Detailed information for compound 1698134

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 634.723 | Formula: C33H42N6O7
  • H donors: 6 H acceptors: 7 LogP: 2.13 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC(=O)C[C@H]1NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C1=O)CCC2)C1CCCC1)C1CC1)Cc1c(C)[nH]c2c1cccc2
  • InChi: 1S/C33H42N6O7/c1-17-21(20-9-4-5-10-22(20)34-17)15-23-29(42)36-24(16-26(40)41)33(46)39-14-6-11-25(39)30(43)37-27(18-7-2-3-8-18)32(45)38-28(19-12-13-19)31(44)35-23/h4-5,9-10,18-19,23-25,27-28,34H,2-3,6-8,11-16H2,1H3,(H,35,44)(H,36,42)(H,37,43)(H,38,45)(H,40,41)/t23-,24+,25-,27-,28+/m0/s1
  • InChiKey: DURQGRPWKJTJCL-YTFMROOWSA-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
Sus scrofa Endothelin receptor ET-A Starlite/ChEMBL References
Sus scrofa Endothelin receptor ET-B Starlite/ChEMBL References
Homo sapiens endothelin receptor type B Starlite/ChEMBL 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   443 aa 371 aa 20.5 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Endothelin receptor ET-B   443 aa 392 aa 23.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.007 0.2029 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1112 0.1815
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1112 0.1815
Treponema pallidum exodeoxyribonuclease (exoA) 0.0039 0.0865 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.1264 0.1264
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.1112 0.3501
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0101 0.3176 1
Echinococcus granulosus intermediate filament protein 0.0029 0.0483 0.0788
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0483 0.0483
Onchocerca volvulus 0.0029 0.0483 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0101 0.3176 1
Trichomonas vaginalis CMGC family protein kinase 0.0101 0.3176 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1112 0.1815
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1112 0.1815
Brugia malayi intermediate filament protein 0.0029 0.0483 0.152
Echinococcus granulosus mitogen activated protein kinase 3 0.0101 0.3176 0.5185
Schistosoma mansoni hypothetical protein 0.0181 0.6125 1
Schistosoma mansoni beta-galactosidase 0.0095 0.2923 0.4772
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0039 0.0865 0.1412
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0101 0.3176 1
Trichomonas vaginalis CMGC family protein kinase 0.0101 0.3176 1
Schistosoma mansoni hypothetical protein 0.0181 0.6125 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.007 0.2029 0.5037
Schistosoma mansoni ap endonuclease 0.0039 0.0865 0.1412
Echinococcus granulosus beta galactosidase 0.0095 0.2923 0.4772
Echinococcus granulosus mitogen activated protein kinase 0.0101 0.3176 0.5185
Echinococcus granulosus geminin 0.0181 0.6125 1
Giardia lamblia Kinase, CMGC MAPK 0.0101 0.3176 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.007 0.2029 0.3312
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.075 0.1224
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.007 0.2029 0.3312
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.1264 0.3981
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.075 0.1224
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0679 0.2139
Trypanosoma brucei protein kinase, putative 0.0101 0.3176 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0101 0.3176 1
Trichomonas vaginalis CMGC family protein kinase 0.0101 0.3176 1
Echinococcus multilocularis lamin 0.0029 0.0483 0.0788
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.1264 0.3981
Schistosoma mansoni serine/threonine protein kinase 0.0101 0.3176 0.5185
Schistosoma mansoni hypothetical protein 0.0036 0.075 0.1224
Loa Loa (eye worm) hypothetical protein 0.0034 0.0679 0.0679
Trichomonas vaginalis CMGC family protein kinase 0.0101 0.3176 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1112 0.1815
Schistosoma mansoni hypothetical protein 0.0034 0.0679 0.1109
Brugia malayi exodeoxyribonuclease III family protein 0.0039 0.0865 0.2723
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0039 0.0865 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0101 0.3176 1
Echinococcus multilocularis transcription factor Dp 1 0.0041 0.0928 0.1515
Brugia malayi MAP kinase sur-1 0.0101 0.3176 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0039 0.0865 0.0865
Schistosoma mansoni lamin 0.0029 0.0483 0.0788
Schistosoma mansoni lamin 0.0029 0.0483 0.0788
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0101 0.3176 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0039 0.0865 0.1412
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.007 0.2029 0.5037
Echinococcus multilocularis mitogen activated protein kinase 3 0.0101 0.3176 0.5185
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0101 0.3176 1
Echinococcus granulosus lamin dm0 0.0029 0.0483 0.0788
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.0483 0.152
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.0865 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0039 0.0865 0.5
Onchocerca volvulus 0.0029 0.0483 0.5
Schistosoma mansoni ap endonuclease 0.0039 0.0865 0.1412
Brugia malayi hypothetical protein 0.0036 0.075 0.236
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.1112 0.1112
Echinococcus multilocularis musashi 0.0029 0.0483 0.0788
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0483 0.0483
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1112 0.1815
Echinococcus multilocularis geminin 0.0181 0.6125 1
Loa Loa (eye worm) hypothetical protein 0.005 0.1264 0.1264
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0101 0.3176 0.3176
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0039 0.0865 0.5
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.007 0.2029 0.5037
Loa Loa (eye worm) hypothetical protein 0.0028 0.0463 0.0463
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.007 0.2029 0.3312
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.007 0.2029 0.5037
Echinococcus multilocularis mitogen activated protein kinase 0.0101 0.3176 0.5185
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.075 0.1224
Schistosoma mansoni intermediate filament proteins 0.0029 0.0483 0.0788
Echinococcus granulosus transcription factor Dp 1 0.0041 0.0928 0.1515
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0.0865 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.007 0.2029 0.2029
Echinococcus multilocularis lamin dm0 0.0029 0.0483 0.0788
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1112 0.1815
Loa Loa (eye worm) hypothetical protein 0.0095 0.2923 0.2923
Echinococcus granulosus lamin 0.0029 0.0483 0.0788
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0101 0.3176 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0039 0.0865 0.0901
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.007 0.2029 0.6389
Loa Loa (eye worm) hypothetical protein 0.0029 0.0483 0.0483
Echinococcus multilocularis beta galactosidase 0.0095 0.2923 0.4772

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.9 nM Binding affinity towards Endothelin A receptor in human neuroblastoma-derived cell line SK-N-MC membranes ChEMBL. 8691426
IC50 (binding) = 130 nM Binding affinity towards Endothelin B receptor in human girardi heart cell membranes ChEMBL. 8691426
IC50 (binding) = 0.0018 uM Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes. ChEMBL. 8691426
IC50 (binding) = 0.059 uM Binding affinity towards endothelin B receptor in porcine cerebellum membranes ChEMBL. 8691426

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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