Detailed information for compound 405818

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1914 | Formula: C94H108N22O23
  • H donors: 24 H acceptors: 24 LogP: -0.08 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)NCC(=O)O)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/C94H108N22O23/c1-49-94(139)116-31-13-22-74(116)92(137)114-73(41-77(122)100-45-78(123)105-71(39-75(95)120)89(134)110-69(37-56-43-99-63-21-12-10-19-61(56)63)88(133)112-70(38-57-44-97-48-103-57)83(128)101-46-79(124)115-81(50(2)117)93(138)104-49)91(136)111-68(36-55-42-98-62-20-11-9-18-60(55)62)87(132)108-65(32-51-14-5-3-6-15-51)85(130)107-66(33-52-16-7-4-8-17-52)86(131)113-72(40-76(96)121)90(135)109-67(35-54-25-29-59(119)30-26-54)84(129)106-64(82(127)102-47-80(125)126)34-53-23-27-58(118)28-24-53/h3-12,14-21,23-30,42-44,48-50,64-74,81,98-99,117-119H,13,22,31-41,45-47H2,1-2H3,(H2,95,120)(H2,96,121)(H,97,103)(H,100,122)(H,101,128)(H,102,127)(H,104,138)(H,105,123)(H,106,129)(H,107,130)(H,108,132)(H,109,135)(H,110,134)(H,111,136)(H,112,133)(H,113,131)(H,114,137)(H,115,124)(H,125,126)/t49-,50+,64-,65-,66-,67-,68-,69-,70+,71+,72-,73+,74+,81+/m0/s1
  • InChiKey: OFBYADRXCKVRII-AYGSKZBASA-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-A Starlite/ChEMBL No references
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
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.4347 1 1
Schistosoma mansoni hypothetical protein 0.0173 0.0333 0.033
Echinococcus multilocularis survival motor neuron protein 1 0.0242 0.0492 0.0489
Leishmania major UDP-galactopyranose mutase 0.0043 0.0032 0.0014
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.005 0.0968
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.006 0.0072 0.0053
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.4347 1 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0032 1
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0043 0.0032 0.0029
Loa Loa (eye worm) inositol-1 0.0037 0.0019 0.0326
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0043 0.0032 1
Schistosoma mansoni hypothetical protein 0.0173 0.0333 0.033
Echinococcus multilocularis inositol monophosphatase 1 0.0037 0.0019 0.0016
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
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0043 0.0032 0.0101
Mycobacterium tuberculosis Conserved hypothetical protein 0.0043 0.0032 0.0182
Echinococcus multilocularis geminin 0.0173 0.0333 0.033
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0043 0.0032 0.0029
Loa Loa (eye worm) hypothetical protein 0.0039 0.0021 0.0384
Echinococcus multilocularis mitogen activated protein kinase 3 0.006 0.0072 0.0069
Loa Loa (eye worm) hypothetical 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 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
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.0074 0.0521
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.005 0.0968
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.006 0.0072 0.0053
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
Brugia malayi amine oxidase, flavin-containing family protein 0.0043 0.0032 0.0602
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.004 0.004
Loa Loa (eye worm) hypothetical protein 0.0043 0.0032 0.0602
Toxoplasma gondii histone lysine-specific demethylase 0.0043 0.0032 0.4109
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0013 0.0205
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0614 0.1354 1
Mycobacterium tuberculosis Possible oxidoreductase 0.0043 0.0032 0.0182
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.4347 1 1
Schistosoma mansoni hypothetical protein 0.0049 0.0046 0.0044
Entamoeba histolytica DNA repair and recombination protein, putative 0.4347 1 1
Entamoeba histolytica hypothetical protein, conserved 0.4347 1 1
Echinococcus multilocularis mitogen activated protein kinase 0.006 0.0072 0.0069
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0043 0.0032 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.4347 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.004 0.0038
Mycobacterium ulcerans monoamine oxidase 0.0043 0.0032 0.0101
Loa Loa (eye worm) hypothetical protein 0.0043 0.0032 0.0602
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) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.004 0.0769
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.0074 0.0056
Schistosoma mansoni serine/threonine protein kinase 0.006 0.0072 0.0069
Schistosoma mansoni amine oxidase 0.0043 0.0032 0.0029
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0043 0.0032 0.5
Schistosoma mansoni hypothetical protein 0.4347 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0074 0.0418
Mycobacterium ulcerans dehydrogenase 0.0043 0.0032 0.0101
Echinococcus multilocularis 0.0043 0.0032 0.0029
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0074 0.0418
Trichomonas vaginalis conserved hypothetical protein 0.4347 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.006 0.0072 0.0053
