Detailed information for compound 379514

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1032.2 | Formula: C53H69N13O9
  • H donors: 12 H acceptors: 10 LogP: 2.5 Rotable bonds: 35
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)N)CC(C)C)NC(=O)[C@@H](NC(=O)c1cccc(c1)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)N)CCC(=O)N)C)Cc1nc[nH]c1)C
  • InChi: 1S/C53H69N13O9/c1-29(2)20-41(46(56)68)63-52(74)42(21-30(3)4)65-53(75)44(25-36-27-57-28-59-36)64-48(70)33-14-11-15-35(23-33)61-47(69)31(5)60-51(73)43(24-34-26-58-39-17-10-9-16-37(34)39)66-50(72)40(18-19-45(55)67)62-49(71)38(54)22-32-12-7-6-8-13-32/h6-17,23,26-31,38,40-44,58H,18-22,24-25,54H2,1-5H3,(H2,55,67)(H2,56,68)(H,57,59)(H,60,73)(H,61,69)(H,62,71)(H,63,74)(H,64,70)(H,65,75)(H,66,72)/t31-,38-,40-,41-,42-,43-,44-/m0/s1
  • InChiKey: ZARTZEIYNBUNPR-USXQZJOHSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Gastrin releasing peptide receptor 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
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Gastrin releasing peptide receptor   384 aa 329 aa 23.1 %
Echinococcus granulosus allatostatin A receptor Gastrin releasing peptide receptor   384 aa 349 aa 27.2 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Gastrin releasing peptide receptor   384 aa 327 aa 27.8 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Gastrin releasing peptide receptor   384 aa 386 aa 19.9 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Gastrin releasing peptide receptor   384 aa 385 aa 21.0 %
Onchocerca volvulus Gastrin releasing peptide receptor   384 aa 314 aa 22.0 %
Schistosoma mansoni peptide (allatostatin)-like receptor Gastrin releasing peptide receptor   384 aa 315 aa 27.3 %
Onchocerca volvulus Gastrin releasing peptide receptor   384 aa 330 aa 26.4 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Gastrin releasing peptide receptor   384 aa 370 aa 21.9 %
Onchocerca volvulus Gastrin releasing peptide receptor   384 aa 324 aa 24.4 %
Brugia malayi ORL1-like opioid receptor Gastrin releasing peptide receptor   384 aa 354 aa 22.3 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Gastrin releasing peptide receptor   384 aa 385 aa 25.2 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Gastrin releasing peptide receptor   384 aa 358 aa 22.9 %
Echinococcus granulosus thyrotropin releasing hormone receptor Gastrin releasing peptide receptor   384 aa 385 aa 25.2 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Gastrin releasing peptide receptor   384 aa 398 aa 23.6 %
Schistosoma japonicum Rhodopsin, putative Gastrin releasing peptide receptor   384 aa 327 aa 21.7 %
Schistosoma mansoni biogenic amine (5HT) receptor Gastrin releasing peptide receptor   384 aa 399 aa 23.6 %
Onchocerca volvulus Gastrin releasing peptide receptor   384 aa 333 aa 25.2 %
Onchocerca volvulus Gastrin releasing peptide receptor   384 aa 377 aa 22.0 %
Echinococcus multilocularis allatostatin A receptor Gastrin releasing peptide receptor   384 aa 375 aa 27.2 %
Echinococcus multilocularis neuropeptide receptor Gastrin releasing peptide receptor   384 aa 316 aa 26.3 %
Echinococcus granulosus neuropeptide receptor Gastrin releasing peptide receptor   384 aa 316 aa 26.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi p70 ribosomal S6 kinase beta 0.0207 0.4247 0.3821
Echinococcus granulosus serine/threonine protein kinase 0.0146 0.2712 1
Brugia malayi Hr1 repeat family protein 0.0071 0.0833 0.0154
Trichomonas vaginalis AGC family protein kinase 0.0071 0.0833 0.0883
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0092 0.1347 0.5
Echinococcus multilocularis peptidase Clp (S14 family) 0.006 0.0557 0.2053
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0073 0.0889 0.3278
Loa Loa (eye worm) AGC/PKN protein kinase 0.0071 0.0833 0.0154
Trichomonas vaginalis AGC family protein kinase 0.0071 0.0833 0.0883
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0092 0.1347 0.4969
Loa Loa (eye worm) AGC/AKT protein kinase 0.0216 0.4453 0.4042
Entamoeba histolytica PH domain containing protein kinase, putative 0.0146 0.2712 0.5373
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0136 0.2467 0.9097
Echinococcus multilocularis protein kinase c epsilon type 0.0071 0.0833 0.3071
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0185 0.3689 0.8077
Trichomonas vaginalis AGC family protein kinase 0.0216 0.4453 1
Schistosoma mansoni atypical protein kinase C 0.0071 0.0833 0.0246
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0065 0.0689 0.2541
Trichomonas vaginalis AGC family protein kinase 0.0216 0.4453 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0092 0.1347 1
Schistosoma mansoni hypothetical protein 0.0299 0.6536 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0163 0.3146 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0185 0.3689 0.8077
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0085 0.1193 0.4401
Echinococcus multilocularis GPCR, family 2 0.0138 0.2517 0.9281
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0065 0.0689 0.0777
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0185 0.3689 0.8077
Brugia malayi hypothetical protein 0.0105 0.1695 0.1081
