Detailed information for compound 405720

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1928.02 | Formula: C95H110N22O23
  • H donors: 24 H acceptors: 24 LogP: 0.32 Rotable bonds: 41
    Rule of 5 violations (Lipinski): 4
  • SMILES: NC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C)Cc1ccc(cc1)O)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H]1CC(=O)NCC(=O)N[C@H](CC(=O)N)C(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N[C@H](Cc2nc[nH]c2)C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N2[C@@H](C(=O)N1)CCC2)C)[C@H](O)C)Cc1ccccc1)Cc1ccccc1
  • InChi: 1S/C95H110N22O23/c1-49-94(138)117-32-14-23-75(117)92(136)115-74(42-78(123)101-46-79(124)106-72(40-76(96)121)89(133)111-70(38-57-44-100-64-22-13-11-20-62(57)64)88(132)113-71(39-58-45-98-48-103-58)82(126)102-47-80(125)116-81(51(3)118)93(137)104-49)91(135)112-69(37-56-43-99-63-21-12-10-19-61(56)63)87(131)109-66(33-52-15-6-4-7-16-52)84(128)108-67(34-53-17-8-5-9-18-53)86(130)114-73(41-77(97)122)90(134)110-68(36-55-26-30-60(120)31-27-55)85(129)107-65(83(127)105-50(2)95(139)140)35-54-24-28-59(119)29-25-54/h4-13,15-22,24-31,43-45,48-51,65-75,81,99-100,118-120H,14,23,32-42,46-47H2,1-3H3,(H2,96,121)(H2,97,122)(H,98,103)(H,101,123)(H,102,126)(H,104,137)(H,105,127)(H,106,124)(H,107,129)(H,108,128)(H,109,131)(H,110,134)(H,111,133)(H,112,135)(H,113,132)(H,114,130)(H,115,136)(H,116,125)(H,139,140)/t49-,50+,51+,65-,66-,67-,68-,69-,70-,71+,72+,73-,74+,75+,81+/m0/s1
  • InChiKey: BVOLIQCHZUAVOJ-KOOBXUPWSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Endothelin receptor ET-B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Endothelin receptor ET-B   441 aa 371 aa 20.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0074 0.0418
Schistosoma mansoni hypothetical protein 0.4347 1 1
Onchocerca volvulus 0.0242 0.0493 1
Echinococcus multilocularis 0.0043 0.0032 0.0029
Trichomonas vaginalis conserved hypothetical protein 0.4347 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0074 0.0418
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.006 0.0072 0.0053
Mycobacterium ulcerans dehydrogenase 0.0043 0.0032 0.0101
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.0074 1
Trichomonas vaginalis CMGC family protein kinase 0.006 0.0072 0.0053
Trypanosoma cruzi UDP-galactopyranose mutase 0.0043 0.0032 0.0014
Trichomonas vaginalis CMGC family protein kinase 0.006 0.0072 0.0053
Mycobacterium tuberculosis Possible oxidoreductase 0.0043 0.0032 0.0182
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0614 0.1354 1
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0013 0.0205
Toxoplasma gondii histone lysine-specific demethylase 0.0043 0.0032 0.4109
Loa Loa (eye worm) hypothetical protein 0.0043 0.0032 0.0602
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.004 0.004
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0043 0.0032 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.006 0.0072 0.0069
Entamoeba histolytica hypothetical protein, conserved 0.4347 1 1
Entamoeba histolytica DNA repair and recombination protein, putative 0.4347 1 1
Schistosoma mansoni hypothetical protein 0.0049 0.0046 0.0044
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.4347 1 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.0074 0.0056
Schistosoma mansoni serine/threonine protein kinase 0.006 0.0072 0.0069
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.004 0.0769
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.004 0.0038
Loa Loa (eye worm) hypothetical protein 0.0043 0.0032 0.0602
Mycobacterium ulcerans monoamine oxidase 0.0043 0.0032 0.0101
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.004 0.0038
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.4347 1 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0043 0.0032 0.5
Schistosoma mansoni amine oxidase 0.0043 0.0032 0.0029
Mycobacterium tuberculosis Conserved hypothetical protein 0.0043 0.0032 0.0182
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0043 0.0032 0.0101
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0074 0.0072
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.006 0.0072 0.141
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0043 0.0032 0.0029
Echinococcus multilocularis geminin 0.0173 0.0333 0.033
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.006 0.0072 0.0053
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.005 0.0968
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.0074 0.0521
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.004 0.0769
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.004 0.0038
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.4347 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0032 0.0602
Echinococcus multilocularis mitogen activated protein kinase 3 0.006 0.0072 0.0069
Loa Loa (eye worm) hypothetical protein 0.0039 0.0021 0.0384
Brugia malayi amine oxidase, flavin-containing family protein 0.0043 0.0032 0.0602
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.4347 1 1
Brugia malayi MAP kinase sur-1 0.006 0.0072 0.141
Schistosoma mansoni hypothetical protein 0.0173 0.0333 0.033
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.4347 1 1
Leishmania major UDP-galactopyranose mutase 0.0043 0.0032 0.0014
Echinococcus multilocularis survival motor neuron protein 1 0.0242 0.0492 0.0489
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0032 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.4347 1 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.006 0.0072 0.0053
