Detailed information for compound 175231

Basic information

Technical information
  • TDR Targets ID: 175231
  • Name: (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2- yl]-methylamino]-3-[[(2S)-2-[[(2S)-3-(1H-indo l-3-yl)-2-(2-methylpropoxycarbonylamino)propa noyl]amino]-6-[(2-methylphenyl)carbamoylamino ]hexanoyl]amino]-4-oxobutanoic acid
  • MW: 840.964 | Formula: C44H56N8O9
  • H donors: 8 H acceptors: 8 LogP: 4.25 Rotable bonds: 29
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC(COC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N)Cc1ccccc1)C)CC(=O)O)CCCCNC(=O)Nc1ccccc1C)Cc1c[nH]c2c1cccc2)C
  • InChi: 1S/C44H56N8O9/c1-27(2)26-61-44(60)51-35(23-30-25-47-33-19-11-9-17-31(30)33)41(57)48-34(20-12-13-21-46-43(59)50-32-18-10-8-14-28(32)3)40(56)49-36(24-38(53)54)42(58)52(4)37(39(45)55)22-29-15-6-5-7-16-29/h5-11,14-19,25,27,34-37,47H,12-13,20-24,26H2,1-4H3,(H2,45,55)(H,48,57)(H,49,56)(H,51,60)(H,53,54)(H2,46,50,59)/t34-,35-,36-,37-/m0/s1
  • InChiKey: ZTESUZUASFFSGQ-BQYLNSIHSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3S)-4-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]-methyl-amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(isobutoxycarbonylamino)propanoyl]amino]-6-(o-tolylcarbamoylamino)hexanoyl]amino]-4-oxo-butanoic acid
  • (3S)-4-[[(1S)-2-amino-1-benzyl-2-oxoethyl]-methylamino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[isobutoxy(oxo)methyl]amino]-1-oxopropyl]amino]-6-[[(2-methylanilino)-oxomethyl]amino]-1-oxohexyl]amino]-4-oxobutanoic acid
  • (3S)-4-[[(2S)-1-azanyl-1-oxo-3-phenyl-propan-2-yl]-methyl-amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxo-butanoic acid
  • (3S)-4-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]-methyl-amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(isobutoxycarbonylamino)propanoyl]amino]-6-(o-tolylcarbamoylamino)hexanoyl]amino]-4-keto-butyric acid
  • (3S)-4-[[(1S)-2-amino-2-oxo-1-(phenylmethyl)ethyl]-methyl-amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(isobutoxycarbonylamino)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxo-butanoic acid
  • (3S)-4-[[(1S)-2-amino-2-oxo-1-(phenylmethyl)ethyl]-methylamino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(isobutoxy-oxomethyl)amino]-1-oxopropyl]amino]-6-[[[(2-methylphenyl)amino]-oxomethyl]amino]-1-oxohexyl]amino]-4-oxobutanoic acid
  • (3S)-4-[[(1S)-2-amino-1-(benzyl)-2-keto-ethyl]-methyl-amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(isobutoxycarbonylamino)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-keto-butyric acid
  • (3S)-4-[[(2S)-1-amino-1-oxo-3-phenyl-propan-2-yl]-methyl-amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxo-butanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Cavia porcellus Cholecystokinin A receptor Starlite/ChEMBL References
Homo sapiens cholecystokinin B receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi sulfakinin receptor protein Get druggable targets OG5_132882 All targets in OG5_132882
Brugia malayi hypothetical protein Get druggable targets OG5_132882 All targets in OG5_132882
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132882 All targets in OG5_132882
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Forkhead box protein biniou homolog Cholecystokinin A receptor   430 aa 353 aa 22.1 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   430 aa 414 aa 23.4 %
Echinococcus multilocularis serotonin receptor Cholecystokinin A receptor   430 aa 427 aa 23.7 %
Echinococcus multilocularis rhodopsin orphan GPCR Cholecystokinin A receptor   430 aa 363 aa 19.3 %
Echinococcus multilocularis dro:myosuppressin receptor Cholecystokinin A receptor   430 aa 369 aa 23.0 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   430 aa 405 aa 24.2 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Cholecystokinin A receptor   430 aa 381 aa 21.5 %
Onchocerca volvulus Cholecystokinin A receptor   430 aa 410 aa 25.4 %
Echinococcus multilocularis neuropeptides capa receptor Cholecystokinin A receptor   430 aa 414 aa 19.8 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Cholecystokinin A receptor   430 aa 375 aa 26.4 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Cholecystokinin A receptor   430 aa 383 aa 22.7 %