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0138 0.2517 0.1963
Brugia malayi Protein kinase domain containing protein 0.0071 0.0833 0.0154
Plasmodium falciparum ataxin-2 like protein, putative 0.0163 0.3146 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0437 1 1
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0207 0.4247 0.3821
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0185 0.3689 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.1347 0.0707
Brugia malayi latrophilin 2 splice variant baaae 0.0299 0.6536 0.628
Echinococcus granulosus serine threonine protein kinase nrc 0.0138 0.2505 0.9239
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0689 0.0777
Brugia malayi Pax transcription factor protein 2 0.0259 0.553 0.5199
Loa Loa (eye worm) hypothetical protein 0.0437 1 1
Trichomonas vaginalis AGC family protein kinase 0.0079 0.1039 0.1403
Entamoeba histolytica protein kinase, putative 0.0071 0.0833 0.0381
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0085 0.1193 0.267
Onchocerca volvulus 0.0259 0.553 1
Schistosoma mansoni hypothetical protein 0.0073 0.0889 0.0341
Echinococcus multilocularis serine:threonine protein kinase N2 0.0071 0.0833 0.3071
Entamoeba histolytica protein kinase, putative 0.0216 0.4453 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0065 0.0689 0.2541
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0071 0.0833 0.0154
Trichomonas vaginalis AGC family protein kinase 0.0071 0.0833 0.0883
Echinococcus granulosus nervana 2 0.0136 0.2467 0.9097
Schistosoma mansoni hypothetical protein 0.0138 0.2517 0.3125
Echinococcus multilocularis protein kinase c iota type 0.0071 0.0833 0.3071
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0071 0.0833 0.0154
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0085 0.1193 0.4401
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0185 0.3689 0.8077
Brugia malayi isocitrate dehydrogenase 0.0085 0.1193 0.0541
Echinococcus granulosus Glutaredoxin protein 5 0.0136 0.2467 0.9097
Loa Loa (eye worm) isocitrate dehydrogenase 0.0085 0.1193 0.0541
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0185 0.3689 1
Brugia malayi hypothetical protein 0.0163 0.3146 0.2639
Schistosoma mansoni hypothetical protein 0.0138 0.2517 0.3125
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0092 0.1347 0.5
Brugia malayi Latrophilin receptor protein 2 0.0138 0.2517 0.1963
Trypanosoma cruzi PAB1-binding protein , putative 0.0163 0.3146 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0689 0.0521
Trypanosoma brucei rac serine-threonine kinase, putative 0.0216 0.4453 1
Schistosoma mansoni serine/threonine protein kinase 0.0071 0.0833 0.0246
Toxoplasma gondii LsmAD domain-containing protein 0.0163 0.3146 0.6395
Toxoplasma gondii AGC kinase 0.0207 0.4247 1
Schistosoma mansoni hypothetical protein 0.0138 0.2517 0.3125
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0071 0.0833 0.0154
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0437 1 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0138 0.2517 0.9281
Entamoeba histolytica protein kinase, putative 0.0207 0.4247 0.9452
Entamoeba histolytica protein kinase, putative 0.0216 0.4453 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0163 0.3146 1
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0071 0.0833 0.3071
Trypanosoma brucei PAB1-binding protein , putative 0.0163 0.3146 0.6709
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0138 0.2517 0.9281
Loa Loa (eye worm) hypothetical protein 0.0299 0.6536 0.628
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0071 0.0833 0.3071
Schistosoma mansoni serine/threonine protein kinase 0.0071 0.0833 0.0246
Schistosoma mansoni serine/threonine kinase 0.0071 0.0833 0.0246
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0071 0.0833 0.0154
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0138 0.2517 0.9281
Echinococcus multilocularis serine:threonine protein kinase 38 0.0071 0.0833 0.3071
Echinococcus granulosus GPCR family 2 0.0138 0.2517 0.9281
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0138 0.2505 0.9239
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0138 0.2505 0.6718
Schistosoma mansoni peptidase Clp (S14 family) 0.0092 0.1347 0.1126
Loa Loa (eye worm) pax transcription factor protein 2 0.0259 0.553 0.5199
Trichomonas vaginalis AGC family protein kinase 0.0216 0.4453 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0092 0.1347 0.5
Echinococcus multilocularis rac serine:threonine kinase 0.0146 0.2712 1
Echinococcus granulosus protein kinase c epsilon type 0.0071 0.0833 0.3071
Echinococcus granulosus protein kinase c iota type 0.0071 0.0833 0.3071
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0085 0.1193 0.267
Schistosoma mansoni serine/threonine protein kinase 0.0071 0.0833 0.0246
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0185 0.3689 0.3222
Echinococcus granulosus nervana 2 0.0136 0.2467 0.9097
Loa Loa (eye worm) hypothetical protein 0.0138 0.2517 0.1963
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0146 0.2712 0.8369
Entamoeba histolytica PH domain containing protein kinase, putative 0.0146 0.2712 0.5373
Leishmania major hypothetical protein, conserved 0.0163 0.3146 1