Onchocerca volvulus 0.0242 0.0493 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
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.0074 1
Brugia malayi SWIRM domain containing protein 0.0043 0.0032 0.0602
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.006 0.0072 0.0053
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0037 0.0019 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0043 0.0032 0.0032
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0074 0.0418
Loa Loa (eye worm) hypothetical protein 0.0043 0.0032 0.0602
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.006 0.0072 0.9615
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0043 0.0032 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0043 0.0032 0.4109
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0043 0.0032 0.0029
Giardia lamblia Rrm3p helicase 0.4347 1 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0043 0.0032 0.0032
Plasmodium falciparum protoporphyrinogen oxidase 0.0043 0.0032 0.5
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0032 1
Loa Loa (eye worm) DEAH box polypeptide 35 0.0039 0.0021 0.0384
Schistosoma mansoni amine oxidase 0.0043 0.0032 0.0029
Loa Loa (eye worm) hypothetical protein 0.0043 0.0032 0.0602
Echinococcus granulosus survival motor neuron protein 1 0.0242 0.0492 0.0492
Brugia malayi hypothetical protein 0.0043 0.0032 0.0602
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0074 0.0072
Echinococcus multilocularis protoporphyrinogen oxidase 0.0043 0.0032 0.0029
Schistosoma mansoni inositol monophosphatase 0.0037 0.0019 0.0016
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0213 0.0425 0.8628
Loa Loa (eye worm) hypothetical protein 0.0043 0.0032 0.0602
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0043 0.0032 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.004 0.0038
Loa Loa (eye worm) hypothetical protein 0.0035 0.0013 0.0205
Brugia malayi hypothetical protein 0.0242 0.0492 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.006 0.0072 0.0053
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.006 0.0072 0.0053
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
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0571 0.1253 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.0074 0.0072
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.0046 0.089
Schistosoma mansoni inositol monophosphatase 0.0037 0.0019 0.0016
Echinococcus granulosus mitogen activated protein kinase 0.006 0.0072 0.0072
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0003 0.0003
Brugia malayi Pre-SET motif family protein 0.0213 0.0425 0.8628
Onchocerca volvulus 0.0043 0.0032 0.0601
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.004 0.004
Chlamydia trachomatis protoporphyrinogen oxidase 0.0043 0.0032 0.5
Trypanosoma brucei protein kinase, putative 0.006 0.0072 0.0053
Loa Loa (eye worm) hypothetical protein 0.0051 0.005 0.0968
Echinococcus granulosus geminin 0.0173 0.0333 0.0333
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.005 0.0968
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.0074 0.0074
Onchocerca volvulus 0.0049 0.0046 0.0888
Schistosoma mansoni hypothetical protein 0.0035 0.0013 0.001
Loa Loa (eye worm) hypothetical protein 0.0242 0.0492 1
Echinococcus granulosus inositol monophosphatase 1 0.0037 0.0019 0.0019
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.4347 1 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0614 0.1354 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.006 0.0072 0.0053
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.4347 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.004 0.0038
Mycobacterium ulcerans oxidoreductase 0.0043 0.0032 0.0101
Trypanosoma cruzi UDP-galactopyranose mutase 0.0043 0.0032 0.0014
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0037 0.0019 0.2223
Echinococcus granulosus mitogen activated protein kinase 3 0.006 0.0072 0.0072
Trichomonas vaginalis set domain proteins, putative 0.0242 0.0493 0.0475
Schistosoma mansoni survival motor neuron protein 0.0049 0.0046 0.0044
Trichomonas vaginalis CMGC family protein kinase 0.006 0.0072 0.0053
Brugia malayi Cytochrome P450 family protein 0.0045 0.0037 0.0701
Brugia malayi Inositol-1 0.0037 0.0019 0.0326
Brugia malayi Probable ATP-dependent helicase DHX35 0.0039 0.0021 0.0384

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 120 nM Binding activity against Endothelin B receptor expressed from bovine cerebellum membrane preparation ChEMBL. No reference
IC50 (binding) = 120 nM Binding activity against Endothelin B receptor expressed from bovine cerebellum membrane preparation ChEMBL. No reference
IC50 (binding) > 520 nM Binding activity against Endothelin A receptor expressed from bovine lung membrane preparation ChEMBL. No reference
IC50 (binding) > 520 nM Binding activity against Endothelin A receptor expressed from bovine lung 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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