Detailed information for compound 402272

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2347.68 | Formula: C107H167N33O27
  • H donors: 33 H acceptors: 28 LogP: -4.28 Rotable bonds: 79
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)C)CC(=O)N)[C@H](CC)C)Cc1ccc(cc1)O)Cc1c[nH]cn1)CCN=C(N)N)CC(C)C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)CC[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCC(=O)N)CCCN=C(N)N)C(=O)N)[C@H](O)C)[C@H](CC)C)CC(C)C)C)CCCN=C(N)N)Cc1ccc(cc1)O)Cc1ccc(cc1)O
  • InChi: 1S/C107H167N33O27/c1-13-55(7)84(101(164)129-73(58(10)142)49-82(109)148)137-98(161)77(47-62-26-32-66(146)33-27-62)133-97(160)78(48-63-50-117-52-122-63)134-93(156)72(38-42-121-106(115)116)127-94(157)74(43-53(3)4)130-88(151)57(9)123-99(162)79(51-141)135-96(159)76(46-61-24-30-65(145)31-25-61)132-95(158)75(45-60-22-28-64(144)29-23-60)131-91(154)70(21-18-41-120-105(113)114)136-107(167)140(12)80(44-54(5)6)100(163)138-85(56(8)14-2)102(165)139-86(59(11)143)103(166)128-68-19-15-16-39-118-83(149)37-35-67(87(110)150)124-89(152)69(20-17-40-119-104(111)112)125-92(155)71(126-90(68)153)34-36-81(108)147/h22-33,50,52-57,59,67-80,84-86,141,143-146H,13-21,34-49,51H2,1-12H3,(H2,108,147)(H2,109,148)(H2,110,150)(H,117,122)(H,118,149)(H,123,162)(H,124,152)(H,125,155)(H,126,153)(H,127,157)(H,128,166)(H,129,164)(H,130,151)(H,131,154)(H,132,158)(H,133,160)(H,134,156)(H,135,159)(H,136,167)(H,137,161)(H,138,163)(H,139,165)(H4,111,112,119)(H4,113,114,120)(H4,115,116,121)/t55-,56-,57-,59+,67+,68-,69+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,84-,85-,86-/m0/s1
  • InChiKey: HHNYCQXWIOPTNW-HEARAVIVSA-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
Homo sapiens neuropeptide Y receptor Y1 Starlite/ChEMBL References
Homo sapiens neuropeptide Y receptor Y2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis G protein coupled receptor 139 Get druggable targets OG5_127863 All targets in OG5_127863
Echinococcus multilocularis neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
Schistosoma mansoni neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
Echinococcus granulosus neuropeptide receptor Get druggable targets OG5_127863 All targets in OG5_127863
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Get druggable targets OG5_127863 All targets in OG5_127863
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyroglutamylated rfamide peptide receptor neuropeptide Y receptor Y2 381 aa 388 aa 20.4 %
Brugia malayi follicle stimulating hormone receptor neuropeptide Y receptor Y1 384 aa 345 aa 22.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.1382 1 1
Leishmania major cathepsin L-like protease 0.0638 0.3713 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0439 0.2038 0.3182
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0638 0.3713 1
Echinococcus multilocularis cathepsin b 0.1382 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0638 0.3713 1
Echinococcus multilocularis cysteine protease 0.0638 0.3713 0.2809
Trypanosoma cruzi cysteine peptidase, putative 0.0638 0.3713 0.3713
Schistosoma mansoni cathepsin F (C01 family) 0.0439 0.2038 0.2038
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0347 0.1257 0.1257
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0638 0.3713 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0638 0.3713 1
Trypanosoma cruzi cysteine proteinase, putative 0.0347 0.1257 0.1257
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0638 0.3713 0.2809
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0347 0.1257 0.1257
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0638 0.3713 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0638 0.3713 1
Leishmania major cathepsin L-like protease 0.0638 0.3713 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0638 0.3713 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0638 0.3713 0.2809
Brugia malayi Cathepsin L-like precursor 0.0638 0.3713 0.3713
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0638 0.3713 1
Plasmodium vivax unspecified product 0.0347 0.1257 0.3385
Brugia malayi Cathepsin L-like cysteine proteinase 0.0439 0.2038 0.2038
Echinococcus granulosus cathepsin L cysteine proteinase 0.0638 0.3713 0.2809
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0638 0.3713 1
Brugia malayi Cathepsin L-like precursor 0.0638 0.3713 0.3713
Leishmania major cathepsin L-like protease 0.0638 0.3713 1
Loa Loa (eye worm) hypothetical protein 0.0638 0.3713 0.3713
Giardia lamblia Cathepsin B precursor 0.053 0.2804 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.1382 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0638 0.3713 0.3713
Onchocerca volvulus 0.0638 0.3713 1
Onchocerca volvulus 0.0638 0.3713 1
Loa Loa (eye worm) cysteine protease 0.0638 0.3713 0.3713
Onchocerca volvulus 0.0638 0.3713 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0638 0.3713 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0638 0.3713 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0638 0.3713 0.2809
Echinococcus granulosus cathepsin l1 0.0638 0.3713 0.2809
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0638 0.3713 1
Loa Loa (eye worm) ctsf protein 0.0638 0.3713 0.3713
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0638 0.3713 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0638 0.3713 1
Trypanosoma cruzi cysteine proteinase, putative 0.0347 0.1257 0.1257
Entamoeba histolytica cysteine protease, putative 0.0638 0.3713 1
Echinococcus granulosus cathepsin b 0.1382 1 1
Plasmodium vivax vivapain-2 0.0638 0.3713 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0638 0.3713 1
Echinococcus granulosus cathepsin b 0.1382 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0638 0.3713 1
Leishmania major cathepsin L-like protease 0.0638 0.3713 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0638 0.3713 0.3713
Plasmodium vivax vivapain-1 0.0347 0.1257 0.3385