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0138 0.2505 0.7594
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0071 0.0833 0.3071
Brugia malayi protein kinase C II. 0.0071 0.0833 0.0154
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0092 0.1347 0.0788
Schistosoma mansoni serine/threonine protein kinase 0.0071 0.0833 0.0246
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0085 0.1193 0.4401
Echinococcus multilocularis nervana 2 0.0136 0.2467 0.9097
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0092 0.1347 0.4969
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0185 0.3689 0.8077
Brugia malayi Protein kinase domain containing protein 0.0071 0.0833 0.0154
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0071 0.0833 0.3071
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0071 0.0833 0.3071
Schistosoma mansoni hypothetical protein 0.0138 0.2517 0.3125
Loa Loa (eye worm) latrophilin receptor protein 2 0.0138 0.2517 0.1963
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0085 0.1193 0.0862
Echinococcus granulosus serine:threonine protein kinase N2 0.0071 0.0833 0.3071
Trypanosoma cruzi Protein kinase B 0.0146 0.2712 0.8369
Schistosoma mansoni serine/threonine protein kinase 0.0071 0.0833 0.0246
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0138 0.2505 0.6718
Schistosoma mansoni serine/threonine-protein kinase 0.0146 0.2712 0.3459
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0085 0.1193 0.267
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0071 0.0833 0.3071
Trichomonas vaginalis AGC family protein kinase 0.0216 0.4453 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0185 0.3689 0.7971
Echinococcus granulosus peptidase Clp S14 family 0.006 0.0557 0.2053
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0085 0.1193 0.1791
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0185 0.3689 0.8077
Echinococcus multilocularis isocitrate dehydrogenase 0.0085 0.1193 0.4401
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0092 0.1347 0.0504
Loa Loa (eye worm) hypothetical protein 0.0071 0.0833 0.0154
Brugia malayi Protein kinase domain containing protein 0.0216 0.4453 0.4042
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0092 0.1347 0.0504
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0185 0.3689 0.3222
Brugia malayi Probable ClpP-like protease 0.0092 0.1347 0.0707
Trichomonas vaginalis AGC family protein kinase 0.0216 0.4453 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0092 0.1347 0.0788
Echinococcus multilocularis Glutaredoxin protein 5 0.0136 0.2467 0.9097
Entamoeba histolytica protein kinase 2, putative 0.0138 0.2505 0.4825
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0085 0.1193 0.4401
Echinococcus granulosus Protein kinase C brain isozyme 0.0071 0.0833 0.3071
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0138 0.2517 0.9281
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0138 0.2505 0.9239
Schistosoma mansoni serine/threonine protein kinase 0.0071 0.0833 0.0246
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0085 0.1193 0.1791
Loa Loa (eye worm) AGC/NDR protein kinase 0.0071 0.0833 0.0154
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0073 0.0889 0.3278
Trichomonas vaginalis AGC family protein kinase 0.0216 0.4453 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.0071 0.0833 0.3071
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0085 0.1193 0.4401
Echinococcus multilocularis serine threonine protein kinase 0.0071 0.0833 0.3071
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0085 0.1193 0.3737
Echinococcus granulosus protein kinase C gamma type 0.0071 0.0833 0.3071
Loa Loa (eye worm) hypothetical protein 0.0163 0.3146 0.2639
Echinococcus granulosus NDR protein kinase 0.0071 0.0833 0.3071
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0136 0.2467 0.9097
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.007 0.0794 0.0786
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0185 0.3689 0.7971
Schistosoma mansoni serine/threonine protein kinase 0.0071 0.0833 0.0246
Schistosoma mansoni serine/threonine-protein kinase 0.0146 0.2712 0.3459
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0128 0.226 1
Echinococcus multilocularis nervana 2 0.0136 0.2467 0.9097
Brugia malayi Isocitrate dehydrogenase 0.0085 0.1193 0.0541
Trichomonas vaginalis AGC family protein kinase 0.0216 0.4453 1
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0071 0.0833 0.3071
Plasmodium vivax ataxin-2 like protein, putative 0.0163 0.3146 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0092 0.1347 0.5
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 0.0689 0.0777

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 300 nM In vitro binding affinity against bombesin / GRP receptors on rat pancreatic acini. ChEMBL. 10882361
Ki (binding) = 300 nM In vitro binding affinity against bombesin / GRP receptors on rat pancreatic acini. ChEMBL. 10882361

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.
 
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External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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