Echinococcus granulosus biogenic amine 5HT receptor Cholecystokinin A receptor   430 aa 428 aa 23.6 %
Echinococcus granulosus rhodopsin orphan GPCR Cholecystokinin A receptor   430 aa 363 aa 19.6 %
Echinococcus granulosus orexin receptor type 2 Cholecystokinin A receptor   430 aa 383 aa 23.2 %
Echinococcus granulosus dro:myosuppressin receptor Cholecystokinin A receptor   430 aa 369 aa 23.0 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Cholecystokinin A receptor   430 aa 382 aa 25.1 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   430 aa 398 aa 23.9 %
Onchocerca volvulus Phospholipase d-related homolog Cholecystokinin A receptor   430 aa 359 aa 20.9 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Cholecystokinin A receptor   430 aa 384 aa 21.4 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   430 aa 415 aa 23.1 %
Schistosoma mansoni biogenic amine (5HT) receptor Cholecystokinin A receptor   430 aa 373 aa 28.4 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Cholecystokinin A receptor   430 aa 363 aa 24.5 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Cholecystokinin A receptor   430 aa 402 aa 26.1 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Cholecystokinin A receptor   430 aa 373 aa 27.3 %
Schistosoma mansoni rhodopsin-like orphan GPCR Cholecystokinin A receptor   430 aa 378 aa 23.8 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Cholecystokinin A receptor   430 aa 356 aa 27.5 %
Echinococcus multilocularis orexin receptor type 2 Cholecystokinin A receptor   430 aa 381 aa 23.6 %
Onchocerca volvulus Cholecystokinin A receptor   430 aa 377 aa 22.3 %
Onchocerca volvulus Cholecystokinin A receptor   430 aa 397 aa 29.0 %
Schistosoma japonicum FMRFamide receptor, putative Cholecystokinin A receptor   430 aa 364 aa 22.8 %
Schistosoma mansoni amine GPCR Cholecystokinin A receptor   430 aa 409 aa 24.7 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Cholecystokinin A receptor   430 aa 395 aa 24.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.3985 1 0.5
Trypanosoma brucei developmentally regulated phosphoprotein 0.3985 1 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.3985 1 0.5
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.3985 1 1
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.3985 1 0.5
Leishmania major developmentally regulated phosphoprotein-like protein 0.3985 1 1
Schistosoma mansoni pyruvate dehydrogenase 0.3985 1 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.1615 0.0855 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.3985 1 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 5 nM kg-1 Effective intraperitoneal dose of the compound required to reduce food intake by 50% in rats ChEMBL. 8295219
ED50 (functional) = 5 nM kg-1 Effective intraperitoneal dose of the compound required to reduce food intake by 50% in rats ChEMBL. 8295219
IC50 (binding) = 2.3 nM Inhibition of [125I]-Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreas ChEMBL. 8295219
IC50 (binding) = 2.3 nM Inhibition of [125I]-Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreas ChEMBL. 8295219
IC50 (binding) = 6100 nM Concentration required to inhibit 50% of specific binding to Cholecystokinin type B receptor in guinea pig cortex using [125I]-Bolton-Hunter CCK-8 ChEMBL. 8295219
IC50 (binding) = 6100 nM Concentration required to inhibit 50% of specific binding to Cholecystokinin type B receptor in guinea pig cortex using [125I]-Bolton-Hunter CCK-8 ChEMBL. 8295219
Max response (functional) = 100 % Maximum response at 10e-4 M in PI hydrolysis relative to maximal response elicited by CCK-8 in guinea pig ChEMBL. 8295219
Max response (functional) = 100 % Maximum response at 10e-4 M in PI hydrolysis relative to maximal response elicited by CCK-8 in guinea pig ChEMBL. 8295219
Ratio (binding) = 2600 Ratio (cortex/pancreas) of the compound ChEMBL. 8295219
Ratio (binding) = 2600 Ratio (cortex/pancreas) of the compound ChEMBL. 8295219

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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