Detailed information for compound 1461626

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1744.01 | Formula: C79H126N26O19
  • H donors: 25 H acceptors: 19 LogP: -4.75 Rotable bonds: 45
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C[C@H](NC1=O)C(=O)N[C@H]1CCCCNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCNC(=N)N)CCCCN)CC(C)C)C(=O)N)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CNC(=O)c1ccccc1
  • InChi: 1S/C79H126N26O19/c1-44(2)37-56-74(121)102-55(65(82)112)39-59(107)87-33-18-14-28-52(69(116)99-54(30-20-36-90-79(85)86)71(118)98-50(72(119)103-56)25-11-15-31-80)100-75(122)58-40-60(108)88-34-17-13-27-49(68(115)94-45(3)66(113)96-53(29-19-35-89-78(83)84)70(117)97-51(73(120)104-58)26-12-16-32-81)101-77(124)64(46(4)106)105-76(123)57(38-47-21-7-5-8-22-47)95-63(111)43-92-61(109)41-91-62(110)42-93-67(114)48-23-9-6-10-24-48/h5-10,21-24,44-46,49-58,64,106H,11-20,25-43,80-81H2,1-4H3,(H2,82,112)(H,87,107)(H,88,108)(H,91,110)(H,92,109)(H,93,114)(H,94,115)(H,95,111)(H,96,113)(H,97,117)(H,98,118)(H,99,116)(H,100,122)(H,101,124)(H,102,121)(H,103,119)(H,104,120)(H,105,123)(H4,83,84,89)(H4,85,86,90)/t45-,46+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,64-/m0/s1
  • InChiKey: CRHPLLLIPVOCGM-ZNMAXEQTSA-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
Mus musculus opioid receptor-like 1 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
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily opioid receptor-like 1 367 aa 303 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0027 0.086 0.3201
Echinococcus granulosus cathepsin l1 0.0019 0.0274 0.0274
Brugia malayi Cathepsin L-like precursor 0.0027 0.086 0.086
Schistosoma mansoni cathepsin F (C01 family) 0.0027 0.086 0.086
Loa Loa (eye worm) hypothetical protein 0.0142 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0027 0.086 0.3201
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0027 0.086 0.3201
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0027 0.086 0.3201
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.005 0.2688 0.2688
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0142 1 1
Plasmodium vivax vivapain-2 0.0027 0.086 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0027 0.086 0.3201
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0027 0.086 0.3201
Plasmodium falciparum cysteine proteinase falcipain 3 0.0027 0.086 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0142 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0027 0.086 0.086
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0027 0.086 0.3201
Trypanosoma cruzi cysteine peptidase, putative 0.0027 0.086 0.086
Brugia malayi Cathepsin L-like precursor 0.0027 0.086 0.086
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0027 0.086 0.3201
Echinococcus multilocularis cathepsin b 0.0142 1 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0027 0.086 0.086
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0027 0.086 0.3201
Loa Loa (eye worm) cathepsin B 0.005 0.2688 0.2482
Onchocerca volvulus 0.0027 0.086 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0142 1 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0142 1 1
Brugia malayi Cathepsin L-like precursor 0.0027 0.086 0.086
Trypanosoma cruzi cysteine peptidase, putative 0.0027 0.086 0.086
Onchocerca volvulus Cathepsin L homolog 0.0027 0.086 1
Entamoeba histolytica cysteine proteinase, putative 0.0019 0.0274 0.3182
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.005 0.2688 1
Onchocerca volvulus 0.0027 0.086 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.005 0.2688 0.2688
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0027 0.086 0.3201
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0027 0.086 0.3201
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0027 0.086 0.3201
Trypanosoma brucei cysteine peptidase C (CPC) 0.005 0.2688 1
Onchocerca volvulus 0.0027 0.086 1
Toxoplasma gondii cathepsin B 0.005 0.2688 1
Onchocerca volvulus 0.0027 0.086 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0027 0.086 0.0603
Onchocerca volvulus 0.0027 0.086 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0027 0.086 0.3201
Loa Loa (eye worm) fibroinase 0.0027 0.086 0.0603
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0027 0.086 0.3201
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0027 0.086 0.3201
Brugia malayi Cathepsin L-like precursor 0.0027 0.086 0.086
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0019 0.0274 0.0274
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0027 0.086 0.3201
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0027 0.086 0.3201
