca volvulus 0.0012 0.0002 0.012
Plasmodium falciparum acetyl-CoA synthetase, putative 0.0014 0.0009 0.0844
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1008 0.3902 1
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0014 0.0009 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.009 0.0308 0.0306
Brugia malayi AMP-binding enzyme family protein 0.0014 0.0009 0.0008
Brugia malayi AMP-binding enzyme family protein 0.0047 0.0138 0.0136
Onchocerca volvulus 0.0012 0.0002 0.012
Loa Loa (eye worm) hypothetical protein 0.0098 0.0339 0.0338
Echinococcus multilocularis Niemann Pick C1 protein 0.0193 0.0713 0.1151
Entamoeba histolytica acyl-coA synthetase, putative 0.0047 0.0138 0.183
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.0308 0.4169
Echinococcus granulosus chromobox protein 1 0.0069 0.0226 0.2179
Brugia malayi acetyl-Coenzyme A synthetase 2 0.0014 0.0009 0.0008
Schistosoma mansoni hypothetical protein 0.008 0.0269 0.363
Loa Loa (eye worm) hypothetical protein 0.0035 0.0092 0.009
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0083 0.0281 0.0279
Schistosoma mansoni patched 1 0.0083 0.0281 0.3794

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 20 nM Inhibition of hepatitis C virus in a cell based HCV replicon assay. ChEMBL. 15027850
IC50 (binding) = 22 nM Inhibitory concentration against hepatitis C virus NS3 protease ChEMBL. 15027850

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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