Brugia malayi Papain family cysteine protease containing protein 0.0347 0.1257 0.1257
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0638 0.3713 1
Trypanosoma cruzi cysteine protease, putative 0.0347 0.1257 0.1257
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0638 0.3713 1
Trypanosoma cruzi cysteine peptidase, putative 0.0638 0.3713 0.3713
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0638 0.3713 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0638 0.3713 0.3713
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0638 0.3713 1
Echinococcus multilocularis cysteine protease 0.0638 0.3713 0.2809
Giardia lamblia Cathepsin B precursor 0.053 0.2804 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0638 0.3713 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0439 0.2038 0.3182
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0638 0.3713 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0638 0.3713 1
Leishmania major cysteine peptidase A (CPA) 0.0638 0.3713 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0638 0.3713 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0638 0.3713 1
Leishmania major cathepsin L-like protease 0.0638 0.3713 1
Leishmania major cathepsin L-like protease 0.0638 0.3713 1
Echinococcus multilocularis cathepsin b 0.1382 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0638 0.3713 1
Brugia malayi Cathepsin L-like precursor 0.0638 0.3713 0.3713
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.1382 1 1
Plasmodium vivax vivapain-3 0.0347 0.1257 0.3385
Brugia malayi Cathepsin L-like precursor 0.0439 0.2038 0.2038
Leishmania major cathepsin L-like protease 0.0638 0.3713 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0638 0.3713 1
Loa Loa (eye worm) hypothetical protein 0.1382 1 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.1382 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0638 0.3713 1
Trypanosoma cruzi cruzipain precursor, putative 0.0638 0.3713 0.3713
Onchocerca volvulus Cathepsin F homolog 0.0638 0.3713 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.053 0.2804 0.2804
Onchocerca volvulus Cathepsin L homolog 0.0638 0.3713 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0638 0.3713 1
Loa Loa (eye worm) hypothetical protein 0.0439 0.2038 0.2038
Onchocerca volvulus 0.0638 0.3713 1
Onchocerca volvulus 0.0638 0.3713 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0638 0.3713 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0638 0.3713 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0638 0.3713 0.2809
Trypanosoma cruzi cysteine peptidase, putative 0.0347 0.1257 0.1257
Loa Loa (eye worm) cathepsin B 0.053 0.2804 0.2804
Schistosoma mansoni cathepsin F (C01 family) 0.0638 0.3713 0.3713
Entamoeba histolytica cysteine proteinase, putative 0.0638 0.3713 1
Trypanosoma cruzi cysteine peptidase, putative 0.0638 0.3713 0.3713
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.053 0.2804 0.2804
Brugia malayi Cathepsin L-like precursor 0.0638 0.3713 0.3713
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0347 0.1257 0.1257
Brugia malayi Cathepsin L-like precursor 0.0638 0.3713 0.3713
Plasmodium vivax vivapain-2 0.0638 0.3713 1
Loa Loa (eye worm) hypothetical protein 0.0439 0.2038 0.2038
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0638 0.3713 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0347 0.1257 0.1257
Echinococcus granulosus cathepsin l1 0.0439 0.2038 0.0894
Brugia malayi Papain family cysteine protease containing protein 0.0347 0.1257 0.1257
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0638 0.3713 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0638 0.3713 0.2809
Brugia malayi cathepsin L-like precursor 0.0439 0.2038 0.2038
Giardia lamblia Cathepsin B precursor 0.053 0.2804 0.5
Schistosoma mansoni cathepsin F (C01 family) 0.0638 0.3713 0.3713
Loa Loa (eye worm) fibroinase 0.0638 0.3713 0.3713
Entamoeba histolytica cysteine proteinase, putative 0.0439 0.2038 0.3182
Loa Loa (eye worm) hypothetical protein 0.0439 0.2038 0.2038
Onchocerca volvulus 0.0638 0.3713 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0638 0.3713 1
Trypanosoma brucei cysteine peptidase C (CPC) 0.053 0.2804 0.6301
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0638 0.3713 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0439 0.2038 0.2038
Onchocerca volvulus 0.0638 0.3713 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.1382 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0638 0.3713 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0638 0.3713 1
Brugia malayi Cathepsin L-like precursor 0.0439 0.2038 0.2038
Onchocerca volvulus Cathepsin L homolog 0.0638 0.3713 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0638 0.3713 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0638 0.3713 1
Trypanosoma cruzi cysteine peptidase, putative 0.0638 0.3713 0.3713
Toxoplasma gondii cathepsin CPL 0.0638 0.3713 1
Leishmania major cathepsin L-like protease 0.0638 0.3713 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0638 0.3713 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.053 0.2804 0.6301
Brugia malayi Cathepsin L-like precursor 0.0638 0.3713 0.3713

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) > 1000 nM Displacement of l25I-PYY from Neuropeptide Y receptor type 1 of human neuroblastoma SK-N-MC cells ChEMBL. 1433176
Kd (binding) > 1000 nM Displacement of l25I-PYY from Neuropeptide Y receptor type 2 of human neuroblastoma SK-N-BE cells ChEMBL. 1433176
Kd (binding) > 1000 nM Displacement of l25I-PYY from Neuropeptide Y receptor type 1 of human neuroblastoma SK-N-MC cells ChEMBL. 1433176
Kd (binding) > 1000 nM Displacement of l25I-PYY from Neuropeptide Y receptor type 2 of human neuroblastoma SK-N-BE cells ChEMBL. 1433176

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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