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0027 0.086 0.3201
Loa Loa (eye worm) ctsf protein 0.0027 0.086 0.0603
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0019 0.0274 0.1018
Echinococcus granulosus cathepsin b 0.0142 1 1
Brugia malayi Cathepsin L-like precursor 0.0027 0.086 0.086
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0027 0.086 0.3201
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0019 0.0274 0.1018
Onchocerca volvulus 0.0027 0.086 1
Trypanosoma cruzi cysteine peptidase, putative 0.0027 0.086 0.086
Echinococcus multilocularis cathepsin L cysteine protease 0.0027 0.086 0.086
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0027 0.086 0.0603
Trypanosoma cruzi cysteine peptidase, putative 0.0027 0.086 0.086
Entamoeba histolytica cysteine protease, putative 0.0027 0.086 1
Brugia malayi cathepsin L-like precursor 0.0019 0.0274 0.0274
Giardia lamblia Cathepsin B precursor 0.005 0.2688 0.5
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0027 0.086 0.086
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0027 0.086 0.3201
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0027 0.086 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0027 0.086 0.3201
Entamoeba histolytica cysteine proteinase, putative 0.0027 0.086 1
Onchocerca volvulus Cathepsin F homolog 0.0027 0.086 1
Brugia malayi Cathepsin L-like precursor 0.0019 0.0274 0.0274
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0027 0.086 0.3201
Echinococcus granulosus cathepsin l1 0.0027 0.086 0.086
Plasmodium vivax vivapain-2 0.0027 0.086 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0027 0.086 0.086
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0027 0.086 0.086
Giardia lamblia Cathepsin B precursor 0.005 0.2688 0.5
Giardia lamblia Cathepsin B precursor 0.005 0.2688 0.5
Brugia malayi Cathepsin L-like cysteine proteinase 0.0019 0.0274 0.0274
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0027 0.086 0.3201
Echinococcus multilocularis cysteine protease 0.0027 0.086 0.086
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0027 0.086 0.3201
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0142 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0019 0.0274 0.0274
Echinococcus multilocularis cysteine protease 0.0027 0.086 0.086
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0027 0.086 0.3201
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0027 0.086 0.3201
Echinococcus granulosus cathepsin b 0.0142 1 1
Onchocerca volvulus 0.0027 0.086 1
Echinococcus multilocularis cathepsin b 0.0142 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0027 0.086 0.3201
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0027 0.086 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0027 0.086 0.3201
Schistosoma mansoni cathepsin F (C01 family) 0.0027 0.086 0.086
Loa Loa (eye worm) hypothetical protein 0.0027 0.086 0.0603
Onchocerca volvulus Cathepsin L homolog 0.0027 0.086 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0027 0.086 0.3201
Entamoeba histolytica cysteine proteinase, putative 0.0027 0.086 1
Trypanosoma cruzi cruzipain precursor, putative 0.0027 0.086 0.086
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0027 0.086 0.3201
Echinococcus granulosus cathepsin L cysteine proteinase 0.0027 0.086 0.086
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0027 0.086 0.3201
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0027 0.086 0.3201
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0027 0.086 0.3201
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0027 0.086 0.3201
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.005 0.2688 1
Loa Loa (eye worm) cysteine protease 0.0027 0.086 0.0603
Brugia malayi Cathepsin L-like precursor 0.0019 0.0274 0.0274
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0027 0.086 0.3201
Brugia malayi Cathepsin L-like precursor 0.0027 0.086 0.086
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0027 0.086 0.3201

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 7 Antagonist activity at NOR in mouse Neuro-2a cells assessed as inhibition of nociceptin-induced ERK phosphorylation administered for 15 mins before nociceptin challenge by Alphascreen Surefire assay ChEMBL. 21067234
Inhibition (functional) Antagonist activity at NOR in mouse Neuro-2a cells assessed as inhibition of nociceptin-induced ERK phosphorylation at 100 nM administered for 15 mins before nociceptin challenge by Alphascreen Surefire assay ChEMBL. 21067234

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.