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.005 0.0968
Echinococcus multilocularis inositol monophosphatase 1 0.0037 0.0019 0.0016
Schistosoma mansoni hypothetical protein 0.0173 0.0333 0.033
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0043 0.0032 1
Loa Loa (eye worm) inositol-1 0.0037 0.0019 0.0326
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0043 0.0032 0.0029
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.006 0.0072 0.0053
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0614 0.1354 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.4347 1 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0043 0.0032 0.0014
Mycobacterium ulcerans oxidoreductase 0.0043 0.0032 0.0101
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.004 0.0038
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.4347 1 1
Brugia malayi Cytochrome P450 family protein 0.0045 0.0037 0.0701
Schistosoma mansoni survival motor neuron protein 0.0049 0.0046 0.0044
Trichomonas vaginalis CMGC family protein kinase 0.006 0.0072 0.0053
Trichomonas vaginalis set domain proteins, putative 0.0242 0.0493 0.0475
Echinococcus granulosus mitogen activated protein kinase 3 0.006 0.0072 0.0072
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0037 0.0019 0.2223
Brugia malayi Probable ATP-dependent helicase DHX35 0.0039 0.0021 0.0384
Brugia malayi Inositol-1 0.0037 0.0019 0.0326
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0003 0.0003
Echinococcus granulosus mitogen activated protein kinase 0.006 0.0072 0.0072
Schistosoma mansoni inositol monophosphatase 0.0037 0.0019 0.0016
Onchocerca volvulus 0.0043 0.0032 0.0601
Brugia malayi Pre-SET motif family protein 0.0213 0.0425 0.8628
Loa Loa (eye worm) hypothetical protein 0.0051 0.005 0.0968
Trypanosoma brucei protein kinase, putative 0.006 0.0072 0.0053
Chlamydia trachomatis protoporphyrinogen oxidase 0.0043 0.0032 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.004 0.004
Echinococcus granulosus inositol monophosphatase 1 0.0037 0.0019 0.0019
Loa Loa (eye worm) hypothetical protein 0.0242 0.0492 1
Onchocerca volvulus 0.0049 0.0046 0.0888
Schistosoma mansoni hypothetical protein 0.0035 0.0013 0.001
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.0074 0.0074
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.005 0.0968
Echinococcus granulosus geminin 0.0173 0.0333 0.0333
Echinococcus granulosus survival motor neuron protein 1 0.0242 0.0492 0.0492
Loa Loa (eye worm) hypothetical protein 0.0043 0.0032 0.0602
Schistosoma mansoni amine oxidase 0.0043 0.0032 0.0029
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.004 0.0038
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0043 0.0032 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0032 0.0602
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0213 0.0425 0.8628
Schistosoma mansoni inositol monophosphatase 0.0037 0.0019 0.0016
Echinococcus multilocularis protoporphyrinogen oxidase 0.0043 0.0032 0.0029
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0074 0.0072
Brugia malayi hypothetical protein 0.0043 0.0032 0.0602
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.006 0.0072 0.0053
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.006 0.0072 0.0053
Brugia malayi hypothetical protein 0.0242 0.0492 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0013 0.0205
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.0046 0.089
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.0074 0.0072
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0571 0.1253 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0045 0.0037 0.0701
Trichomonas vaginalis CMGC family protein kinase 0.006 0.0072 0.0053
Echinococcus granulosus lysine specific histone demethylase 1A 0.0043 0.0032 0.0032
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0037 0.0019 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.006 0.0072 0.0053
Brugia malayi SWIRM domain containing protein 0.0043 0.0032 0.0602
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0043 0.0032 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.006 0.0072 0.9615
Loa Loa (eye worm) hypothetical protein 0.0043 0.0032 0.0602
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0074 0.0418
Giardia lamblia Rrm3p helicase 0.4347 1 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0043 0.0032 0.0029
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0043 0.0032 0.4109
Loa Loa (eye worm) DEAH box polypeptide 35 0.0039 0.0021 0.0384
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0032 1
Plasmodium falciparum protoporphyrinogen oxidase 0.0043 0.0032 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0043 0.0032 0.0032

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) nM Binding activity against Endothelin A receptor expressed from bovine lung membrane preparation; Not determined ChEMBL. No reference
IC50 (binding) 0 nM Binding activity against Endothelin A receptor expressed from bovine lung membrane preparation; Not determined ChEMBL. No reference
IC50 (binding) = 470 nM Binding activity against Endothelin B receptor expressed from bovine cerebellum membrane preparation ChEMBL. No reference
IC50 (binding) = 470 nM Binding activity against Endothelin B receptor expressed from bovine cerebellum membrane preparation ChEMBL. No reference

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

No literature references available for this target.

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